Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-17112.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 17113. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 22-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------- NADPH_3307 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.4705 -10.5508 -0.6595 H -3.6083 -4.2677 -1.1899 H 4.7855 4.8201 3.7731 H 2.8694 4.3052 2.6698 H 1.0126 7.651 3.9647 H 4.3835 6.4061 5.5864 H 4.9708 7.2345 4.1349 H 1.0466 -4.2065 -3.1222 H 0.3982 6.6892 -0.4197 H -1.2527 -4.883 -3.0667 H 0.4354 7.6899 1.6087 H 1.0849 -3.9056 -0.2347 H -1.0429 4.2215 0.69 H -0.533 -6.3646 -0.4843 H -0.0561 5.1733 3.1498 H 1.1865 -2.0658 -1.8819 H -0.5145 -2.3298 -2.3131 H 1.3699 4.5537 -1.1942 H -0.3069 4.3049 -1.7306 H -6.7864 -9.406 -0.8991 H -6.8592 -7.8388 -1.2934 H 3.9654 10.1979 5.9844 H 4.8288 9.1058 5.1697 H 2.6151 -5.0237 -1.8592 H -1.6864 7.496 -0.3968 H -1.1446 7.4384 3.1789 C -2.9754 -9.6699 -0.7623 C -3.6094 -5.2881 -1.1273 C -4.3508 -7.2947 -1.0221 C -2.9571 -7.3251 -0.9608 C -5.0502 -8.5149 -0.9705 C 4.0149 5.4498 3.8046 C 2.8709 5.171 3.1601 C 1.8353 7.0913 3.9153 C 2.924 7.5332 4.592 C 2.9371 8.715 5.2866 C 4.1276 6.6843 4.5597 C 0.744 -4.7547 -2.2247 C -0.3582 6.2435 0.2349 C -0.5572 -5.5299 -2.5132 C -0.1386 6.7614 1.6673 C 0.3445 -3.8467 -1.0388 C -0.126 4.7309 0.3698 C -1.1256 -5.6595 -1.0817 C 0.6287 5.635 2.4289 C 0.2102 -2.3775 -1.4918 C 0.4112 4.094 -0.9319 N -2.288 -8.5003 -0.8346 N -4.3338 -9.6624 -0.8319 N -4.7417 -6.0168 -1.1197 N -2.5037 -6.0621 -1.0505 N 1.8048 5.9768 3.1734 N -6.354 -8.5907 -1.06 N 4.005 9.3967 5.5033 O 0.1476 -8.2229 -4.9449 O -0.7975 -6.1282 -5.4874 O -0.5918 0.3417 0.776 O 2.3015 1.9151 -2.1611 O 1.9217 9.2268 5.7385 O 1.4027 -6.3105 -4.7731 O -1.6374 0.0446 -1.3048 O 0.1178 1.8959 -2.9648 O -0.9054 -4.3492 -0.5384 O 0.8426 4.6377 1.4108 O 1.8331 -5.6147 -1.889 O -1.6345 6.5196 -0.3399 O -1.3801 7.0793 2.2984 O -0.3773 -6.6749 -3.1961 O -0.1574 -1.5773 -0.4861 O 0.574 2.7815 -0.7773 O 0.7536 0.4617 -1.1909 P 0.0736 -6.8337 -4.5796 P -0.413 -0.1492 -0.5666 P 0.9199 1.7778 -1.7717 H 0.7827 -8.7271 -4.6008 H -0.5011 -5.8672 -6.2741 H 0.0701 0.2922 1.3533 H 2.5746 2.6459 -2.5696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,27) 1.0205 estimate D2E/DX2 ! ! R2 R(2,28) 1.0223 estimate D2E/DX2 ! ! R3 R(3,32) 0.9957 estimate D2E/DX2 ! ! R4 R(4,33) 0.995 estimate D2E/DX2 ! ! R5 R(5,34) 0.9963 estimate D2E/DX2 ! ! R6 R(6,37) 1.0941 estimate D2E/DX2 ! ! R7 R(7,37) 1.0928 estimate D2E/DX2 ! ! R8 R(8,38) 1.0943 estimate D2E/DX2 ! ! R9 R(9,39) 1.0951 estimate D2E/DX2 ! ! R10 R(10,40) 1.0993 estimate D2E/DX2 ! ! R11 R(11,41) 1.0932 estimate D2E/DX2 ! ! R12 R(12,42) 1.0946 estimate D2E/DX2 ! ! R13 R(13,43) 1.0967 estimate D2E/DX2 ! ! R14 R(14,44) 1.0978 estimate D2E/DX2 ! ! R15 R(15,45) 1.0963 estimate D2E/DX2 ! ! R16 R(16,46) 1.0966 estimate D2E/DX2 ! ! R17 R(17,46) 1.0964 estimate D2E/DX2 ! ! R18 R(18,47) 1.0951 estimate D2E/DX2 ! ! R19 R(19,47) 1.0946 estimate D2E/DX2 ! ! R20 R(20,53) 0.9368 estimate D2E/DX2 ! ! R21 R(21,53) 0.9354 estimate D2E/DX2 ! ! R22 R(22,54) 0.9354 estimate D2E/DX2 ! ! R23 R(23,54) 0.9352 estimate D2E/DX2 ! ! R24 R(24,65) 0.9807 estimate D2E/DX2 ! ! R25 R(25,66) 0.9794 estimate D2E/DX2 ! ! R26 R(26,67) 0.9796 estimate D2E/DX2 ! ! R27 R(27,48) 1.3586 estimate D2E/DX2 ! ! R28 R(27,49) 1.3602 estimate D2E/DX2 ! ! R29 R(28,50) 1.3465 estimate D2E/DX2 ! ! R30 R(28,51) 1.3519 estimate D2E/DX2 ! ! R31 R(29,30) 1.3954 estimate D2E/DX2 ! ! R32 R(29,31) 1.4074 estimate D2E/DX2 ! ! R33 R(29,50) 1.3399 estimate D2E/DX2 ! ! R34 R(30,48) 1.3582 estimate D2E/DX2 ! ! R35 R(30,51) 1.3449 estimate D2E/DX2 ! ! R36 R(31,49) 1.3599 estimate D2E/DX2 ! ! R37 R(31,53) 1.3091 estimate D2E/DX2 ! ! R38 R(32,33) 1.3423 estimate D2E/DX2 ! ! R39 R(32,37) 1.4515 estimate D2E/DX2 ! ! R40 R(33,52) 1.3364 estimate D2E/DX2 ! ! R41 R(34,35) 1.3559 estimate D2E/DX2 ! ! R42 R(34,52) 1.3392 estimate D2E/DX2 ! ! R43 R(35,36) 1.3709 estimate D2E/DX2 ! ! R44 R(35,37) 1.4732 estimate D2E/DX2 ! ! R45 R(36,54) 1.2853 estimate D2E/DX2 ! ! R46 R(36,59) 1.2236 estimate D2E/DX2 ! ! R47 R(38,40) 1.5418 estimate D2E/DX2 ! ! R48 R(38,42) 1.5461 estimate D2E/DX2 ! ! R49 R(38,65) 1.4277 estimate D2E/DX2 ! ! R50 R(39,41) 1.5389 estimate D2E/DX2 ! ! R51 R(39,43) 1.5363 estimate D2E/DX2 ! ! R52 R(39,66) 1.4267 estimate D2E/DX2 ! ! R53 R(40,44) 1.5457 estimate D2E/DX2 ! ! R54 R(40,68) 1.3453 estimate D2E/DX2 ! ! R55 R(41,45) 1.5613 estimate D2E/DX2 ! ! R56 R(41,67) 1.4285 estimate D2E/DX2 ! ! R57 R(42,46) 1.5433 estimate D2E/DX2 ! ! R58 R(42,63) 1.4371 estimate D2E/DX2 ! ! R59 R(43,47) 1.5455 estimate D2E/DX2 ! ! R60 R(43,64) 1.425 estimate D2E/DX2 ! ! R61 R(44,51) 1.436 estimate D2E/DX2 ! ! R62 R(44,63) 1.4355 estimate D2E/DX2 ! ! R63 R(45,52) 1.4333 estimate D2E/DX2 ! ! R64 R(45,64) 1.4411 estimate D2E/DX2 ! ! R65 R(46,69) 1.3367 estimate D2E/DX2 ! ! R66 R(47,70) 1.3316 estimate D2E/DX2 ! ! R67 R(55,72) 1.4383 estimate D2E/DX2 ! ! R68 R(55,75) 0.8809 estimate D2E/DX2 ! ! R69 R(56,72) 1.4424 estimate D2E/DX2 ! ! R70 R(56,76) 0.8803 estimate D2E/DX2 ! ! R71 R(57,73) 1.4407 estimate D2E/DX2 ! ! R72 R(57,77) 0.8797 estimate D2E/DX2 ! ! R73 R(58,74) 1.442 estimate D2E/DX2 ! ! R74 R(58,78) 0.8806 estimate D2E/DX2 ! ! R75 R(60,72) 1.4414 estimate D2E/DX2 ! ! R76 R(61,73) 1.4428 estimate D2E/DX2 ! ! R77 R(62,74) 1.4425 estimate D2E/DX2 ! ! R78 R(68,72) 1.4638 estimate D2E/DX2 ! ! R79 R(69,73) 1.453 estimate D2E/DX2 ! ! R80 R(70,74) 1.4546 estimate D2E/DX2 ! ! R81 R(71,73) 1.4574 estimate D2E/DX2 ! ! R82 R(71,74) 1.4481 estimate D2E/DX2 ! ! A1 A(1,27,48) 119.8777 estimate D2E/DX2 ! ! A2 A(1,27,49) 120.2651 estimate D2E/DX2 ! ! A3 A(48,27,49) 119.8567 estimate D2E/DX2 ! ! A4 A(2,28,50) 122.779 estimate D2E/DX2 ! ! A5 A(2,28,51) 125.0342 estimate D2E/DX2 ! ! A6 A(50,28,51) 112.186 estimate D2E/DX2 ! ! A7 A(30,29,31) 118.4151 estimate D2E/DX2 ! ! A8 A(30,29,50) 108.3827 estimate D2E/DX2 ! ! A9 A(31,29,50) 133.2018 estimate D2E/DX2 ! ! A10 A(29,30,48) 120.9959 estimate D2E/DX2 ! ! A11 A(29,30,51) 108.2599 estimate D2E/DX2 ! ! A12 A(48,30,51) 130.744 estimate D2E/DX2 ! ! A13 A(29,31,49) 118.2646 estimate D2E/DX2 ! ! A14 A(29,31,53) 122.8642 estimate D2E/DX2 ! ! A15 A(49,31,53) 118.8691 estimate D2E/DX2 ! ! A16 A(3,32,33) 120.8678 estimate D2E/DX2 ! ! A17 A(3,32,37) 119.6208 estimate D2E/DX2 ! ! A18 A(33,32,37) 119.5112 estimate D2E/DX2 ! ! A19 A(4,33,32) 114.747 estimate D2E/DX2 ! ! A20 A(4,33,52) 121.8948 estimate D2E/DX2 ! ! A21 A(32,33,52) 123.3565 estimate D2E/DX2 ! ! A22 A(5,34,35) 117.0785 estimate D2E/DX2 ! ! A23 A(5,34,52) 118.4375 estimate D2E/DX2 ! ! A24 A(35,34,52) 124.4714 estimate D2E/DX2 ! ! A25 A(34,35,36) 122.7863 estimate D2E/DX2 ! ! A26 A(34,35,37) 117.2101 estimate D2E/DX2 ! ! A27 A(36,35,37) 120.0037 estimate D2E/DX2 ! ! A28 A(35,36,54) 123.407 estimate D2E/DX2 ! ! A29 A(35,36,59) 122.669 estimate D2E/DX2 ! ! A30 A(54,36,59) 113.9138 estimate D2E/DX2 ! ! A31 A(6,37,7) 108.2006 estimate D2E/DX2 ! ! A32 A(6,37,32) 106.8628 estimate D2E/DX2 ! ! A33 A(6,37,35) 108.484 estimate D2E/DX2 ! ! A34 A(7,37,32) 106.6126 estimate D2E/DX2 ! ! A35 A(7,37,35) 110.4141 estimate D2E/DX2 ! ! A36 A(32,37,35) 115.9796 estimate D2E/DX2 ! ! A37 A(8,38,40) 109.3755 estimate D2E/DX2 ! ! A38 A(8,38,42) 113.9734 estimate D2E/DX2 ! ! A39 A(8,38,65) 106.478 estimate D2E/DX2 ! ! A40 A(40,38,42) 102.7519 estimate D2E/DX2 ! ! A41 A(40,38,65) 112.6379 estimate D2E/DX2 ! ! A42 A(42,38,65) 111.747 estimate D2E/DX2 ! ! A43 A(9,39,41) 108.7141 estimate D2E/DX2 ! ! A44 A(9,39,43) 110.4147 estimate D2E/DX2 ! ! A45 A(9,39,66) 107.3553 estimate D2E/DX2 ! ! A46 A(41,39,43) 103.1826 estimate D2E/DX2 ! ! A47 A(41,39,66) 115.946 estimate D2E/DX2 ! ! A48 A(43,39,66) 111.1694 estimate D2E/DX2 ! ! A49 A(10,40,38) 109.4062 estimate D2E/DX2 ! ! A50 A(10,40,44) 106.4384 estimate D2E/DX2 ! ! A51 A(10,40,68) 109.2603 estimate D2E/DX2 ! ! A52 A(38,40,44) 100.3236 estimate D2E/DX2 ! ! A53 A(38,40,68) 114.2083 estimate D2E/DX2 ! ! A54 A(44,40,68) 116.6123 estimate D2E/DX2 ! ! A55 A(11,41,39) 108.1121 estimate D2E/DX2 ! ! A56 A(11,41,45) 112.3882 estimate D2E/DX2 ! ! A57 A(11,41,67) 106.9179 estimate D2E/DX2 ! ! A58 A(39,41,45) 106.3425 estimate D2E/DX2 ! ! A59 A(39,41,67) 111.2284 estimate D2E/DX2 ! ! A60 A(45,41,67) 111.8492 estimate D2E/DX2 ! ! A61 A(12,42,38) 110.9203 estimate D2E/DX2 ! ! A62 A(12,42,46) 109.0081 estimate D2E/DX2 ! ! A63 A(12,42,63) 108.2818 estimate D2E/DX2 ! ! A64 A(38,42,46) 110.881 estimate D2E/DX2 ! ! A65 A(38,42,63) 106.6467 estimate D2E/DX2 ! ! A66 A(46,42,63) 111.0635 estimate D2E/DX2 ! ! A67 A(13,43,39) 110.892 estimate D2E/DX2 ! ! A68 A(13,43,47) 110.1878 estimate D2E/DX2 ! ! A69 A(13,43,64) 108.9427 estimate D2E/DX2 ! ! A70 A(39,43,47) 112.6019 estimate D2E/DX2 ! ! A71 A(39,43,64) 103.3728 estimate D2E/DX2 ! ! A72 A(47,43,64) 110.6141 estimate D2E/DX2 ! ! A73 A(14,44,40) 111.0586 estimate D2E/DX2 ! ! A74 A(14,44,51) 109.0339 estimate D2E/DX2 ! ! A75 A(14,44,63) 107.3078 estimate D2E/DX2 ! ! A76 A(40,44,51) 113.3614 estimate D2E/DX2 ! ! A77 A(40,44,63) 102.5671 estimate D2E/DX2 ! ! A78 A(51,44,63) 113.2595 estimate D2E/DX2 ! ! A79 A(15,45,41) 108.5197 estimate D2E/DX2 ! ! A80 A(15,45,52) 105.7494 estimate D2E/DX2 ! ! A81 A(15,45,64) 105.416 estimate D2E/DX2 ! ! A82 A(41,45,52) 118.9867 estimate D2E/DX2 ! ! A83 A(41,45,64) 103.1557 estimate D2E/DX2 ! ! A84 A(52,45,64) 114.217 estimate D2E/DX2 ! ! A85 A(16,46,17) 108.0377 estimate D2E/DX2 ! ! A86 A(16,46,42) 107.31 estimate D2E/DX2 ! ! A87 A(16,46,69) 110.0182 estimate D2E/DX2 ! ! A88 A(17,46,42) 108.5919 estimate D2E/DX2 ! ! A89 A(17,46,69) 110.8412 estimate D2E/DX2 ! ! A90 A(42,46,69) 111.899 estimate D2E/DX2 ! ! A91 A(18,47,19) 108.5835 estimate D2E/DX2 ! ! A92 A(18,47,43) 109.4533 estimate D2E/DX2 ! ! A93 A(18,47,70) 109.545 estimate D2E/DX2 ! ! A94 A(19,47,43) 107.887 estimate D2E/DX2 ! ! A95 A(19,47,70) 110.7845 estimate D2E/DX2 ! ! A96 A(43,47,70) 110.5425 estimate D2E/DX2 ! ! A97 A(27,48,30) 120.0392 estimate D2E/DX2 ! ! A98 A(27,49,31) 122.4112 estimate D2E/DX2 ! ! A99 A(28,50,29) 105.7364 estimate D2E/DX2 ! ! A100 A(28,51,30) 105.4101 estimate D2E/DX2 ! ! A101 A(28,51,44) 128.5469 estimate D2E/DX2 ! ! A102 A(30,51,44) 126.0328 estimate D2E/DX2 ! ! A103 A(33,52,34) 119.2832 estimate D2E/DX2 ! ! A104 A(33,52,45) 120.3726 estimate D2E/DX2 ! ! A105 A(34,52,45) 120.3253 estimate D2E/DX2 ! ! A106 A(20,53,21) 119.546 estimate D2E/DX2 ! ! A107 A(20,53,31) 119.8924 estimate D2E/DX2 ! ! A108 A(21,53,31) 120.5579 estimate D2E/DX2 ! ! A109 A(22,54,23) 119.1572 estimate D2E/DX2 ! ! A110 A(22,54,36) 120.386 estimate D2E/DX2 ! ! A111 A(23,54,36) 120.4485 estimate D2E/DX2 ! ! A112 A(72,55,75) 119.387 estimate D2E/DX2 ! ! A113 A(72,56,76) 120.2734 estimate D2E/DX2 ! ! A114 A(73,57,77) 119.9359 estimate D2E/DX2 ! ! A115 A(74,58,78) 120.0934 estimate D2E/DX2 ! ! A116 A(42,63,44) 108.712 estimate D2E/DX2 ! ! A117 A(43,64,45) 111.7121 estimate D2E/DX2 ! ! A118 A(24,65,38) 104.6208 estimate D2E/DX2 ! ! A119 A(25,66,39) 105.2914 estimate D2E/DX2 ! ! A120 A(26,67,41) 105.6481 estimate D2E/DX2 ! ! A121 A(40,68,72) 127.8305 estimate D2E/DX2 ! ! A122 A(46,69,73) 126.5157 estimate D2E/DX2 ! ! A123 A(47,70,74) 129.0381 estimate D2E/DX2 ! ! A124 A(73,71,74) 130.1428 estimate D2E/DX2 ! ! A125 A(55,72,56) 110.0979 estimate D2E/DX2 ! ! A126 A(55,72,60) 105.6073 estimate D2E/DX2 ! ! A127 A(55,72,68) 111.1419 estimate D2E/DX2 ! ! A128 A(56,72,60) 107.1474 estimate D2E/DX2 ! ! A129 A(56,72,68) 110.8394 estimate D2E/DX2 ! ! A130 A(60,72,68) 111.8107 estimate D2E/DX2 ! ! A131 A(57,73,61) 109.0095 estimate D2E/DX2 ! ! A132 A(57,73,69) 107.7642 estimate D2E/DX2 ! ! A133 A(57,73,71) 110.8382 estimate D2E/DX2 ! ! A134 A(61,73,69) 108.0379 estimate D2E/DX2 ! ! A135 A(61,73,71) 113.8182 estimate D2E/DX2 ! ! A136 A(69,73,71) 107.1522 estimate D2E/DX2 ! ! A137 A(58,74,62) 107.5546 estimate D2E/DX2 ! ! A138 A(58,74,70) 110.2884 estimate D2E/DX2 ! ! A139 A(58,74,71) 107.7503 estimate D2E/DX2 ! ! A140 A(62,74,70) 112.1299 estimate D2E/DX2 ! ! A141 A(62,74,71) 110.0157 estimate D2E/DX2 ! ! A142 A(70,74,71) 109.0028 estimate D2E/DX2 ! ! D1 D(1,27,48,30) -179.4797 estimate D2E/DX2 ! ! D2 D(49,27,48,30) 0.7478 estimate D2E/DX2 ! ! D3 D(1,27,49,31) -179.9151 estimate D2E/DX2 ! ! D4 D(48,27,49,31) -0.1435 estimate D2E/DX2 ! ! D5 D(2,28,50,29) -179.7191 estimate D2E/DX2 ! ! D6 D(51,28,50,29) 0.5992 estimate D2E/DX2 ! ! D7 D(2,28,51,30) 178.9332 estimate D2E/DX2 ! ! D8 D(2,28,51,44) -2.1893 estimate D2E/DX2 ! ! D9 D(50,28,51,30) -1.3935 estimate D2E/DX2 ! ! D10 D(50,28,51,44) 177.4839 estimate D2E/DX2 ! ! D11 D(31,29,30,48) -0.9517 estimate D2E/DX2 ! ! D12 D(31,29,30,51) 178.8915 estimate D2E/DX2 ! ! D13 D(50,29,30,48) 178.8589 estimate D2E/DX2 ! ! D14 D(50,29,30,51) -1.2979 estimate D2E/DX2 ! ! D15 D(30,29,31,49) 1.5087 estimate D2E/DX2 ! ! D16 D(30,29,31,53) -177.9683 estimate D2E/DX2 ! ! D17 D(50,29,31,49) -178.2447 estimate D2E/DX2 ! ! D18 D(50,29,31,53) 2.2783 estimate D2E/DX2 ! ! D19 D(30,29,50,28) 0.4267 estimate D2E/DX2 ! ! D20 D(31,29,50,28) -179.8019 estimate D2E/DX2 ! ! D21 D(29,30,48,27) -0.1826 estimate D2E/DX2 ! ! D22 D(51,30,48,27) -179.9861 estimate D2E/DX2 ! ! D23 D(29,30,51,28) 1.5943 estimate D2E/DX2 ! ! D24 D(29,30,51,44) -177.3201 estimate D2E/DX2 ! ! D25 D(48,30,51,28) -178.5831 estimate D2E/DX2 ! ! D26 D(48,30,51,44) 2.5025 estimate D2E/DX2 ! ! D27 D(29,31,49,27) -0.9948 estimate D2E/DX2 ! ! D28 D(53,31,49,27) 178.5036 estimate D2E/DX2 ! ! D29 D(29,31,53,20) -171.2831 estimate D2E/DX2 ! ! D30 D(29,31,53,21) 9.4256 estimate D2E/DX2 ! ! D31 D(49,31,53,20) 9.2428 estimate D2E/DX2 ! ! D32 D(49,31,53,21) -170.0485 estimate D2E/DX2 ! ! D33 D(3,32,33,4) 0.1801 estimate D2E/DX2 ! ! D34 D(3,32,33,52) 179.709 estimate D2E/DX2 ! ! D35 D(37,32,33,4) -179.6684 estimate D2E/DX2 ! ! D36 D(37,32,33,52) -0.1394 estimate D2E/DX2 ! ! D37 D(3,32,37,6) -56.8007 estimate D2E/DX2 ! ! D38 D(3,32,37,7) 58.7323 estimate D2E/DX2 ! ! D39 D(3,32,37,35) -177.8803 estimate D2E/DX2 ! ! D40 D(33,32,37,6) 123.0497 estimate D2E/DX2 ! ! D41 D(33,32,37,7) -121.4174 estimate D2E/DX2 ! ! D42 D(33,32,37,35) 1.97 estimate D2E/DX2 ! ! D43 D(4,33,52,34) 176.0251 estimate D2E/DX2 ! ! D44 D(4,33,52,45) -2.3938 estimate D2E/DX2 ! ! D45 D(32,33,52,34) -3.471 estimate D2E/DX2 ! ! D46 D(32,33,52,45) 178.11 estimate D2E/DX2 ! ! D47 D(5,34,35,36) -2.0834 estimate D2E/DX2 ! ! D48 D(5,34,35,37) 177.9182 estimate D2E/DX2 ! ! D49 D(52,34,35,36) 176.6004 estimate D2E/DX2 ! ! D50 D(52,34,35,37) -3.3979 estimate D2E/DX2 ! ! D51 D(5,34,52,33) -175.9483 estimate D2E/DX2 ! ! D52 D(5,34,52,45) 2.4715 estimate D2E/DX2 ! ! D53 D(35,34,52,33) 5.3844 estimate D2E/DX2 ! ! D54 D(35,34,52,45) -176.1958 estimate D2E/DX2 ! ! D55 D(34,35,36,54) -153.117 estimate D2E/DX2 ! ! D56 D(34,35,36,59) 25.6478 estimate D2E/DX2 ! ! D57 D(37,35,36,54) 26.8813 estimate D2E/DX2 ! ! D58 D(37,35,36,59) -154.3539 estimate D2E/DX2 ! ! D59 D(34,35,37,6) -120.5175 estimate D2E/DX2 ! ! D60 D(34,35,37,7) 121.0698 estimate D2E/DX2 ! ! D61 D(34,35,37,32) -0.3099 estimate D2E/DX2 ! ! D62 D(36,35,37,6) 59.4841 estimate D2E/DX2 ! ! D63 D(36,35,37,7) -58.9286 estimate D2E/DX2 ! ! D64 D(36,35,37,32) 179.6917 estimate D2E/DX2 ! ! D65 D(35,36,54,22) -179.892 estimate D2E/DX2 ! ! D66 D(35,36,54,23) 1.1588 estimate D2E/DX2 ! ! D67 D(59,36,54,22) 1.2454 estimate D2E/DX2 ! ! D68 D(59,36,54,23) -177.7038 estimate D2E/DX2 ! ! D69 D(8,38,40,10) -43.727 estimate D2E/DX2 ! ! D70 D(8,38,40,44) -155.3893 estimate D2E/DX2 ! ! D71 D(8,38,40,68) 79.0814 estimate D2E/DX2 ! ! D72 D(42,38,40,10) 77.6848 estimate D2E/DX2 ! ! D73 D(42,38,40,44) -33.9775 estimate D2E/DX2 ! ! D74 D(42,38,40,68) -159.5068 estimate D2E/DX2 ! ! D75 D(65,38,40,10) -161.9195 estimate D2E/DX2 ! ! D76 D(65,38,40,44) 86.4182 estimate D2E/DX2 ! ! D77 D(65,38,40,68) -39.1111 estimate D2E/DX2 ! ! D78 D(8,38,42,12) -110.3845 estimate D2E/DX2 ! ! D79 D(8,38,42,46) 10.8825 estimate D2E/DX2 ! ! D80 D(8,38,42,63) 131.9171 estimate D2E/DX2 ! ! D81 D(40,38,42,12) 131.3932 estimate D2E/DX2 ! ! D82 D(40,38,42,46) -107.3399 estimate D2E/DX2 ! ! D83 D(40,38,42,63) 13.6947 estimate D2E/DX2 ! ! D84 D(65,38,42,12) 10.3854 estimate D2E/DX2 ! ! D85 D(65,38,42,46) 131.6524 estimate D2E/DX2 ! ! D86 D(65,38,42,63) -107.313 estimate D2E/DX2 ! ! D87 D(8,38,65,24) 52.1715 estimate D2E/DX2 ! ! D88 D(40,38,65,24) 172.0528 estimate D2E/DX2 ! ! D89 D(42,38,65,24) -72.8703 estimate D2E/DX2 ! ! D90 D(9,39,41,11) 21.0485 estimate D2E/DX2 ! ! D91 D(9,39,41,45) -99.8501 estimate D2E/DX2 ! ! D92 D(9,39,41,67) 138.1465 estimate D2E/DX2 ! ! D93 D(43,39,41,11) 138.2805 estimate D2E/DX2 ! ! D94 D(43,39,41,45) 17.382 estimate D2E/DX2 ! ! D95 D(43,39,41,67) -104.6214 estimate D2E/DX2 ! ! D96 D(66,39,41,11) -99.9541 estimate D2E/DX2 ! ! D97 D(66,39,41,45) 139.1474 estimate D2E/DX2 ! ! D98 D(66,39,41,67) 17.144 estimate D2E/DX2 ! ! D99 D(9,39,43,13) -158.8586 estimate D2E/DX2 ! ! D100 D(9,39,43,47) -34.8708 estimate D2E/DX2 ! ! D101 D(9,39,43,64) 84.5327 estimate D2E/DX2 ! ! D102 D(41,39,43,13) 85.1147 estimate D2E/DX2 ! ! D103 D(41,39,43,47) -150.8975 estimate D2E/DX2 ! ! D104 D(41,39,43,64) -31.494 estimate D2E/DX2 ! ! D105 D(66,39,43,13) -39.8164 estimate D2E/DX2 ! ! D106 D(66,39,43,47) 84.1714 estimate D2E/DX2 ! ! D107 D(66,39,43,64) -156.4251 estimate D2E/DX2 ! ! D108 D(9,39,66,25) -58.3929 estimate D2E/DX2 ! ! D109 D(41,39,66,25) 63.3354 estimate D2E/DX2 ! ! D110 D(43,39,66,25) -179.2517 estimate D2E/DX2 ! ! D111 D(10,40,44,14) 175.0503 estimate D2E/DX2 ! ! D112 D(10,40,44,51) 51.8897 estimate D2E/DX2 ! ! D113 D(10,40,44,63) -70.5905 estimate D2E/DX2 ! ! D114 D(38,40,44,14) -71.0042 estimate D2E/DX2 ! ! D115 D(38,40,44,51) 165.8351 estimate D2E/DX2 ! ! D116 D(38,40,44,63) 43.3549 estimate D2E/DX2 ! ! D117 D(68,40,44,14) 52.8759 estimate D2E/DX2 ! ! D118 D(68,40,44,51) -70.2847 estimate D2E/DX2 ! ! D119 D(68,40,44,63) 167.2351 estimate D2E/DX2 ! ! D120 D(10,40,68,72) 55.7661 estimate D2E/DX2 ! ! D121 D(38,40,68,72) -67.1215 estimate D2E/DX2 ! ! D122 D(44,40,68,72) 176.4534 estimate D2E/DX2 ! ! D123 D(11,41,45,15) 133.1829 estimate D2E/DX2 ! ! D124 D(11,41,45,52) 12.3306 estimate D2E/DX2 ! ! D125 D(11,41,45,64) -115.336 estimate D2E/DX2 ! ! D126 D(39,41,45,15) -108.7071 estimate D2E/DX2 ! ! D127 D(39,41,45,52) 130.4405 estimate D2E/DX2 ! ! D128 D(39,41,45,64) 2.774 estimate D2E/DX2 ! ! D129 D(67,41,45,15) 12.9012 estimate D2E/DX2 ! ! D130 D(67,41,45,52) -107.9512 estimate D2E/DX2 ! ! D131 D(67,41,45,64) 124.3823 estimate D2E/DX2 ! ! D132 D(11,41,67,26) -59.4779 estimate D2E/DX2 ! ! D133 D(39,41,67,26) -177.3011 estimate D2E/DX2 ! ! D134 D(45,41,67,26) 63.9496 estimate D2E/DX2 ! ! D135 D(12,42,46,16) 62.092 estimate D2E/DX2 ! ! D136 D(12,42,46,17) 178.645 estimate D2E/DX2 ! ! D137 D(12,42,46,69) -58.6866 estimate D2E/DX2 ! ! D138 D(38,42,46,16) -60.2942 estimate D2E/DX2 ! ! D139 D(38,42,46,17) 56.2587 estimate D2E/DX2 ! ! D140 D(38,42,46,69) 178.9272 estimate D2E/DX2 ! ! D141 D(63,42,46,16) -178.6849 estimate D2E/DX2 ! ! D142 D(63,42,46,17) -62.132 estimate D2E/DX2 ! ! D143 D(63,42,46,69) 60.5365 estimate D2E/DX2 ! ! D144 D(12,42,63,44) -104.9517 estimate D2E/DX2 ! ! D145 D(38,42,63,44) 14.473 estimate D2E/DX2 ! ! D146 D(46,42,63,44) 135.391 estimate D2E/DX2 ! ! D147 D(13,43,47,18) -175.2275 estimate D2E/DX2 ! ! D148 D(13,43,47,19) 66.794 estimate D2E/DX2 ! ! D149 D(13,43,47,70) -54.4804 estimate D2E/DX2 ! ! D150 D(39,43,47,18) 60.3961 estimate D2E/DX2 ! ! D151 D(39,43,47,19) -57.5823 estimate D2E/DX2 ! ! D152 D(39,43,47,70) -178.8568 estimate D2E/DX2 ! ! D153 D(64,43,47,18) -54.7076 estimate D2E/DX2 ! ! D154 D(64,43,47,19) -172.686 estimate D2E/DX2 ! ! D155 D(64,43,47,70) 66.0395 estimate D2E/DX2 ! ! D156 D(13,43,64,45) -81.5577 estimate D2E/DX2 ! ! D157 D(39,43,64,45) 36.4199 estimate D2E/DX2 ! ! D158 D(47,43,64,45) 157.1827 estimate D2E/DX2 ! ! D159 D(14,44,51,28) 149.481 estimate D2E/DX2 ! ! D160 D(14,44,51,30) -31.8572 estimate D2E/DX2 ! ! D161 D(40,44,51,28) -86.2511 estimate D2E/DX2 ! ! D162 D(40,44,51,30) 92.4107 estimate D2E/DX2 ! ! D163 D(63,44,51,28) 30.0852 estimate D2E/DX2 ! ! D164 D(63,44,51,30) -151.253 estimate D2E/DX2 ! ! D165 D(14,44,63,42) 80.3958 estimate D2E/DX2 ! ! D166 D(40,44,63,42) -36.6735 estimate D2E/DX2 ! ! D167 D(51,44,63,42) -159.2226 estimate D2E/DX2 ! ! D168 D(15,45,52,33) 97.8683 estimate D2E/DX2 ! ! D169 D(15,45,52,34) -80.5341 estimate D2E/DX2 ! ! D170 D(41,45,52,33) -139.888 estimate D2E/DX2 ! ! D171 D(41,45,52,34) 41.7096 estimate D2E/DX2 ! ! D172 D(64,45,52,33) -17.5796 estimate D2E/DX2 ! ! D173 D(64,45,52,34) 164.018 estimate D2E/DX2 ! ! D174 D(15,45,64,43) 89.0403 estimate D2E/DX2 ! ! D175 D(41,45,64,43) -24.714 estimate D2E/DX2 ! ! D176 D(52,45,64,43) -155.3173 estimate D2E/DX2 ! ! D177 D(16,46,69,73) 62.7156 estimate D2E/DX2 ! ! D178 D(17,46,69,73) -56.7119 estimate D2E/DX2 ! ! D179 D(42,46,69,73) -178.0914 estimate D2E/DX2 ! ! D180 D(18,47,70,74) -66.4059 estimate D2E/DX2 ! ! D181 D(19,47,70,74) 53.3598 estimate D2E/DX2 ! ! D182 D(43,47,70,74) 172.9017 estimate D2E/DX2 ! ! D183 D(75,55,72,56) 165.602 estimate D2E/DX2 ! ! D184 D(75,55,72,60) 50.2499 estimate D2E/DX2 ! ! D185 D(75,55,72,68) -71.1917 estimate D2E/DX2 ! ! D186 D(76,56,72,55) -80.6934 estimate D2E/DX2 ! ! D187 D(76,56,72,60) 33.6821 estimate D2E/DX2 ! ! D188 D(76,56,72,68) 155.9237 estimate D2E/DX2 ! ! D189 D(77,57,73,61) 179.8926 estimate D2E/DX2 ! ! D190 D(77,57,73,69) 62.8741 estimate D2E/DX2 ! ! D191 D(77,57,73,71) -54.0812 estimate D2E/DX2 ! ! D192 D(78,58,74,62) 58.55 estimate D2E/DX2 ! ! D193 D(78,58,74,70) -64.0105 estimate D2E/DX2 ! ! D194 D(78,58,74,71) 177.1183 estimate D2E/DX2 ! ! D195 D(40,68,72,55) 179.6419 estimate D2E/DX2 ! ! D196 D(40,68,72,56) -57.5782 estimate D2E/DX2 ! ! D197 D(40,68,72,60) 61.9021 estimate D2E/DX2 ! ! D198 D(46,69,73,57) -171.877 estimate D2E/DX2 ! ! D199 D(46,69,73,61) 70.4747 estimate D2E/DX2 ! ! D200 D(46,69,73,71) -52.5491 estimate D2E/DX2 ! ! D201 D(47,70,74,58) 71.8903 estimate D2E/DX2 ! ! D202 D(47,70,74,62) -47.9428 estimate D2E/DX2 ! ! D203 D(47,70,74,71) -170.0052 estimate D2E/DX2 ! ! D204 D(74,71,73,57) -77.7986 estimate D2E/DX2 ! ! D205 D(74,71,73,61) 45.4992 estimate D2E/DX2 ! ! D206 D(74,71,73,69) 164.8707 estimate D2E/DX2 ! ! D207 D(73,71,74,58) 175.7178 estimate D2E/DX2 ! ! D208 D(73,71,74,62) -67.3036 estimate D2E/DX2 ! ! D209 D(73,71,74,70) 56.028 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 443 maximum allowed number of steps= 468. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.768902 2.073223 -2.497781 2 1 0 4.519509 2.191517 1.174160 3 1 0 -7.456070 -1.188213 -3.604782 4 1 0 -6.148699 -0.487171 -1.886308 5 1 0 -9.182843 1.559626 -0.176501 6 1 0 -9.420492 0.236200 -3.882539 7 1 0 -9.817062 -1.221461 -2.957348 8 1 0 4.003807 -2.545530 -0.469028 9 1 0 -6.659469 -0.880818 2.687470 10 1 0 5.153331 -0.772929 0.664107 11 1 0 -8.271965 0.398248 1.748834 12 1 0 2.732206 -0.648793 -2.262093 13 1 0 -4.451444 1.071728 1.844893 14 1 0 5.440588 0.519259 -2.098071 15 1 0 -6.396215 1.943371 0.004128 16 1 0 1.601353 -1.938454 -0.482655 17 1 0 2.398812 -0.958498 0.763449 18 1 0 -4.689250 -1.994809 1.696677 19 1 0 -3.875389 -1.104352 3.002818 20 1 0 9.851787 5.029263 0.856310 21 1 0 8.581315 4.726876 1.810958 22 1 0 -12.899181 0.592556 -2.306882 23 1 0 -11.836541 -0.529070 -2.770163 24 1 0 3.935127 -2.805525 -2.625614 25 1 0 -6.897437 0.625504 4.321904 26 1 0 -8.200620 2.634574 1.611212 27 6 0 9.125923 2.325443 -1.746488 28 6 0 5.424902 2.293585 0.710497 29 6 0 7.389665 3.027549 0.276690 30 6 0 7.060321 2.042500 -0.655133 31 6 0 8.648577 3.648892 0.177776 32 6 0 -7.852905 -0.635098 -2.878199 33 6 0 -7.103204 -0.208636 -1.849645 34 6 0 -8.855997 0.951981 -0.895166 35 6 0 -9.751502 0.578517 -1.842299 36 6 0 -11.065730 0.967613 -1.815851 37 6 0 -9.259722 -0.281828 -2.932385 38 6 0 4.267094 -1.686794 -1.094207 39 6 0 -6.296662 0.143318 2.550327 40 6 0 5.383492 -0.876119 -0.405912 41 6 0 -7.310555 0.914893 1.687247 42 6 0 3.132645 -0.646979 -1.243328 43 6 0 -5.025333 0.150461 1.687921 44 6 0 5.147814 0.513641 -1.040017 45 6 0 -6.733580 0.926523 0.236548 46 6 0 1.986095 -0.937809 -0.252049 47 6 0 -4.130581 -1.084539 1.938603 48 7 0 7.922942 1.701960 -1.647420 49 7 0 9.470395 3.280197 -0.840985 50 7 0 6.356931 3.176164 1.117363 51 7 0 5.834894 1.574505 -0.358323 52 7 0 -7.582482 0.540001 -0.851700 53 7 0 9.062344 4.554812 1.027337 54 7 0 -12.016394 0.286149 -2.348702 55 8 0 8.491971 -2.875723 -0.372787 56 8 0 7.003538 -2.664938 1.448044 57 8 0 -1.066600 1.021719 -0.105509 58 8 0 -2.186618 -3.179487 0.648653 59 8 0 -11.440511 1.990940 -1.259496 60 8 0 6.394031 -3.796813 -0.483717 61 8 0 0.168016 0.410455 1.795374 62 8 0 -1.367492 -2.108243 2.545049 63 8 0 3.718809 0.640743 -0.991652 64 8 0 -5.530786 0.141670 0.355632 65 8 0 4.670491 -2.214481 -2.358031 66 8 0 -6.042822 0.682093 3.846805 67 8 0 -7.516151 2.236787 2.188240 68 8 0 6.613774 -1.401841 -0.546493 69 8 0 1.003574 -0.036498 -0.347826 70 8 0 -3.030971 -1.024549 1.190057 71 8 0 -0.826094 -1.300796 0.385695 72 15 0 7.123213 -2.655922 0.010601 73 15 0 -0.204020 0.015112 0.458607 74 15 0 -1.862303 -1.890456 1.207690 75 1 0 8.678844 -3.083495 -1.208181 76 1 0 6.964582 -3.427918 1.885325 77 1 0 -1.378961 0.924696 -0.922120 78 1 0 -2.776113 -3.698095 1.047483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1146241 0.0153606 0.0148688 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7021.3122650096 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.13404546 A.U. after 15 cycles Convg = 0.6784D-08 -V/T = 2.0051 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.23120 -77.22438 -77.20555 -19.23875 -19.20889 Alpha occ. eigenvalues -- -19.20848 -19.20389 -19.20181 -19.19961 -19.18836 Alpha occ. eigenvalues -- -19.18616 -19.18323 -19.18275 -19.17381 -19.17108 Alpha occ. eigenvalues -- -19.16037 -19.07517 -19.05673 -19.05602 -19.03654 Alpha occ. eigenvalues -- -14.40842 -14.39838 -14.34308 -14.33723 -14.31812 Alpha occ. eigenvalues -- -14.30993 -14.30658 -10.30468 -10.30380 -10.28268 Alpha occ. eigenvalues -- -10.27916 -10.27188 -10.26985 -10.26943 -10.26910 Alpha occ. eigenvalues -- -10.26556 -10.26431 -10.26002 -10.25961 -10.24687 Alpha occ. eigenvalues -- -10.24605 -10.23789 -10.23705 -10.21747 -10.19922 Alpha occ. eigenvalues -- -10.19412 -10.18469 -10.17712 -6.69214 -6.68578 Alpha occ. eigenvalues -- -6.66662 -4.85598 -4.85530 -4.85114 -4.85006 Alpha occ. eigenvalues -- -4.84866 -4.84473 -4.82994 -4.82967 -4.82643 Alpha occ. eigenvalues -- -1.23526 -1.18118 -1.18065 -1.14052 -1.12684 Alpha occ. eigenvalues -- -1.12540 -1.11600 -1.10487 -1.08589 -1.07982 Alpha occ. eigenvalues -- -1.04889 -1.04242 -1.03460 -1.03294 -1.02879 Alpha occ. eigenvalues -- -1.01166 -0.97730 -0.94466 -0.94048 -0.92646 Alpha occ. eigenvalues -- -0.92280 -0.91645 -0.90269 -0.84302 -0.83747 Alpha occ. eigenvalues -- -0.82067 -0.81411 -0.80715 -0.80212 -0.78403 Alpha occ. eigenvalues -- -0.76996 -0.75766 -0.74082 -0.72698 -0.71751 Alpha occ. eigenvalues -- -0.69709 -0.68376 -0.67834 -0.67056 -0.66722 Alpha occ. eigenvalues -- -0.65819 -0.64678 -0.64356 -0.63934 -0.63594 Alpha occ. eigenvalues -- -0.62381 -0.60839 -0.60231 -0.59943 -0.59359 Alpha occ. eigenvalues -- -0.58584 -0.58467 -0.57622 -0.56744 -0.56538 Alpha occ. eigenvalues -- -0.55408 -0.54454 -0.54110 -0.53557 -0.53111 Alpha occ. eigenvalues -- -0.52814 -0.52518 -0.51984 -0.51597 -0.51031 Alpha occ. eigenvalues -- -0.50760 -0.50755 -0.50385 -0.49623 -0.49372 Alpha occ. eigenvalues -- -0.48787 -0.48438 -0.47655 -0.47132 -0.46771 Alpha occ. eigenvalues -- -0.46618 -0.46301 -0.45905 -0.45612 -0.45307 Alpha occ. eigenvalues -- -0.45172 -0.44816 -0.44273 -0.44187 -0.43638 Alpha occ. eigenvalues -- -0.43398 -0.43041 -0.42732 -0.41892 -0.41507 Alpha occ. eigenvalues -- -0.41198 -0.41068 -0.40336 -0.39278 -0.39187 Alpha occ. eigenvalues -- -0.38806 -0.38702 -0.38556 -0.38347 -0.37913 Alpha occ. eigenvalues -- -0.37720 -0.36807 -0.36625 -0.36085 -0.35595 Alpha occ. eigenvalues -- -0.35319 -0.34244 -0.33993 -0.33508 -0.33168 Alpha occ. eigenvalues -- -0.32887 -0.31489 -0.30121 -0.29916 -0.29583 Alpha occ. eigenvalues -- -0.29359 -0.28995 -0.28389 -0.28113 -0.27578 Alpha occ. eigenvalues -- -0.26786 -0.26526 -0.26415 -0.26119 -0.25356 Alpha occ. eigenvalues -- -0.25193 -0.24676 -0.24194 -0.24051 -0.22913 Alpha occ. eigenvalues -- -0.21734 -0.20475 -0.19014 Alpha virt. eigenvalues -- -0.03673 -0.01635 0.01295 0.01916 0.03440 Alpha virt. eigenvalues -- 0.03896 0.04327 0.04574 0.05003 0.05874 Alpha virt. eigenvalues -- 0.06232 0.06571 0.07770 0.08525 0.08666 Alpha virt. eigenvalues -- 0.08952 0.09782 0.10042 0.10510 0.10629 Alpha virt. eigenvalues -- 0.11026 0.11169 0.11809 0.11976 0.12324 Alpha virt. eigenvalues -- 0.12669 0.12998 0.13362 0.14024 0.14169 Alpha virt. eigenvalues -- 0.14384 0.14965 0.15020 0.15338 0.15659 Alpha virt. eigenvalues -- 0.15941 0.15977 0.16753 0.17207 0.17536 Alpha virt. eigenvalues -- 0.17672 0.17802 0.18369 0.18548 0.19188 Alpha virt. eigenvalues -- 0.19254 0.19665 0.19762 0.20447 0.20730 Alpha virt. eigenvalues -- 0.20898 0.21246 0.21769 0.22318 0.22740 Alpha virt. eigenvalues -- 0.23030 0.23127 0.23259 0.23813 0.24316 Alpha virt. eigenvalues -- 0.24488 0.24894 0.25322 0.25465 0.26457 Alpha virt. eigenvalues -- 0.26558 0.26970 0.27667 0.27799 0.28287 Alpha virt. eigenvalues -- 0.28869 0.29415 0.30347 0.30752 0.31482 Alpha virt. eigenvalues -- 0.32151 0.32501 0.33172 0.33404 0.34821 Alpha virt. eigenvalues -- 0.35743 0.36174 0.36637 0.37392 0.37727 Alpha virt. eigenvalues -- 0.38787 0.39447 0.39977 0.40314 0.40942 Alpha virt. eigenvalues -- 0.41549 0.41666 0.41890 0.42854 0.43525 Alpha virt. eigenvalues -- 0.44121 0.44623 0.44897 0.45541 0.46945 Alpha virt. eigenvalues -- 0.47735 0.48832 0.49973 0.50387 0.50622 Alpha virt. eigenvalues -- 0.52429 0.53139 0.53390 0.53475 0.53823 Alpha virt. eigenvalues -- 0.54215 0.54420 0.55010 0.55201 0.55527 Alpha virt. eigenvalues -- 0.56453 0.56991 0.57279 0.57488 0.57951 Alpha virt. eigenvalues -- 0.58149 0.58679 0.59103 0.59600 0.59804 Alpha virt. eigenvalues -- 0.60108 0.60549 0.61061 0.61210 0.61736 Alpha virt. eigenvalues -- 0.62257 0.62911 0.63197 0.63337 0.63796 Alpha virt. eigenvalues -- 0.64050 0.64193 0.64445 0.64777 0.65646 Alpha virt. eigenvalues -- 0.66113 0.66411 0.66640 0.67679 0.68249 Alpha virt. eigenvalues -- 0.68568 0.68666 0.69067 0.69964 0.70230 Alpha virt. eigenvalues -- 0.70397 0.70835 0.72011 0.72168 0.72452 Alpha virt. eigenvalues -- 0.72814 0.73397 0.73735 0.74226 0.74337 Alpha virt. eigenvalues -- 0.75129 0.75392 0.76139 0.76458 0.77099 Alpha virt. eigenvalues -- 0.77509 0.78092 0.78721 0.79106 0.79373 Alpha virt. eigenvalues -- 0.79669 0.79868 0.80917 0.81195 0.82197 Alpha virt. eigenvalues -- 0.82709 0.83206 0.83392 0.83530 0.83891 Alpha virt. eigenvalues -- 0.84268 0.84403 0.84670 0.85045 0.85297 Alpha virt. eigenvalues -- 0.85631 0.85762 0.86248 0.86856 0.87108 Alpha virt. eigenvalues -- 0.87487 0.87936 0.88271 0.88525 0.88756 Alpha virt. eigenvalues -- 0.89080 0.89559 0.90069 0.90208 0.90648 Alpha virt. eigenvalues -- 0.90893 0.91020 0.91379 0.92011 0.92101 Alpha virt. eigenvalues -- 0.93043 0.93698 0.93873 0.94097 0.94128 Alpha virt. eigenvalues -- 0.94925 0.95040 0.95109 0.95589 0.95767 Alpha virt. eigenvalues -- 0.96366 0.96910 0.97395 0.97679 0.97923 Alpha virt. eigenvalues -- 0.98414 0.98478 0.98694 0.98891 0.99280 Alpha virt. eigenvalues -- 0.99920 1.00080 1.00574 1.00805 1.01509 Alpha virt. eigenvalues -- 1.01661 1.02366 1.02947 1.03562 1.03760 Alpha virt. eigenvalues -- 1.03994 1.04564 1.04713 1.05844 1.06812 Alpha virt. eigenvalues -- 1.07647 1.07912 1.09038 1.09493 1.09962 Alpha virt. eigenvalues -- 1.10384 1.10932 1.11934 1.12264 1.12440 Alpha virt. eigenvalues -- 1.13166 1.13537 1.13624 1.13954 1.14636 Alpha virt. eigenvalues -- 1.15086 1.15841 1.16427 1.16959 1.17238 Alpha virt. eigenvalues -- 1.18045 1.18415 1.18992 1.19381 1.19652 Alpha virt. eigenvalues -- 1.20229 1.22173 1.22497 1.22814 1.23671 Alpha virt. eigenvalues -- 1.24914 1.25178 1.25383 1.25677 1.26209 Alpha virt. eigenvalues -- 1.28073 1.28249 1.28381 1.28941 1.29689 Alpha virt. eigenvalues -- 1.29964 1.30293 1.30517 1.31037 1.31740 Alpha virt. eigenvalues -- 1.32607 1.33006 1.33194 1.33391 1.33967 Alpha virt. eigenvalues -- 1.34880 1.35407 1.35798 1.36282 1.36854 Alpha virt. eigenvalues -- 1.37032 1.37467 1.37879 1.38130 1.39079 Alpha virt. eigenvalues -- 1.39484 1.40244 1.40550 1.41020 1.41445 Alpha virt. eigenvalues -- 1.42900 1.43151 1.43698 1.44326 1.46202 Alpha virt. eigenvalues -- 1.46619 1.47069 1.47843 1.48018 1.48368 Alpha virt. eigenvalues -- 1.48596 1.49528 1.49763 1.50363 1.51487 Alpha virt. eigenvalues -- 1.52231 1.53419 1.54025 1.54605 1.55026 Alpha virt. eigenvalues -- 1.56826 1.57836 1.58248 1.59094 1.60255 Alpha virt. eigenvalues -- 1.60757 1.61407 1.61809 1.62559 1.63009 Alpha virt. eigenvalues -- 1.63401 1.63505 1.64380 1.65914 1.66190 Alpha virt. eigenvalues -- 1.66776 1.66985 1.67165 1.67732 1.68289 Alpha virt. eigenvalues -- 1.68829 1.69871 1.70726 1.71485 1.71576 Alpha virt. eigenvalues -- 1.71891 1.72561 1.73050 1.74341 1.74626 Alpha virt. eigenvalues -- 1.74823 1.75330 1.75936 1.76374 1.76693 Alpha virt. eigenvalues -- 1.77344 1.77666 1.78608 1.79192 1.80084 Alpha virt. eigenvalues -- 1.80273 1.80647 1.81047 1.81161 1.81322 Alpha virt. eigenvalues -- 1.82613 1.83063 1.83812 1.83903 1.84739 Alpha virt. eigenvalues -- 1.85328 1.85720 1.86225 1.87306 1.87435 Alpha virt. eigenvalues -- 1.88000 1.88535 1.88876 1.89852 1.90349 Alpha virt. eigenvalues -- 1.90623 1.91097 1.91502 1.92186 1.92406 Alpha virt. eigenvalues -- 1.92998 1.93261 1.94092 1.94535 1.94809 Alpha virt. eigenvalues -- 1.95167 1.95533 1.96182 1.96465 1.96760 Alpha virt. eigenvalues -- 1.97859 1.98450 1.99313 2.00021 2.02159 Alpha virt. eigenvalues -- 2.02287 2.02728 2.03395 2.03892 2.04942 Alpha virt. eigenvalues -- 2.06303 2.06502 2.06679 2.07836 2.08311 Alpha virt. eigenvalues -- 2.09190 2.09492 2.10183 2.10452 2.11153 Alpha virt. eigenvalues -- 2.11960 2.12232 2.14061 2.14284 2.14578 Alpha virt. eigenvalues -- 2.14939 2.16303 2.17021 2.17452 2.18668 Alpha virt. eigenvalues -- 2.18861 2.18937 2.19321 2.19771 2.19899 Alpha virt. eigenvalues -- 2.20853 2.21002 2.21193 2.21366 2.22090 Alpha virt. eigenvalues -- 2.22458 2.22823 2.23590 2.24522 2.24842 Alpha virt. eigenvalues -- 2.26118 2.26681 2.26848 2.28484 2.28723 Alpha virt. eigenvalues -- 2.28880 2.29297 2.30725 2.30879 2.32109 Alpha virt. eigenvalues -- 2.32581 2.33871 2.33925 2.34846 2.35161 Alpha virt. eigenvalues -- 2.36005 2.36673 2.37743 2.38226 2.39345 Alpha virt. eigenvalues -- 2.39561 2.40723 2.41752 2.42711 2.44188 Alpha virt. eigenvalues -- 2.45218 2.45708 2.46027 2.46262 2.47063 Alpha virt. eigenvalues -- 2.48751 2.49118 2.49790 2.50294 2.51017 Alpha virt. eigenvalues -- 2.51514 2.51811 2.52462 2.53666 2.54004 Alpha virt. eigenvalues -- 2.55794 2.56109 2.56130 2.56885 2.57424 Alpha virt. eigenvalues -- 2.58320 2.60296 2.62614 2.62823 2.64028 Alpha virt. eigenvalues -- 2.64956 2.65590 2.65727 2.66710 2.67194 Alpha virt. eigenvalues -- 2.67418 2.67663 2.69170 2.69854 2.70703 Alpha virt. eigenvalues -- 2.70882 2.71621 2.72630 2.72981 2.73421 Alpha virt. eigenvalues -- 2.75013 2.76592 2.77482 2.78121 2.80140 Alpha virt. eigenvalues -- 2.80461 2.80913 2.81128 2.81744 2.83132 Alpha virt. eigenvalues -- 2.83851 2.84350 2.85484 2.85694 2.87373 Alpha virt. eigenvalues -- 2.89354 2.89978 2.90667 2.91418 2.93226 Alpha virt. eigenvalues -- 2.93761 2.94863 2.96232 2.97000 2.98002 Alpha virt. eigenvalues -- 2.98333 2.99450 3.01081 3.01435 3.03336 Alpha virt. eigenvalues -- 3.05383 3.07843 3.08607 3.10762 3.13800 Alpha virt. eigenvalues -- 3.20542 3.24793 3.31661 3.35017 3.41939 Alpha virt. eigenvalues -- 3.44006 3.47022 3.48567 3.49633 3.69272 Alpha virt. eigenvalues -- 3.72769 3.78779 3.79302 3.79469 3.80290 Alpha virt. eigenvalues -- 3.90214 3.90905 3.91296 3.92482 3.93274 Alpha virt. eigenvalues -- 4.01646 4.02049 4.05891 4.06239 4.07627 Alpha virt. eigenvalues -- 4.09061 4.09731 4.10263 4.14518 4.15668 Alpha virt. eigenvalues -- 4.15944 4.17644 4.19252 4.21326 4.23268 Alpha virt. eigenvalues -- 4.26153 4.26841 4.29951 4.30243 4.31677 Alpha virt. eigenvalues -- 4.36599 4.37516 4.38310 4.43204 4.45328 Alpha virt. eigenvalues -- 4.47521 4.49751 4.52479 4.58645 4.62886 Alpha virt. eigenvalues -- 4.71049 4.71952 4.74375 4.77290 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.157813 2 H 0.189683 3 H 0.123297 4 H 0.157780 5 H 0.148910 6 H 0.152924 7 H 0.126151 8 H 0.169911 9 H 0.132724 10 H 0.167986 11 H 0.144542 12 H 0.145961 13 H 0.184459 14 H 0.197074 15 H 0.155639 16 H 0.146837 17 H 0.182278 18 H 0.128082 19 H 0.209546 20 H 0.340255 21 H 0.350682 22 H 0.339762 23 H 0.319920 24 H 0.400158 25 H 0.405007 26 H 0.411609 27 C 0.178238 28 C 0.195786 29 C 0.224231 30 C 0.514072 31 C 0.475624 32 C -0.168646 33 C 0.088575 34 C 0.076040 35 C 0.056532 36 C 0.476528 37 C -0.350257 38 C 0.040912 39 C 0.104398 40 C 0.121770 41 C 0.040705 42 C 0.131526 43 C 0.123957 44 C 0.274374 45 C 0.304665 46 C -0.065613 47 C -0.064857 48 N -0.548692 49 N -0.538969 50 N -0.548134 51 N -0.490086 52 N -0.493328 53 N -0.731298 54 N -0.711205 55 O -0.482720 56 O -0.515083 57 O -0.481007 58 O -0.496631 59 O -0.566120 60 O -0.621757 61 O -0.550648 62 O -0.557686 63 O -0.526851 64 O -0.545550 65 O -0.611772 66 O -0.606449 67 O -0.624364 68 O -0.385842 69 O -0.349282 70 O -0.382470 71 O -0.334280 72 P 0.827072 73 P 0.890710 74 P 0.828059 75 H 0.453525 76 H 0.451236 77 H 0.429605 78 H 0.452469 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 C 0.336050 28 C 0.385469 29 C 0.224231 30 C 0.514072 31 C 0.475624 32 C -0.045348 33 C 0.246356 34 C 0.224950 35 C 0.056532 36 C 0.476528 37 C -0.071182 38 C 0.210823 39 C 0.237122 40 C 0.289756 41 C 0.185247 42 C 0.277486 43 C 0.308416 44 C 0.471448 45 C 0.460303 46 C 0.263503 47 C 0.272772 48 N -0.548692 49 N -0.538969 50 N -0.548134 51 N -0.490086 52 N -0.493328 53 N -0.040361 54 N -0.051523 55 O -0.029195 56 O -0.063847 57 O -0.051402 58 O -0.044161 59 O -0.566120 60 O -0.621757 61 O -0.550648 62 O -0.557686 63 O -0.526851 64 O -0.545550 65 O -0.211614 66 O -0.201443 67 O -0.212756 68 O -0.385842 69 O -0.349282 70 O -0.382470 71 O -0.334280 72 P 0.827072 73 P 0.890710 74 P 0.828059 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 67349.9694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.2314 Y= -5.9578 Z= -4.4635 Tot= 9.7082 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.195068344 RMS 0.033864991 Step number 1 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00318 0.00390 0.00873 Eigenvalues --- 0.00921 0.01215 0.01251 0.01315 0.01325 Eigenvalues --- 0.01338 0.01374 0.01818 0.01892 0.01979 Eigenvalues --- 0.02083 0.02104 0.02169 0.02229 0.02230 Eigenvalues --- 0.02265 0.02305 0.02346 0.02352 0.02388 Eigenvalues --- 0.02395 0.02416 0.02474 0.02529 0.02561 Eigenvalues --- 0.02597 0.02598 0.02692 0.02812 0.02895 Eigenvalues --- 0.02895 0.03029 0.03037 0.03209 0.03210 Eigenvalues --- 0.03449 0.03636 0.04177 0.04378 0.04549 Eigenvalues --- 0.04719 0.04905 0.04959 0.05005 0.05019 Eigenvalues --- 0.05038 0.05192 0.05215 0.05300 0.05300 Eigenvalues --- 0.05336 0.05357 0.05357 0.05404 0.05422 Eigenvalues --- 0.05497 0.05503 0.05521 0.05551 0.05768 Eigenvalues --- 0.05878 0.05992 0.06074 0.06124 0.06195 Eigenvalues --- 0.06544 0.06547 0.07010 0.07399 0.07899 Eigenvalues --- 0.08518 0.08752 0.09993 0.10678 0.10729 Eigenvalues --- 0.11653 0.11708 0.11709 0.12658 0.13083 Eigenvalues --- 0.13435 0.13531 0.13699 0.13945 0.14027 Eigenvalues --- 0.14585 0.14766 0.14954 0.15318 0.15375 Eigenvalues --- 0.15706 0.15806 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16499 Eigenvalues --- 0.17086 0.18386 0.19621 0.20008 0.20454 Eigenvalues --- 0.22018 0.22073 0.22085 0.22278 0.22392 Eigenvalues --- 0.22543 0.22564 0.22692 0.22751 0.23225 Eigenvalues --- 0.23426 0.23524 0.23652 0.24990 0.24991 Eigenvalues --- 0.24996 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25592 0.25650 0.27327 0.27520 Eigenvalues --- 0.27542 0.28035 0.28116 0.28228 0.33755 Eigenvalues --- 0.33923 0.34051 0.34063 0.34088 0.34098 Eigenvalues --- 0.34227 0.34231 0.34282 0.34291 0.34315 Eigenvalues --- 0.34346 0.34449 0.34483 0.34494 0.36967 Eigenvalues --- 0.37580 0.37800 0.38275 0.39462 0.39830 Eigenvalues --- 0.40133 0.40520 0.41203 0.41316 0.41462 Eigenvalues --- 0.43206 0.43970 0.44254 0.48351 0.48460 Eigenvalues --- 0.48580 0.49442 0.50188 0.50489 0.50809 Eigenvalues --- 0.51023 0.51257 0.51455 0.51495 0.51857 Eigenvalues --- 0.53038 0.53206 0.54793 0.55454 0.55651 Eigenvalues --- 0.56041 0.56589 0.57472 0.57941 0.59138 Eigenvalues --- 0.60781 0.61109 0.61123 0.61174 0.64737 Eigenvalues --- 0.71436 0.76666 0.76751 0.76874 0.77070 Eigenvalues --- 0.90048 0.92726 0.93807 0.93910 0.94601 Eigenvalues --- 0.96776 0.99231 0.99369 0.99394 0.99612 Eigenvalues --- 0.99876 1.00229 1.013441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=1.921D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.589D+00. Angle between NR and scaled steps= 48.99 degrees. Angle between quadratic step and forces= 6.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07004409 RMS(Int)= 0.00036284 Iteration 2 RMS(Cart)= 0.00145334 RMS(Int)= 0.00002965 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92852 0.05285 0.00000 0.02602 0.02602 1.95453 R2 1.93190 0.04907 0.00000 0.02419 0.02419 1.95609 R3 1.88152 0.07932 0.00000 0.03825 0.03825 1.91978 R4 1.88026 0.07974 0.00000 0.03843 0.03843 1.91869 R5 1.88266 0.08048 0.00000 0.03883 0.03883 1.92150 R6 2.06750 0.00863 0.00000 0.00446 0.00446 2.07196 R7 2.06505 0.01157 0.00000 0.00598 0.00598 2.07103 R8 2.06802 0.00166 0.00000 0.00086 0.00086 2.06888 R9 2.06948 0.00330 0.00000 0.00171 0.00171 2.07119 R10 2.07746 -0.00002 0.00000 -0.00001 -0.00001 2.07746 R11 2.06579 0.00456 0.00000 0.00236 0.00236 2.06815 R12 2.06857 0.00200 0.00000 0.00103 0.00103 2.06960 R13 2.07244 0.00114 0.00000 0.00059 0.00059 2.07303 R14 2.07460 -0.00119 0.00000 -0.00062 -0.00062 2.07398 R15 2.07166 0.00526 0.00000 0.00273 0.00273 2.07438 R16 2.07224 0.00332 0.00000 0.00172 0.00172 2.07396 R17 2.07181 0.00179 0.00000 0.00093 0.00093 2.07274 R18 2.06943 0.00451 0.00000 0.00233 0.00233 2.07176 R19 2.06842 0.00225 0.00000 0.00117 0.00117 2.06959 R20 1.77027 0.08233 0.00000 0.03748 0.03748 1.80775 R21 1.76773 0.08416 0.00000 0.03825 0.03825 1.80599 R22 1.76762 0.08277 0.00000 0.03762 0.03762 1.80524 R23 1.76723 0.08705 0.00000 0.03955 0.03955 1.80679 R24 1.85318 -0.01135 0.00000 -0.00540 -0.00540 1.84778 R25 1.85086 -0.00852 0.00000 -0.00405 -0.00405 1.84681 R26 1.85125 -0.00846 0.00000 -0.00402 -0.00402 1.84723 R27 2.56732 -0.02783 0.00000 -0.01332 -0.01331 2.55402 R28 2.57041 -0.01128 0.00000 -0.00550 -0.00548 2.56493 R29 2.54459 -0.02658 0.00000 -0.01257 -0.01257 2.53202 R30 2.55466 0.03414 0.00000 0.01590 0.01590 2.57056 R31 2.63688 0.00466 0.00000 0.00262 0.00261 2.63949 R32 2.65956 0.00395 0.00000 0.00216 0.00214 2.66170 R33 2.53206 0.03936 0.00000 0.01818 0.01817 2.55024 R34 2.56663 -0.02816 0.00000 -0.01330 -0.01330 2.55333 R35 2.54151 0.02523 0.00000 0.01187 0.01188 2.55339 R36 2.56975 -0.02150 0.00000 -0.01013 -0.01013 2.55962 R37 2.47377 0.05020 0.00000 0.02245 0.02245 2.49622 R38 2.53663 0.00645 0.00000 0.00308 0.00308 2.53971 R39 2.74295 0.04663 0.00000 0.02353 0.02354 2.76649 R40 2.52550 0.05577 0.00000 0.02592 0.02592 2.55141 R41 2.56228 0.00087 0.00000 0.00035 0.00035 2.56263 R42 2.53072 0.03425 0.00000 0.01597 0.01597 2.54669 R43 2.59057 0.08507 0.00000 0.04057 0.04057 2.63114 R44 2.78395 0.03965 0.00000 0.02017 0.02018 2.80413 R45 2.42893 0.10683 0.00000 0.04638 0.04638 2.47531 R46 2.31226 0.05425 0.00000 0.02147 0.02147 2.33373 R47 2.91367 -0.00292 0.00000 -0.00151 -0.00150 2.91216 R48 2.92170 0.00013 0.00000 0.00016 0.00016 2.92187 R49 2.69803 -0.00358 0.00000 -0.00179 -0.00179 2.69624 R50 2.90810 0.00079 0.00000 0.00051 0.00051 2.90861 R51 2.90310 -0.00198 0.00000 -0.00103 -0.00104 2.90205 R52 2.69614 -0.00818 0.00000 -0.00408 -0.00408 2.69205 R53 2.92088 -0.00383 0.00000 -0.00204 -0.00204 2.91883 R54 2.54218 0.05288 0.00000 0.02460 0.02460 2.56679 R55 2.95037 -0.00526 0.00000 -0.00279 -0.00278 2.94759 R56 2.69951 -0.00268 0.00000 -0.00134 -0.00134 2.69817 R57 2.91643 -0.00826 0.00000 -0.00442 -0.00442 2.91201 R58 2.71566 0.00267 0.00000 0.00131 0.00131 2.71697 R59 2.92062 -0.01433 0.00000 -0.00767 -0.00767 2.91295 R60 2.69281 0.00368 0.00000 0.00173 0.00173 2.69454 R61 2.71373 0.00216 0.00000 0.00108 0.00108 2.71481 R62 2.71263 -0.00918 0.00000 -0.00473 -0.00473 2.70789 R63 2.70852 0.01492 0.00000 0.00748 0.00748 2.71601 R64 2.72336 -0.01063 0.00000 -0.00542 -0.00541 2.71795 R65 2.52608 0.07165 0.00000 0.03304 0.03304 2.55912 R66 2.51629 0.07799 0.00000 0.03577 0.03577 2.55206 R67 2.71805 0.18871 0.00000 0.07251 0.07251 2.79056 R68 1.66465 0.11381 0.00000 0.04832 0.04832 1.71296 R69 2.72583 0.17976 0.00000 0.06960 0.06960 2.79542 R70 1.66346 0.11373 0.00000 0.04824 0.04824 1.71170 R71 2.72247 0.18459 0.00000 0.07124 0.07124 2.79371 R72 1.66235 0.12229 0.00000 0.05182 0.05182 1.71418 R73 2.72494 0.18894 0.00000 0.07309 0.07309 2.79803 R74 1.66417 0.11263 0.00000 0.04780 0.04780 1.71196 R75 2.72389 0.08607 0.00000 0.03326 0.03326 2.75715 R76 2.72648 0.05141 0.00000 0.01992 0.01992 2.74640 R77 2.72593 0.06296 0.00000 0.02438 0.02438 2.75030 R78 2.76611 0.14365 0.00000 0.05770 0.05770 2.82381 R79 2.74582 0.16810 0.00000 0.06631 0.06631 2.81213 R80 2.74882 0.15564 0.00000 0.06156 0.06156 2.81038 R81 2.75402 0.19507 0.00000 0.07752 0.07752 2.83154 R82 2.73658 0.19240 0.00000 0.07525 0.07525 2.81184 A1 2.09226 -0.02250 0.00000 -0.01222 -0.01224 2.08002 A2 2.09902 -0.02309 0.00000 -0.01256 -0.01257 2.08645 A3 2.09189 0.04559 0.00000 0.02478 0.02481 2.11670 A4 2.14290 0.00289 0.00000 0.00179 0.00180 2.14470 A5 2.18226 -0.00733 0.00000 -0.00405 -0.00405 2.17821 A6 1.95801 0.00445 0.00000 0.00226 0.00225 1.96027 A7 2.06673 -0.01347 0.00000 -0.00697 -0.00700 2.05973 A8 1.89164 0.01773 0.00000 0.00961 0.00963 1.90127 A9 2.32481 -0.00426 0.00000 -0.00264 -0.00263 2.32218 A10 2.11178 0.02879 0.00000 0.01564 0.01562 2.12740 A11 1.88949 -0.02278 0.00000 -0.01209 -0.01208 1.87741 A12 2.28191 -0.00601 0.00000 -0.00355 -0.00354 2.27837 A13 2.06411 -0.00174 0.00000 -0.00066 -0.00068 2.06343 A14 2.14439 -0.00044 0.00000 -0.00038 -0.00037 2.14402 A15 2.07466 0.00218 0.00000 0.00104 0.00105 2.07571 A16 2.10954 -0.00890 0.00000 -0.00494 -0.00495 2.10459 A17 2.08778 -0.00471 0.00000 -0.00255 -0.00255 2.08523 A18 2.08586 0.01362 0.00000 0.00749 0.00750 2.09336 A19 2.00271 0.01997 0.00000 0.01117 0.01118 2.01389 A20 2.12747 -0.01325 0.00000 -0.00782 -0.00782 2.11965 A21 2.15298 -0.00672 0.00000 -0.00335 -0.00336 2.14962 A22 2.04340 0.00448 0.00000 0.00249 0.00250 2.04590 A23 2.06712 -0.00218 0.00000 -0.00132 -0.00131 2.06581 A24 2.17244 -0.00227 0.00000 -0.00116 -0.00117 2.17127 A25 2.14302 -0.02609 0.00000 -0.01403 -0.01403 2.12900 A26 2.04570 0.01800 0.00000 0.00947 0.00947 2.05517 A27 2.09446 0.00808 0.00000 0.00456 0.00456 2.09902 A28 2.15386 -0.03310 0.00000 -0.01800 -0.01800 2.13586 A29 2.14098 -0.00960 0.00000 -0.00522 -0.00522 2.13576 A30 1.98817 0.04270 0.00000 0.02322 0.02322 2.01139 A31 1.88846 -0.00903 0.00000 -0.00527 -0.00528 1.88318 A32 1.86511 0.00951 0.00000 0.00551 0.00551 1.87061 A33 1.89340 0.00523 0.00000 0.00299 0.00300 1.89641 A34 1.86074 0.00960 0.00000 0.00554 0.00553 1.86627 A35 1.92709 0.00463 0.00000 0.00262 0.00263 1.92972 A36 2.02423 -0.01972 0.00000 -0.01128 -0.01125 2.01297 A37 1.90896 0.00190 0.00000 0.00110 0.00111 1.91007 A38 1.98921 -0.00030 0.00000 -0.00023 -0.00024 1.98898 A39 1.85839 0.00532 0.00000 0.00330 0.00330 1.86169 A40 1.79336 -0.00407 0.00000 -0.00230 -0.00230 1.79106 A41 1.96590 -0.00664 0.00000 -0.00405 -0.00405 1.96186 A42 1.95035 0.00316 0.00000 0.00179 0.00178 1.95214 A43 1.89742 -0.00098 0.00000 -0.00062 -0.00062 1.89680 A44 1.92710 -0.00421 0.00000 -0.00247 -0.00247 1.92463 A45 1.87370 0.00524 0.00000 0.00314 0.00313 1.87684 A46 1.80088 0.00301 0.00000 0.00173 0.00172 1.80260 A47 2.02364 -0.00210 0.00000 -0.00116 -0.00115 2.02249 A48 1.94027 -0.00150 0.00000 -0.00094 -0.00093 1.93934 A49 1.90950 -0.00360 0.00000 -0.00207 -0.00207 1.90743 A50 1.85770 -0.00062 0.00000 -0.00034 -0.00034 1.85736 A51 1.90695 0.00252 0.00000 0.00147 0.00146 1.90842 A52 1.75098 0.00262 0.00000 0.00143 0.00143 1.75241 A53 1.99331 0.00491 0.00000 0.00290 0.00291 1.99622 A54 2.03527 -0.00635 0.00000 -0.00370 -0.00370 2.03157 A55 1.88691 0.00527 0.00000 0.00297 0.00297 1.88988 A56 1.96154 0.00100 0.00000 0.00046 0.00046 1.96201 A57 1.86607 0.00120 0.00000 0.00096 0.00095 1.86702 A58 1.85603 -0.01264 0.00000 -0.00707 -0.00707 1.84896 A59 1.94130 -0.00065 0.00000 -0.00056 -0.00056 1.94074 A60 1.95214 0.00592 0.00000 0.00329 0.00328 1.95541 A61 1.93592 -0.00280 0.00000 -0.00163 -0.00163 1.93430 A62 1.90255 0.00129 0.00000 0.00079 0.00079 1.90334 A63 1.88987 -0.00097 0.00000 -0.00060 -0.00060 1.88928 A64 1.93524 0.00418 0.00000 0.00238 0.00238 1.93762 A65 1.86134 0.00091 0.00000 0.00062 0.00062 1.86196 A66 1.93842 -0.00281 0.00000 -0.00169 -0.00169 1.93673 A67 1.93543 -0.00271 0.00000 -0.00153 -0.00153 1.93390 A68 1.92314 -0.00058 0.00000 -0.00039 -0.00040 1.92274 A69 1.90141 0.00345 0.00000 0.00201 0.00201 1.90342 A70 1.96527 0.00275 0.00000 0.00153 0.00154 1.96681 A71 1.80420 0.00419 0.00000 0.00240 0.00239 1.80659 A72 1.93058 -0.00690 0.00000 -0.00390 -0.00389 1.92669 A73 1.93834 -0.00307 0.00000 -0.00167 -0.00167 1.93667 A74 1.90300 -0.00191 0.00000 -0.00110 -0.00110 1.90190 A75 1.87287 0.00796 0.00000 0.00469 0.00468 1.87756 A76 1.97853 0.00889 0.00000 0.00499 0.00499 1.98352 A77 1.79013 0.00071 0.00000 0.00034 0.00035 1.79048 A78 1.97675 -0.01253 0.00000 -0.00720 -0.00720 1.96955 A79 1.89403 -0.00620 0.00000 -0.00350 -0.00350 1.89052 A80 1.84568 0.01291 0.00000 0.00741 0.00742 1.85309 A81 1.83986 0.00027 0.00000 0.00035 0.00036 1.84022 A82 2.07671 -0.00907 0.00000 -0.00510 -0.00510 2.07161 A83 1.80041 0.01874 0.00000 0.01034 0.01035 1.81075 A84 1.99346 -0.01628 0.00000 -0.00926 -0.00925 1.98421 A85 1.88561 -0.00090 0.00000 -0.00050 -0.00050 1.88511 A86 1.87291 -0.00060 0.00000 -0.00035 -0.00035 1.87256 A87 1.92018 0.00366 0.00000 0.00212 0.00212 1.92230 A88 1.89529 0.00296 0.00000 0.00167 0.00166 1.89695 A89 1.93454 -0.00142 0.00000 -0.00088 -0.00088 1.93366 A90 1.95301 -0.00360 0.00000 -0.00199 -0.00199 1.95102 A91 1.89514 0.00070 0.00000 0.00038 0.00038 1.89552 A92 1.91032 -0.00452 0.00000 -0.00261 -0.00261 1.90771 A93 1.91192 0.00325 0.00000 0.00192 0.00192 1.91384 A94 1.88298 0.00025 0.00000 0.00013 0.00013 1.88311 A95 1.93355 -0.00112 0.00000 -0.00063 -0.00063 1.93293 A96 1.92933 0.00131 0.00000 0.00073 0.00073 1.93006 A97 2.09508 -0.04174 0.00000 -0.02308 -0.02305 2.07203 A98 2.13648 -0.01744 0.00000 -0.00971 -0.00969 2.12679 A99 1.84545 -0.00749 0.00000 -0.00432 -0.00433 1.84112 A100 1.83975 0.00812 0.00000 0.00455 0.00455 1.84430 A101 2.24357 -0.00367 0.00000 -0.00206 -0.00206 2.24150 A102 2.19969 -0.00445 0.00000 -0.00249 -0.00249 2.19720 A103 2.08188 -0.00279 0.00000 -0.00109 -0.00111 2.08078 A104 2.10090 0.00604 0.00000 0.00307 0.00308 2.10398 A105 2.10007 -0.00326 0.00000 -0.00198 -0.00198 2.09810 A106 2.08647 0.00138 0.00000 0.00079 0.00079 2.08726 A107 2.09252 -0.00154 0.00000 -0.00088 -0.00088 2.09164 A108 2.10413 0.00016 0.00000 0.00009 0.00009 2.10423 A109 2.07969 -0.00118 0.00000 -0.00068 -0.00068 2.07901 A110 2.10113 -0.01036 0.00000 -0.00592 -0.00592 2.09521 A111 2.10222 0.01155 0.00000 0.00660 0.00660 2.10883 A112 2.08370 -0.00174 0.00000 -0.00099 -0.00099 2.08270 A113 2.09917 -0.00646 0.00000 -0.00369 -0.00369 2.09548 A114 2.09328 0.01507 0.00000 0.00861 0.00861 2.10189 A115 2.09603 0.00154 0.00000 0.00088 0.00088 2.09691 A116 1.89738 -0.00107 0.00000 -0.00067 -0.00068 1.89670 A117 1.94974 -0.01532 0.00000 -0.00856 -0.00856 1.94119 A118 1.82598 0.00791 0.00000 0.00452 0.00452 1.83050 A119 1.83768 0.00867 0.00000 0.00495 0.00495 1.84264 A120 1.84391 0.00670 0.00000 0.00383 0.00383 1.84774 A121 2.23106 0.00615 0.00000 0.00335 0.00335 2.23441 A122 2.20812 0.00690 0.00000 0.00375 0.00375 2.21187 A123 2.25214 0.00309 0.00000 0.00168 0.00168 2.25382 A124 2.27142 0.04671 0.00000 0.02540 0.02540 2.29682 A125 1.92157 -0.01113 0.00000 -0.00666 -0.00690 1.91467 A126 1.84320 0.03064 0.00000 0.01774 0.01775 1.86095 A127 1.93979 -0.02244 0.00000 -0.01297 -0.01315 1.92664 A128 1.87007 0.02122 0.00000 0.01236 0.01238 1.88245 A129 1.93451 -0.02453 0.00000 -0.01423 -0.01441 1.92010 A130 1.95147 0.01009 0.00000 0.00598 0.00605 1.95752 A131 1.90257 0.01385 0.00000 0.00806 0.00806 1.91064 A132 1.88084 -0.00876 0.00000 -0.00514 -0.00527 1.87557 A133 1.93449 -0.01741 0.00000 -0.01014 -0.01023 1.92427 A134 1.88562 0.02723 0.00000 0.01565 0.01565 1.90127 A135 1.98650 0.00446 0.00000 0.00266 0.00270 1.98920 A136 1.87016 -0.01954 0.00000 -0.01120 -0.01129 1.85887 A137 1.87718 0.02296 0.00000 0.01333 0.01336 1.89054 A138 1.92490 0.00099 0.00000 0.00008 -0.00013 1.92477 A139 1.88060 -0.03144 0.00000 -0.01786 -0.01796 1.86264 A140 1.95704 0.00549 0.00000 0.00350 0.00350 1.96053 A141 1.92014 0.02620 0.00000 0.01489 0.01496 1.93510 A142 1.90246 -0.02499 0.00000 -0.01440 -0.01451 1.88795 D1 -3.13251 -0.00000 0.00000 -0.00000 -0.00000 -3.13251 D2 0.01305 0.00034 0.00000 0.00020 0.00020 0.01325 D3 -3.14011 -0.00046 0.00000 -0.00029 -0.00029 -3.14040 D4 -0.00250 -0.00080 0.00000 -0.00049 -0.00049 -0.00299 D5 -3.13669 0.00046 0.00000 0.00030 0.00030 -3.13639 D6 0.01046 -0.00055 0.00000 -0.00034 -0.00034 0.01012 D7 3.12297 -0.00033 0.00000 -0.00020 -0.00020 3.12278 D8 -0.03821 -0.00046 0.00000 -0.00028 -0.00028 -0.03849 D9 -0.02432 0.00075 0.00000 0.00048 0.00048 -0.02384 D10 3.09768 0.00061 0.00000 0.00040 0.00040 3.09808 D11 -0.01661 -0.00018 0.00000 -0.00012 -0.00012 -0.01673 D12 3.12225 0.00063 0.00000 0.00038 0.00038 3.12262 D13 3.12168 -0.00008 0.00000 -0.00004 -0.00005 3.12163 D14 -0.02265 0.00073 0.00000 0.00045 0.00045 -0.02220 D15 0.02633 -0.00020 0.00000 -0.00012 -0.00012 0.02621 D16 -3.10613 -0.00083 0.00000 -0.00050 -0.00050 -3.10664 D17 -3.11096 -0.00038 0.00000 -0.00024 -0.00024 -3.11119 D18 0.03976 -0.00100 0.00000 -0.00062 -0.00062 0.03914 D19 0.00745 0.00006 0.00000 0.00002 0.00002 0.00747 D20 -3.13813 0.00017 0.00000 0.00010 0.00010 -3.13803 D21 -0.00319 0.00037 0.00000 0.00021 0.00022 -0.00297 D22 -3.14135 -0.00065 0.00000 -0.00040 -0.00040 3.14143 D23 0.02782 -0.00117 0.00000 -0.00071 -0.00070 0.02712 D24 -3.09482 -0.00105 0.00000 -0.00063 -0.00063 -3.09545 D25 -3.11686 -0.00018 0.00000 -0.00011 -0.00011 -3.11697 D26 0.04368 -0.00006 0.00000 -0.00004 -0.00004 0.04364 D27 -0.01736 0.00042 0.00000 0.00027 0.00027 -0.01709 D28 3.11548 0.00100 0.00000 0.00063 0.00063 3.11611 D29 -2.98945 -0.00223 0.00000 -0.00138 -0.00138 -2.99083 D30 0.16451 -0.00235 0.00000 -0.00145 -0.00145 0.16306 D31 0.16132 -0.00284 0.00000 -0.00176 -0.00176 0.15956 D32 -2.96791 -0.00295 0.00000 -0.00183 -0.00183 -2.96973 D33 0.00314 0.00008 0.00000 0.00004 0.00004 0.00318 D34 3.13651 -0.00011 0.00000 -0.00008 -0.00008 3.13643 D35 -3.13580 0.00037 0.00000 0.00022 0.00022 -3.13559 D36 -0.00243 0.00018 0.00000 0.00010 0.00010 -0.00233 D37 -0.99136 0.00083 0.00000 0.00051 0.00050 -0.99086 D38 1.02507 -0.00043 0.00000 -0.00027 -0.00026 1.02481 D39 -3.10460 -0.00028 0.00000 -0.00018 -0.00018 -3.10478 D40 2.14762 0.00053 0.00000 0.00032 0.00031 2.14793 D41 -2.11913 -0.00072 0.00000 -0.00045 -0.00045 -2.11958 D42 0.03438 -0.00058 0.00000 -0.00037 -0.00037 0.03402 D43 3.07222 0.00085 0.00000 0.00051 0.00051 3.07273 D44 -0.04178 0.00118 0.00000 0.00073 0.00073 -0.04105 D45 -0.06058 0.00090 0.00000 0.00055 0.00055 -0.06003 D46 3.10861 0.00123 0.00000 0.00076 0.00076 3.10937 D47 -0.03636 0.00020 0.00000 0.00013 0.00013 -0.03624 D48 3.10526 -0.00017 0.00000 -0.00010 -0.00010 3.10516 D49 3.08226 0.00173 0.00000 0.00108 0.00108 3.08333 D50 -0.05930 0.00136 0.00000 0.00085 0.00085 -0.05845 D51 -3.07088 -0.00030 0.00000 -0.00016 -0.00017 -3.07104 D52 0.04314 -0.00048 0.00000 -0.00030 -0.00030 0.04284 D53 0.09398 -0.00192 0.00000 -0.00117 -0.00117 0.09281 D54 -3.07520 -0.00210 0.00000 -0.00130 -0.00130 -3.07650 D55 -2.67240 -0.00432 0.00000 -0.00266 -0.00266 -2.67506 D56 0.44764 -0.00369 0.00000 -0.00229 -0.00229 0.44535 D57 0.46917 -0.00394 0.00000 -0.00243 -0.00243 0.46673 D58 -2.69398 -0.00331 0.00000 -0.00206 -0.00206 -2.69604 D59 -2.10343 -0.00311 0.00000 -0.00188 -0.00188 -2.10530 D60 2.11307 0.00201 0.00000 0.00119 0.00119 2.11426 D61 -0.00541 -0.00002 0.00000 -0.00001 -0.00002 -0.00542 D62 1.03819 -0.00347 0.00000 -0.00209 -0.00210 1.03610 D63 -1.02850 0.00166 0.00000 0.00097 0.00097 -1.02753 D64 3.13621 -0.00037 0.00000 -0.00023 -0.00023 3.13598 D65 -3.13971 -0.00000 0.00000 0.00001 0.00001 -3.13970 D66 0.02022 -0.00032 0.00000 -0.00019 -0.00019 0.02003 D67 0.02174 -0.00008 0.00000 -0.00006 -0.00006 0.02168 D68 -3.10152 -0.00040 0.00000 -0.00026 -0.00026 -3.10178 D69 -0.76318 0.00058 0.00000 0.00033 0.00033 -0.76285 D70 -2.71206 0.00130 0.00000 0.00075 0.00076 -2.71130 D71 1.38023 0.00461 0.00000 0.00272 0.00272 1.38295 D72 1.35586 -0.00110 0.00000 -0.00068 -0.00068 1.35517 D73 -0.59302 -0.00038 0.00000 -0.00025 -0.00025 -0.59327 D74 -2.78392 0.00293 0.00000 0.00172 0.00171 -2.78221 D75 -2.82603 -0.00319 0.00000 -0.00201 -0.00200 -2.82803 D76 1.50828 -0.00247 0.00000 -0.00158 -0.00157 1.50671 D77 -0.68262 0.00084 0.00000 0.00039 0.00039 -0.68222 D78 -1.92657 -0.00225 0.00000 -0.00132 -0.00132 -1.92789 D79 0.18994 0.00031 0.00000 0.00019 0.00019 0.19013 D80 2.30239 -0.00012 0.00000 -0.00010 -0.00010 2.30229 D81 2.29324 -0.00184 0.00000 -0.00109 -0.00109 2.29215 D82 -1.87343 0.00073 0.00000 0.00042 0.00042 -1.87302 D83 0.23902 0.00030 0.00000 0.00013 0.00013 0.23915 D84 0.18126 0.00691 0.00000 0.00420 0.00420 0.18546 D85 2.29777 0.00948 0.00000 0.00571 0.00571 2.30348 D86 -1.87297 0.00904 0.00000 0.00542 0.00543 -1.86754 D87 0.91056 -0.00078 0.00000 -0.00053 -0.00052 0.91004 D88 3.00289 0.00117 0.00000 0.00063 0.00063 3.00351 D89 -1.27183 -0.00612 0.00000 -0.00368 -0.00368 -1.27551 D90 0.36737 -0.00163 0.00000 -0.00101 -0.00101 0.36636 D91 -1.74271 0.00138 0.00000 0.00078 0.00079 -1.74192 D92 2.41111 0.00263 0.00000 0.00163 0.00163 2.41274 D93 2.41345 -0.00536 0.00000 -0.00323 -0.00323 2.41022 D94 0.30337 -0.00235 0.00000 -0.00144 -0.00143 0.30194 D95 -1.82599 -0.00110 0.00000 -0.00060 -0.00060 -1.82659 D96 -1.74453 -0.00629 0.00000 -0.00383 -0.00383 -1.74836 D97 2.42858 -0.00327 0.00000 -0.00204 -0.00203 2.42655 D98 0.29922 -0.00203 0.00000 -0.00119 -0.00120 0.29802 D99 -2.77261 -0.00008 0.00000 -0.00005 -0.00006 -2.77266 D100 -0.60861 -0.00086 0.00000 -0.00059 -0.00060 -0.60921 D101 1.47537 -0.00515 0.00000 -0.00301 -0.00301 1.47237 D102 1.48553 0.00132 0.00000 0.00084 0.00084 1.48637 D103 -2.63366 0.00054 0.00000 0.00030 0.00030 -2.63336 D104 -0.54967 -0.00375 0.00000 -0.00212 -0.00211 -0.55179 D105 -0.69493 0.00277 0.00000 0.00166 0.00166 -0.69327 D106 1.46907 0.00199 0.00000 0.00112 0.00112 1.47019 D107 -2.73013 -0.00230 0.00000 -0.00130 -0.00129 -2.73143 D108 -1.01915 -0.00251 0.00000 -0.00153 -0.00153 -1.02068 D109 1.10541 -0.00118 0.00000 -0.00071 -0.00070 1.10471 D110 -3.12853 0.00020 0.00000 0.00006 0.00005 -3.12848 D111 3.05520 -0.00249 0.00000 -0.00152 -0.00152 3.05368 D112 0.90565 -0.00422 0.00000 -0.00249 -0.00249 0.90316 D113 -1.23204 0.00575 0.00000 0.00335 0.00335 -1.22869 D114 -1.23926 -0.00558 0.00000 -0.00332 -0.00332 -1.24258 D115 2.89437 -0.00730 0.00000 -0.00429 -0.00429 2.89008 D116 0.75669 0.00267 0.00000 0.00155 0.00155 0.75824 D117 0.92286 -0.00107 0.00000 -0.00071 -0.00071 0.92215 D118 -1.22670 -0.00279 0.00000 -0.00168 -0.00168 -1.22838 D119 2.91880 0.00717 0.00000 0.00416 0.00416 2.92296 D120 0.97330 -0.00411 0.00000 -0.00259 -0.00258 0.97072 D121 -1.17149 -0.00481 0.00000 -0.00306 -0.00306 -1.17455 D122 3.07969 -0.00741 0.00000 -0.00448 -0.00448 3.07521 D123 2.32448 0.00039 0.00000 0.00023 0.00023 2.32471 D124 0.21521 -0.00529 0.00000 -0.00315 -0.00316 0.21205 D125 -2.01299 0.00679 0.00000 0.00395 0.00396 -2.00903 D126 -1.89730 -0.00054 0.00000 -0.00032 -0.00031 -1.89761 D127 2.27662 -0.00621 0.00000 -0.00370 -0.00370 2.27291 D128 0.04841 0.00586 0.00000 0.00340 0.00342 0.05183 D129 0.22517 -0.00607 0.00000 -0.00367 -0.00367 0.22150 D130 -1.88410 -0.01175 0.00000 -0.00705 -0.00706 -1.89116 D131 2.17088 0.00033 0.00000 0.00005 0.00006 2.17094 D132 -1.03808 0.00101 0.00000 0.00062 0.00062 -1.03746 D133 -3.09449 -0.00570 0.00000 -0.00322 -0.00322 -3.09771 D134 1.11613 0.00680 0.00000 0.00392 0.00392 1.12005 D135 1.08371 0.00118 0.00000 0.00071 0.00071 1.08442 D136 3.11794 0.00133 0.00000 0.00079 0.00079 3.11873 D137 -1.02427 -0.00078 0.00000 -0.00048 -0.00048 -1.02475 D138 -1.05233 0.00111 0.00000 0.00067 0.00067 -1.05166 D139 0.98190 0.00126 0.00000 0.00075 0.00075 0.98265 D140 3.12287 -0.00085 0.00000 -0.00051 -0.00052 3.12235 D141 -3.11864 -0.00092 0.00000 -0.00055 -0.00055 -3.11919 D142 -1.08441 -0.00077 0.00000 -0.00047 -0.00047 -1.08488 D143 1.05656 -0.00288 0.00000 -0.00174 -0.00174 1.05482 D144 -1.83175 0.00318 0.00000 0.00189 0.00189 -1.82986 D145 0.25260 -0.00014 0.00000 0.00000 -0.00000 0.25260 D146 2.36302 0.00390 0.00000 0.00231 0.00231 2.36533 D147 -3.05830 -0.00155 0.00000 -0.00094 -0.00094 -3.05924 D148 1.16578 -0.00002 0.00000 -0.00003 -0.00003 1.16575 D149 -0.95086 0.00040 0.00000 0.00022 0.00022 -0.95064 D150 1.05411 0.00042 0.00000 0.00023 0.00023 1.05434 D151 -1.00500 0.00194 0.00000 0.00115 0.00114 -1.00386 D152 -3.12164 0.00236 0.00000 0.00140 0.00139 -3.12025 D153 -0.95483 -0.00208 0.00000 -0.00121 -0.00120 -0.95603 D154 -3.01394 -0.00056 0.00000 -0.00029 -0.00029 -3.01423 D155 1.15261 -0.00014 0.00000 -0.00004 -0.00004 1.15257 D156 -1.42345 -0.00007 0.00000 -0.00000 -0.00001 -1.42346 D157 0.63565 0.00054 0.00000 0.00039 0.00039 0.63603 D158 2.74336 0.00276 0.00000 0.00163 0.00163 2.74499 D159 2.60894 0.00064 0.00000 0.00044 0.00045 2.60938 D160 -0.55601 0.00062 0.00000 0.00042 0.00042 -0.55559 D161 -1.50537 0.00153 0.00000 0.00098 0.00099 -1.50437 D162 1.61287 0.00150 0.00000 0.00096 0.00097 1.61384 D163 0.52509 -0.00009 0.00000 -0.00012 -0.00012 0.52496 D164 -2.63986 -0.00012 0.00000 -0.00014 -0.00015 -2.64001 D165 1.40317 0.00007 0.00000 0.00007 0.00007 1.40324 D166 -0.64007 -0.00007 0.00000 -0.00014 -0.00013 -0.64021 D167 -2.77896 -0.00458 0.00000 -0.00254 -0.00255 -2.78151 D168 1.70812 0.00103 0.00000 0.00062 0.00062 1.70875 D169 -1.40559 0.00135 0.00000 0.00083 0.00082 -1.40476 D170 -2.44151 -0.00266 0.00000 -0.00135 -0.00137 -2.44288 D171 0.72797 -0.00234 0.00000 -0.00115 -0.00117 0.72680 D172 -0.30682 0.00110 0.00000 0.00039 0.00041 -0.30641 D173 2.86265 0.00142 0.00000 0.00059 0.00061 2.86327 D174 1.55405 -0.00285 0.00000 -0.00176 -0.00175 1.55229 D175 -0.43134 -0.00369 0.00000 -0.00221 -0.00223 -0.43357 D176 -2.71080 0.00451 0.00000 0.00263 0.00264 -2.70816 D177 1.09459 0.00068 0.00000 0.00039 0.00039 1.09498 D178 -0.98981 0.00035 0.00000 0.00021 0.00021 -0.98960 D179 -3.10828 0.00005 0.00000 0.00007 0.00007 -3.10821 D180 -1.15900 -0.00161 0.00000 -0.00093 -0.00093 -1.15993 D181 0.93130 0.00063 0.00000 0.00038 0.00038 0.93169 D182 3.01770 0.00107 0.00000 0.00061 0.00061 3.01831 D183 2.89030 0.02915 0.00000 0.01690 0.01684 2.90714 D184 0.87703 -0.00675 0.00000 -0.00387 -0.00390 0.87312 D185 -1.24253 -0.02544 0.00000 -0.01488 -0.01479 -1.25732 D186 -1.40837 -0.03266 0.00000 -0.01896 -0.01889 -1.42726 D187 0.58786 0.00932 0.00000 0.00528 0.00531 0.59317 D188 2.72138 0.02056 0.00000 0.01199 0.01190 2.73328 D189 3.13972 0.01021 0.00000 0.00582 0.00584 -3.13763 D190 1.09736 -0.02466 0.00000 -0.01421 -0.01418 1.08318 D191 -0.94389 0.01367 0.00000 0.00792 0.00787 -0.93603 D192 1.02189 -0.00392 0.00000 -0.00226 -0.00221 1.01968 D193 -1.11719 -0.02598 0.00000 -0.01515 -0.01513 -1.13233 D194 3.09130 0.02248 0.00000 0.01290 0.01283 3.10413 D195 3.13534 0.02281 0.00000 0.01324 0.01312 -3.13473 D196 -1.00493 -0.02450 0.00000 -0.01442 -0.01430 -1.01923 D197 1.08040 -0.00751 0.00000 -0.00442 -0.00443 1.07597 D198 -2.99982 0.01825 0.00000 0.01050 0.01047 -2.98935 D199 1.23001 -0.00787 0.00000 -0.00458 -0.00461 1.22540 D200 -0.91715 -0.01751 0.00000 -0.01025 -0.01019 -0.92735 D201 1.25472 0.03065 0.00000 0.01772 0.01769 1.27242 D202 -0.83676 -0.00269 0.00000 -0.00151 -0.00152 -0.83828 D203 -2.96715 -0.02212 0.00000 -0.01266 -0.01262 -2.97977 D204 -1.35784 -0.01476 0.00000 -0.00864 -0.00857 -1.36641 D205 0.79411 -0.00667 0.00000 -0.00387 -0.00388 0.79024 D206 2.87754 0.01672 0.00000 0.00964 0.00957 2.88711 D207 3.06685 -0.02246 0.00000 -0.01327 -0.01312 3.05374 D208 -1.17467 0.00129 0.00000 0.00057 0.00057 -1.17410 D209 0.97787 0.00867 0.00000 0.00510 0.00494 0.98282 Item Value Threshold Converged? Maximum Force 0.195068 0.002500 NO RMS Force 0.033865 0.001667 NO Maximum Displacement 0.281520 0.010000 NO RMS Displacement 0.070326 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.776235 2.202116 -2.451932 2 1 0 4.552961 2.140795 1.277928 3 1 0 -7.388527 -0.978490 -3.723885 4 1 0 -6.113091 -0.380908 -1.909951 5 1 0 -9.237198 1.573027 -0.135791 6 1 0 -9.374590 0.470412 -3.955753 7 1 0 -9.792741 -1.044439 -3.135859 8 1 0 4.040726 -2.521086 -0.563179 9 1 0 -6.781762 -1.057501 2.609019 10 1 0 5.205237 -0.798959 0.627699 11 1 0 -8.372002 0.284018 1.712819 12 1 0 2.749387 -0.546175 -2.254951 13 1 0 -4.554043 0.945494 1.965452 14 1 0 5.462612 0.609907 -2.077413 15 1 0 -6.440317 1.938899 0.139561 16 1 0 1.639084 -1.906782 -0.516917 17 1 0 2.455178 -0.981459 0.759666 18 1 0 -4.788570 -2.099912 1.600778 19 1 0 -4.010248 -1.301629 2.988027 20 1 0 9.899532 5.035845 1.022403 21 1 0 8.611034 4.681613 1.994853 22 1 0 -12.933968 0.726216 -2.434232 23 1 0 -11.831172 -0.380700 -2.957903 24 1 0 3.953971 -2.684150 -2.733427 25 1 0 -7.062948 0.341154 4.336311 26 1 0 -8.294417 2.526995 1.734831 27 6 0 9.128805 2.420645 -1.675500 28 6 0 5.465714 2.271220 0.807455 29 6 0 7.421825 3.027260 0.378180 30 6 0 7.097668 2.080069 -0.595825 31 6 0 8.677325 3.660089 0.293628 32 6 0 -7.815520 -0.462810 -2.959813 33 6 0 -7.089587 -0.103721 -1.887293 34 6 0 -8.883129 1.001100 -0.898314 35 6 0 -9.750226 0.686968 -1.892510 36 6 0 -11.083607 1.086667 -1.861789 37 6 0 -9.233685 -0.107269 -3.034559 38 6 0 4.297117 -1.636224 -1.154682 39 6 0 -6.416994 -0.025480 2.552928 40 6 0 5.422655 -0.855704 -0.448434 41 6 0 -7.408470 0.803003 1.716487 42 6 0 3.162970 -0.588935 -1.241760 43 6 0 -5.122228 0.037252 1.729506 44 6 0 5.180594 0.559488 -1.017963 45 6 0 -6.783687 0.907340 0.291099 46 6 0 2.030474 -0.916920 -0.249558 47 6 0 -4.235288 -1.208976 1.920230 48 7 0 7.940822 1.779733 -1.608020 49 7 0 9.487933 3.339190 -0.742994 50 7 0 6.390571 3.138093 1.241577 51 7 0 5.871446 1.595120 -0.300984 52 7 0 -7.601875 0.586581 -0.846164 53 7 0 9.097044 4.540882 1.184096 54 7 0 -12.029741 0.420916 -2.476107 55 8 0 8.606513 -2.849107 -0.542538 56 8 0 7.111828 -2.718960 1.352403 57 8 0 -1.072278 1.087750 0.002263 58 8 0 -2.210293 -3.252775 0.494938 59 8 0 -11.461318 2.081679 -1.235363 60 8 0 6.463630 -3.817892 -0.650788 61 8 0 0.182357 0.367914 1.909578 62 8 0 -1.436263 -2.295790 2.532160 63 8 0 3.755258 0.686654 -0.943067 64 8 0 -5.586807 0.115157 0.383678 65 8 0 4.687052 -2.105148 -2.444563 66 8 0 -6.199500 0.425946 3.886463 67 8 0 -7.629038 2.087311 2.300054 68 8 0 6.664391 -1.375462 -0.629778 69 8 0 1.039154 0.004532 -0.295888 70 8 0 -3.098563 -1.097549 1.199630 71 8 0 -0.835189 -1.309996 0.400893 72 15 0 7.201276 -2.674833 -0.123503 73 15 0 -0.188519 0.033999 0.544612 74 15 0 -1.902951 -1.981940 1.189817 75 1 0 8.791868 -3.026465 -1.411940 76 1 0 7.091297 -3.516077 1.782106 77 1 0 -1.395793 1.025970 -0.842934 78 1 0 -2.822061 -3.824212 0.841220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1119206 0.0151584 0.0146901 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6960.9263663341 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.31093639 A.U. after 13 cycles Convg = 0.4054D-08 -V/T = 2.0058 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.131169466 RMS 0.023389169 Step number 2 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00318 0.00390 0.00873 Eigenvalues --- 0.00920 0.01215 0.01251 0.01315 0.01325 Eigenvalues --- 0.01338 0.01376 0.01819 0.01887 0.01976 Eigenvalues --- 0.02080 0.02103 0.02170 0.02229 0.02230 Eigenvalues --- 0.02265 0.02305 0.02342 0.02352 0.02388 Eigenvalues --- 0.02395 0.02416 0.02474 0.02529 0.02561 Eigenvalues --- 0.02597 0.02598 0.02693 0.02817 0.02895 Eigenvalues --- 0.02895 0.03027 0.03036 0.03209 0.03210 Eigenvalues --- 0.03471 0.03638 0.04180 0.04370 0.04574 Eigenvalues --- 0.04760 0.04920 0.04944 0.05011 0.05016 Eigenvalues --- 0.05047 0.05192 0.05215 0.05300 0.05302 Eigenvalues --- 0.05336 0.05357 0.05368 0.05411 0.05422 Eigenvalues --- 0.05497 0.05503 0.05521 0.05552 0.05779 Eigenvalues --- 0.05887 0.06002 0.06072 0.06128 0.06180 Eigenvalues --- 0.06505 0.06560 0.07025 0.07415 0.07902 Eigenvalues --- 0.08536 0.08735 0.09991 0.10596 0.10707 Eigenvalues --- 0.11645 0.11650 0.11699 0.12977 0.13083 Eigenvalues --- 0.13673 0.13702 0.13752 0.13947 0.14021 Eigenvalues --- 0.14594 0.14666 0.14914 0.15338 0.15405 Eigenvalues --- 0.15627 0.15658 0.15873 0.15939 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.16521 Eigenvalues --- 0.17119 0.18385 0.19603 0.19992 0.20429 Eigenvalues --- 0.22006 0.22074 0.22079 0.22197 0.22267 Eigenvalues --- 0.22486 0.22527 0.22586 0.22662 0.23246 Eigenvalues --- 0.23425 0.23511 0.23643 0.24859 0.24990 Eigenvalues --- 0.24991 0.24997 0.24997 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25419 0.25580 0.25642 0.27323 0.27522 Eigenvalues --- 0.27542 0.28029 0.28115 0.28224 0.33754 Eigenvalues --- 0.33923 0.34051 0.34063 0.34088 0.34098 Eigenvalues --- 0.34227 0.34231 0.34282 0.34291 0.34315 Eigenvalues --- 0.34348 0.34449 0.34494 0.34543 0.37000 Eigenvalues --- 0.37577 0.37799 0.38271 0.39445 0.39822 Eigenvalues --- 0.40133 0.40521 0.41200 0.41314 0.41458 Eigenvalues --- 0.43215 0.44012 0.44308 0.48393 0.48518 Eigenvalues --- 0.49021 0.49432 0.50204 0.50530 0.50951 Eigenvalues --- 0.51023 0.51256 0.51454 0.51493 0.51843 Eigenvalues --- 0.53057 0.53202 0.54839 0.55441 0.55621 Eigenvalues --- 0.56019 0.56529 0.57453 0.57865 0.59045 Eigenvalues --- 0.60850 0.61116 0.61151 0.62298 0.64762 Eigenvalues --- 0.71853 0.76700 0.76813 0.76977 0.79816 Eigenvalues --- 0.83144 0.90708 0.93236 0.94224 0.94764 Eigenvalues --- 0.96011 0.97764 0.99268 0.99466 0.99499 Eigenvalues --- 1.00032 1.00272 1.010561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 3.26388 -2.26388 Cosine: 0.999 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.269 Iteration 1 RMS(Cart)= 0.06081351 RMS(Int)= 0.00109719 Iteration 2 RMS(Cart)= 0.00421152 RMS(Int)= 0.00030629 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00030628 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.95453 0.04001 0.01585 0.00685 0.02270 1.97724 R2 1.95609 0.03681 0.01474 0.00572 0.02045 1.97655 R3 1.91978 0.05755 0.02330 0.00491 0.02821 1.94798 R4 1.91869 0.05744 0.02341 0.00415 0.02757 1.94626 R5 1.92150 0.05811 0.02366 0.00446 0.02812 1.94962 R6 2.07196 0.00643 0.00272 0.00119 0.00391 2.07587 R7 2.07103 0.00888 0.00365 0.00221 0.00586 2.07689 R8 2.06888 0.00160 0.00052 0.00116 0.00168 2.07056 R9 2.07119 0.00288 0.00104 0.00153 0.00257 2.07375 R10 2.07746 -0.00028 -0.00000 -0.00071 -0.00072 2.07674 R11 2.06815 0.00360 0.00144 0.00115 0.00258 2.07074 R12 2.06960 0.00157 0.00063 0.00048 0.00111 2.07071 R13 2.07303 0.00101 0.00036 0.00056 0.00092 2.07395 R14 2.07398 -0.00084 -0.00038 -0.00004 -0.00042 2.07356 R15 2.07438 0.00434 0.00166 0.00180 0.00346 2.07784 R16 2.07396 0.00212 0.00105 -0.00046 0.00059 2.07455 R17 2.07274 0.00113 0.00056 -0.00026 0.00030 2.07304 R18 2.07176 0.00305 0.00142 -0.00016 0.00126 2.07302 R19 2.06959 0.00157 0.00071 0.00002 0.00073 2.07032 R20 1.80775 0.05561 0.02283 -0.00186 0.02097 1.82872 R21 1.80599 0.05669 0.02330 -0.00212 0.02118 1.82717 R22 1.80524 0.05625 0.02292 -0.00137 0.02155 1.82679 R23 1.80679 0.05823 0.02410 -0.00278 0.02132 1.82811 R24 1.84778 -0.00871 -0.00329 -0.00148 -0.00477 1.84300 R25 1.84681 -0.00668 -0.00247 -0.00134 -0.00381 1.84300 R26 1.84723 -0.00654 -0.00245 -0.00118 -0.00363 1.84359 R27 2.55402 -0.02077 -0.00811 -0.00295 -0.01099 2.54302 R28 2.56493 -0.00959 -0.00334 -0.00343 -0.00674 2.55819 R29 2.53202 -0.02227 -0.00766 -0.00664 -0.01431 2.51771 R30 2.57056 0.02547 0.00969 0.00279 0.01248 2.58304 R31 2.63949 0.00321 0.00159 0.00100 0.00256 2.64205 R32 2.66170 0.00264 0.00130 0.00031 0.00156 2.66326 R33 2.55024 0.02969 0.01107 0.00370 0.01476 2.56500 R34 2.55333 -0.02087 -0.00810 -0.00226 -0.01034 2.54299 R35 2.55339 0.02059 0.00723 0.00531 0.01255 2.56594 R36 2.55962 -0.01606 -0.00617 -0.00203 -0.00822 2.55140 R37 2.49622 0.03561 0.01367 0.00126 0.01493 2.51115 R38 2.53971 0.00310 0.00188 -0.00212 -0.00025 2.53947 R39 2.76649 0.03622 0.01434 0.00896 0.02333 2.78982 R40 2.55141 0.04145 0.01579 0.00447 0.02024 2.57166 R41 2.56263 -0.00088 0.00021 -0.00237 -0.00216 2.56046 R42 2.54669 0.02521 0.00973 0.00246 0.01216 2.55885 R43 2.63114 0.06262 0.02471 0.00657 0.03128 2.66242 R44 2.80413 0.03020 0.01229 0.00674 0.01905 2.82318 R45 2.47531 0.06924 0.02826 -0.00561 0.02265 2.49796 R46 2.33373 0.02651 0.01308 -0.01024 0.00284 2.33657 R47 2.91216 -0.00320 -0.00092 -0.00269 -0.00358 2.90858 R48 2.92187 0.00038 0.00010 0.00099 0.00106 2.92293 R49 2.69624 -0.00343 -0.00109 -0.00202 -0.00311 2.69314 R50 2.90861 0.00118 0.00031 0.00428 0.00457 2.91318 R51 2.90205 -0.00195 -0.00064 -0.00212 -0.00293 2.89912 R52 2.69205 -0.00721 -0.00249 -0.00329 -0.00578 2.68627 R53 2.91883 -0.00370 -0.00124 -0.00196 -0.00319 2.91565 R54 2.56679 0.03969 0.01499 0.00491 0.01990 2.58669 R55 2.94759 -0.00448 -0.00169 0.00014 -0.00139 2.94620 R56 2.69817 -0.00285 -0.00081 -0.00212 -0.00293 2.69524 R57 2.91201 -0.00797 -0.00269 -0.00700 -0.00969 2.90232 R58 2.71697 0.00262 0.00080 0.00077 0.00154 2.71851 R59 2.91295 -0.01312 -0.00467 -0.01002 -0.01469 2.89826 R60 2.69454 0.00331 0.00105 -0.00133 -0.00035 2.69418 R61 2.71481 0.00162 0.00066 0.00027 0.00094 2.71575 R62 2.70789 -0.00765 -0.00288 -0.00369 -0.00655 2.70134 R63 2.71601 0.01190 0.00456 0.00343 0.00799 2.72399 R64 2.71795 -0.00931 -0.00330 -0.00493 -0.00813 2.70982 R65 2.55912 0.05378 0.02013 0.00645 0.02658 2.58570 R66 2.55206 0.05824 0.02179 0.00644 0.02823 2.58029 R67 2.79056 0.12581 0.04417 -0.00382 0.04035 2.83091 R68 1.71296 0.07265 0.02943 -0.00683 0.02261 1.73557 R69 2.79542 0.12147 0.04240 -0.00228 0.04011 2.83553 R70 1.71170 0.07260 0.02939 -0.00680 0.02259 1.73429 R71 2.79371 0.12292 0.04340 -0.00392 0.03948 2.83319 R72 1.71418 0.07715 0.03157 -0.00833 0.02324 1.73742 R73 2.79803 0.12701 0.04452 -0.00298 0.04154 2.83957 R74 1.71196 0.07183 0.02912 -0.00682 0.02230 1.73426 R75 2.75715 0.05218 0.02026 -0.00635 0.01391 2.77106 R76 2.74640 0.03143 0.01213 -0.00359 0.00855 2.75495 R77 2.75030 0.03883 0.01485 -0.00409 0.01076 2.76107 R78 2.82381 0.09895 0.03515 -0.00021 0.03494 2.85876 R79 2.81213 0.11306 0.04040 -0.00275 0.03764 2.84977 R80 2.81038 0.10660 0.03751 -0.00078 0.03673 2.84711 R81 2.83154 0.13117 0.04723 -0.00330 0.04393 2.87547 R82 2.81184 0.12639 0.04584 -0.00581 0.04003 2.85187 A1 2.08002 -0.01847 -0.00745 -0.00987 -0.01736 2.06266 A2 2.08645 -0.01963 -0.00766 -0.01403 -0.02173 2.06473 A3 2.11670 0.03809 0.01511 0.02389 0.03908 2.15578 A4 2.14470 0.00311 0.00110 0.00766 0.00874 2.15344 A5 2.17821 -0.00751 -0.00247 -0.01177 -0.01425 2.16396 A6 1.96027 0.00441 0.00137 0.00417 0.00549 1.96576 A7 2.05973 -0.01127 -0.00427 -0.00546 -0.00982 2.04991 A8 1.90127 0.01432 0.00587 0.00719 0.01310 1.91436 A9 2.32218 -0.00306 -0.00160 -0.00173 -0.00327 2.31891 A10 2.12740 0.02409 0.00952 0.01458 0.02406 2.15146 A11 1.87741 -0.01833 -0.00736 -0.00750 -0.01486 1.86255 A12 2.27837 -0.00576 -0.00216 -0.00707 -0.00922 2.26915 A13 2.06343 -0.00058 -0.00041 0.00292 0.00241 2.06584 A14 2.14402 -0.00108 -0.00022 -0.00308 -0.00327 2.14075 A15 2.07571 0.00166 0.00064 0.00021 0.00089 2.07660 A16 2.10459 -0.00785 -0.00301 -0.00692 -0.00994 2.09466 A17 2.08523 -0.00442 -0.00155 -0.00406 -0.00562 2.07961 A18 2.09336 0.01227 0.00457 0.01098 0.01555 2.10891 A19 2.01389 0.01820 0.00681 0.02356 0.03039 2.04428 A20 2.11965 -0.01312 -0.00476 -0.02202 -0.02676 2.09288 A21 2.14962 -0.00508 -0.00205 -0.00154 -0.00363 2.14599 A22 2.04590 0.00400 0.00152 0.00471 0.00621 2.05211 A23 2.06581 -0.00227 -0.00080 -0.00436 -0.00518 2.06063 A24 2.17127 -0.00170 -0.00071 -0.00003 -0.00083 2.17043 A25 2.12900 -0.02286 -0.00854 -0.01682 -0.02537 2.10363 A26 2.05517 0.01554 0.00577 0.01075 0.01651 2.07169 A27 2.09902 0.00732 0.00278 0.00608 0.00885 2.10786 A28 2.13586 -0.02716 -0.01097 -0.01489 -0.02586 2.11000 A29 2.13576 -0.00489 -0.00318 0.00618 0.00300 2.13876 A30 2.01139 0.03205 0.01415 0.00871 0.02286 2.03425 A31 1.88318 -0.00803 -0.00322 -0.01359 -0.01688 1.86630 A32 1.87061 0.00864 0.00335 0.01257 0.01592 1.88654 A33 1.89641 0.00483 0.00183 0.00493 0.00688 1.90328 A34 1.86627 0.00869 0.00337 0.00988 0.01324 1.87951 A35 1.92972 0.00425 0.00160 0.00253 0.00418 1.93390 A36 2.01297 -0.01808 -0.00686 -0.01641 -0.02316 1.98981 A37 1.91007 0.00193 0.00067 0.00740 0.00821 1.91828 A38 1.98898 -0.00037 -0.00014 0.00147 0.00132 1.99030 A39 1.86169 0.00498 0.00201 0.02425 0.02633 1.88802 A40 1.79106 -0.00396 -0.00140 -0.01067 -0.01226 1.77880 A41 1.96186 -0.00639 -0.00247 -0.02430 -0.02683 1.93502 A42 1.95214 0.00317 0.00109 -0.00060 -0.00002 1.95211 A43 1.89680 -0.00103 -0.00038 -0.00294 -0.00332 1.89348 A44 1.92463 -0.00377 -0.00150 -0.00455 -0.00604 1.91859 A45 1.87684 0.00496 0.00191 0.01821 0.02011 1.89694 A46 1.80260 0.00253 0.00105 0.00020 0.00117 1.80377 A47 2.02249 -0.00157 -0.00070 -0.00156 -0.00230 2.02019 A48 1.93934 -0.00161 -0.00057 -0.01063 -0.01115 1.92819 A49 1.90743 -0.00330 -0.00126 0.00169 0.00044 1.90787 A50 1.85736 -0.00041 -0.00021 0.00400 0.00375 1.86111 A51 1.90842 0.00251 0.00089 0.00604 0.00694 1.91536 A52 1.75241 0.00311 0.00087 0.00375 0.00460 1.75700 A53 1.99622 0.00379 0.00177 -0.00151 0.00021 1.99642 A54 2.03157 -0.00611 -0.00225 -0.01351 -0.01571 2.01586 A55 1.88988 0.00462 0.00181 0.00757 0.00929 1.89917 A56 1.96201 0.00072 0.00028 -0.00730 -0.00706 1.95495 A57 1.86702 0.00157 0.00058 0.02017 0.02085 1.88787 A58 1.84896 -0.01098 -0.00431 -0.00880 -0.01295 1.83601 A59 1.94074 -0.00096 -0.00034 -0.01396 -0.01440 1.92635 A60 1.95541 0.00506 0.00200 0.00166 0.00334 1.95876 A61 1.93430 -0.00254 -0.00099 -0.00586 -0.00689 1.92740 A62 1.90334 0.00126 0.00048 0.00414 0.00462 1.90796 A63 1.88928 -0.00085 -0.00036 0.00039 0.00004 1.88932 A64 1.93762 0.00360 0.00145 0.00514 0.00666 1.94428 A65 1.86196 0.00074 0.00038 0.00197 0.00230 1.86426 A66 1.93673 -0.00238 -0.00103 -0.00611 -0.00713 1.92961 A67 1.93390 -0.00237 -0.00093 -0.00591 -0.00682 1.92709 A68 1.92274 -0.00045 -0.00024 -0.00316 -0.00343 1.91931 A69 1.90342 0.00310 0.00123 0.00879 0.01005 1.91348 A70 1.96681 0.00211 0.00094 0.00050 0.00146 1.96827 A71 1.80659 0.00361 0.00146 0.00324 0.00459 1.81118 A72 1.92669 -0.00580 -0.00237 -0.00273 -0.00505 1.92163 A73 1.93667 -0.00267 -0.00102 0.00129 0.00026 1.93693 A74 1.90190 -0.00189 -0.00067 -0.00218 -0.00278 1.89911 A75 1.87756 0.00749 0.00285 0.02496 0.02787 1.90543 A76 1.98352 0.00829 0.00304 0.00480 0.00774 1.99127 A77 1.79048 -0.00004 0.00021 -0.00568 -0.00557 1.78491 A78 1.96955 -0.01111 -0.00439 -0.02204 -0.02641 1.94315 A79 1.89052 -0.00544 -0.00213 -0.00174 -0.00396 1.88657 A80 1.85309 0.01147 0.00452 0.02143 0.02626 1.87935 A81 1.84022 0.00072 0.00022 0.02042 0.02076 1.86098 A82 2.07161 -0.00804 -0.00311 -0.01577 -0.01918 2.05243 A83 1.81075 0.01621 0.00630 0.00968 0.01565 1.82640 A84 1.98421 -0.01443 -0.00564 -0.02949 -0.03530 1.94892 A85 1.88511 -0.00090 -0.00031 0.00295 0.00259 1.88770 A86 1.87256 0.00064 -0.00021 0.00733 0.00710 1.87966 A87 1.92230 0.00293 0.00129 0.00052 0.00184 1.92414 A88 1.89695 0.00325 0.00101 0.00591 0.00687 1.90382 A89 1.93366 -0.00108 -0.00054 -0.00603 -0.00656 1.92710 A90 1.95102 -0.00467 -0.00121 -0.00980 -0.01101 1.94001 A91 1.89552 0.00052 0.00023 0.00358 0.00381 1.89933 A92 1.90771 -0.00309 -0.00159 0.00048 -0.00111 1.90660 A93 1.91384 0.00292 0.00117 0.00298 0.00415 1.91800 A94 1.88311 0.00097 0.00008 0.00388 0.00395 1.88706 A95 1.93293 -0.00093 -0.00038 -0.00433 -0.00471 1.92822 A96 1.93006 -0.00046 0.00044 -0.00640 -0.00596 1.92410 A97 2.07203 -0.03531 -0.01404 -0.02382 -0.03775 2.03427 A98 2.12679 -0.01504 -0.00591 -0.01208 -0.01797 2.10881 A99 1.84112 -0.00615 -0.00264 -0.00482 -0.00750 1.83362 A100 1.84430 0.00577 0.00277 0.00126 0.00403 1.84833 A101 2.24150 -0.00298 -0.00126 -0.00191 -0.00316 2.23834 A102 2.19720 -0.00279 -0.00151 0.00063 -0.00089 2.19631 A103 2.08078 -0.00285 -0.00068 -0.00282 -0.00357 2.07720 A104 2.10398 0.00509 0.00188 0.00290 0.00480 2.10878 A105 2.09810 -0.00225 -0.00120 -0.00026 -0.00144 2.09666 A106 2.08726 0.00137 0.00048 0.00230 0.00278 2.09004 A107 2.09164 -0.00145 -0.00054 -0.00208 -0.00262 2.08902 A108 2.10423 0.00008 0.00006 -0.00021 -0.00015 2.10408 A109 2.07901 -0.00053 -0.00041 0.00158 0.00117 2.08018 A110 2.09521 -0.00893 -0.00361 -0.00961 -0.01322 2.08199 A111 2.10883 0.00947 0.00402 0.00806 0.01208 2.12091 A112 2.08270 -0.00655 -0.00060 -0.02933 -0.02994 2.05277 A113 2.09548 -0.01062 -0.00225 -0.03373 -0.03598 2.05950 A114 2.10189 0.00799 0.00525 -0.01345 -0.00820 2.09369 A115 2.09691 -0.00382 0.00054 -0.02681 -0.02628 2.07063 A116 1.89670 -0.00079 -0.00041 0.00227 0.00180 1.89851 A117 1.94119 -0.01322 -0.00521 -0.01120 -0.01623 1.92496 A118 1.83050 0.00748 0.00275 0.01099 0.01374 1.84424 A119 1.84264 0.00796 0.00302 0.01076 0.01377 1.85641 A120 1.84774 0.00605 0.00233 0.00776 0.01009 1.85783 A121 2.23441 -0.00087 0.00204 -0.01801 -0.01597 2.21844 A122 2.21187 0.00025 0.00229 -0.01591 -0.01362 2.19825 A123 2.25382 -0.00272 0.00102 -0.01709 -0.01607 2.23775 A124 2.29682 0.02956 0.01547 -0.00976 0.00571 2.30253 A125 1.91467 -0.01230 -0.00420 -0.02819 -0.03467 1.88001 A126 1.86095 0.02697 0.01082 0.03696 0.04810 1.90905 A127 1.92664 -0.02056 -0.00801 -0.03036 -0.04043 1.88621 A128 1.88245 0.01954 0.00754 0.03181 0.03974 1.92219 A129 1.92010 -0.02230 -0.00878 -0.03241 -0.04319 1.87692 A130 1.95752 0.01048 0.00369 0.02444 0.02869 1.98621 A131 1.91064 0.01236 0.00491 0.01880 0.02377 1.93441 A132 1.87557 -0.00926 -0.00321 -0.01777 -0.02199 1.85359 A133 1.92427 -0.01486 -0.00623 -0.01938 -0.02645 1.89782 A134 1.90127 0.02487 0.00953 0.03389 0.04351 1.94478 A135 1.98920 0.00406 0.00164 0.00807 0.01002 1.99922 A136 1.85887 -0.01821 -0.00687 -0.02564 -0.03331 1.82557 A137 1.89054 0.02112 0.00814 0.03276 0.04102 1.93156 A138 1.92477 -0.00055 -0.00008 -0.01095 -0.01298 1.91179 A139 1.86264 -0.02877 -0.01094 -0.03810 -0.05017 1.81247 A140 1.96053 0.00651 0.00213 0.02153 0.02367 1.98420 A141 1.93510 0.02268 0.00911 0.02411 0.03381 1.96890 A142 1.88795 -0.02281 -0.00884 -0.03259 -0.04263 1.84532 D1 -3.13251 -0.00001 -0.00000 -0.00032 -0.00031 -3.13283 D2 0.01325 0.00029 0.00012 0.00130 0.00148 0.01474 D3 -3.14040 -0.00045 -0.00017 -0.00492 -0.00508 3.13770 D4 -0.00299 -0.00075 -0.00030 -0.00654 -0.00687 -0.00986 D5 -3.13639 0.00051 0.00019 0.00727 0.00762 -3.12877 D6 0.01012 -0.00051 -0.00021 -0.00522 -0.00542 0.00469 D7 3.12278 -0.00032 -0.00012 -0.00318 -0.00320 3.11957 D8 -0.03849 -0.00043 -0.00017 -0.00426 -0.00436 -0.04285 D9 -0.02384 0.00076 0.00029 0.00966 0.01001 -0.01383 D10 3.09808 0.00065 0.00025 0.00858 0.00885 3.10693 D11 -0.01673 -0.00020 -0.00007 -0.00266 -0.00280 -0.01953 D12 3.12262 0.00060 0.00023 0.00580 0.00603 3.12865 D13 3.12163 -0.00010 -0.00003 -0.00119 -0.00131 3.12032 D14 -0.02220 0.00070 0.00027 0.00727 0.00752 -0.01468 D15 0.02621 -0.00020 -0.00007 -0.00225 -0.00237 0.02384 D16 -3.10664 -0.00080 -0.00031 -0.00862 -0.00898 -3.11562 D17 -3.11119 -0.00035 -0.00014 -0.00417 -0.00432 -3.11551 D18 0.03914 -0.00096 -0.00038 -0.01054 -0.01093 0.02821 D19 0.00747 0.00003 0.00001 -0.00124 -0.00126 0.00621 D20 -3.13803 0.00013 0.00006 0.00053 0.00054 -3.13750 D21 -0.00297 0.00037 0.00013 0.00332 0.00351 0.00054 D22 3.14143 -0.00063 -0.00025 -0.00730 -0.00754 3.13389 D23 0.02712 -0.00110 -0.00043 -0.01009 -0.01044 0.01668 D24 -3.09545 -0.00098 -0.00038 -0.00900 -0.00928 -3.10473 D25 -3.11697 -0.00015 -0.00007 -0.00060 -0.00075 -3.11772 D26 0.04364 -0.00004 -0.00002 0.00048 0.00041 0.04405 D27 -0.01709 0.00042 0.00016 0.00667 0.00677 -0.01032 D28 3.11611 0.00099 0.00038 0.01277 0.01311 3.12921 D29 -2.99083 -0.00217 -0.00084 -0.01841 -0.01925 -3.01009 D30 0.16306 -0.00229 -0.00088 -0.01960 -0.02049 0.14257 D31 0.15956 -0.00277 -0.00107 -0.02484 -0.02591 0.13365 D32 -2.96973 -0.00289 -0.00111 -0.02604 -0.02714 -2.99688 D33 0.00318 0.00007 0.00002 0.00056 0.00058 0.00376 D34 3.13643 -0.00009 -0.00005 0.00032 0.00024 3.13667 D35 -3.13559 0.00035 0.00013 0.00215 0.00230 -3.13329 D36 -0.00233 0.00018 0.00006 0.00191 0.00196 -0.00037 D37 -0.99086 0.00062 0.00030 0.00469 0.00491 -0.98595 D38 1.02481 -0.00022 -0.00016 -0.00008 -0.00018 1.02463 D39 -3.10478 -0.00027 -0.00011 -0.00032 -0.00044 -3.10522 D40 2.14793 0.00034 0.00019 0.00310 0.00320 2.15113 D41 -2.11958 -0.00049 -0.00027 -0.00166 -0.00190 -2.12147 D42 0.03402 -0.00054 -0.00022 -0.00190 -0.00215 0.03186 D43 3.07273 0.00080 0.00031 0.00567 0.00599 3.07872 D44 -0.04105 0.00117 0.00044 0.01295 0.01340 -0.02765 D45 -0.06003 0.00083 0.00033 0.00570 0.00606 -0.05397 D46 3.10937 0.00120 0.00046 0.01299 0.01348 3.12285 D47 -0.03624 0.00013 0.00008 0.00169 0.00172 -0.03451 D48 3.10516 -0.00022 -0.00006 -0.00300 -0.00305 3.10211 D49 3.08333 0.00164 0.00066 0.01884 0.01949 3.10282 D50 -0.05845 0.00129 0.00052 0.01416 0.01471 -0.04374 D51 -3.07104 -0.00020 -0.00010 0.00289 0.00276 -3.06829 D52 0.04284 -0.00045 -0.00018 -0.00431 -0.00450 0.03833 D53 0.09281 -0.00181 -0.00071 -0.01455 -0.01522 0.07759 D54 -3.07650 -0.00206 -0.00079 -0.02175 -0.02248 -3.09898 D55 -2.67506 -0.00420 -0.00162 -0.04329 -0.04488 -2.71994 D56 0.44535 -0.00375 -0.00140 -0.04304 -0.04439 0.40095 D57 0.46673 -0.00384 -0.00148 -0.03849 -0.04000 0.42673 D58 -2.69604 -0.00339 -0.00126 -0.03823 -0.03952 -2.73557 D59 -2.10530 -0.00274 -0.00114 -0.01452 -0.01566 -2.12097 D60 2.11426 0.00162 0.00073 -0.00245 -0.00171 2.11255 D61 -0.00542 -0.00005 -0.00001 -0.00556 -0.00558 -0.01100 D62 1.03610 -0.00309 -0.00128 -0.01913 -0.02045 1.01565 D63 -1.02753 0.00127 0.00059 -0.00706 -0.00650 -1.03402 D64 3.13598 -0.00040 -0.00014 -0.01017 -0.01037 3.12561 D65 -3.13970 -0.00001 0.00001 -0.00011 -0.00011 -3.13981 D66 0.02003 -0.00030 -0.00012 -0.00208 -0.00220 0.01784 D67 0.02168 -0.00007 -0.00004 -0.00034 -0.00038 0.02130 D68 -3.10178 -0.00036 -0.00016 -0.00231 -0.00247 -3.10424 D69 -0.76285 0.00090 0.00020 -0.01353 -0.01332 -0.77617 D70 -2.71130 0.00106 0.00046 -0.02022 -0.01972 -2.73102 D71 1.38295 0.00434 0.00166 -0.00540 -0.00373 1.37922 D72 1.35517 -0.00078 -0.00042 -0.01416 -0.01466 1.34051 D73 -0.59327 -0.00062 -0.00015 -0.02085 -0.02106 -0.61433 D74 -2.78221 0.00266 0.00104 -0.00603 -0.00507 -2.78727 D75 -2.82803 -0.00261 -0.00122 -0.03353 -0.03462 -2.86265 D76 1.50671 -0.00245 -0.00096 -0.04023 -0.04102 1.46569 D77 -0.68222 0.00083 0.00024 -0.02540 -0.02503 -0.70725 D78 -1.92789 -0.00211 -0.00080 0.02546 0.02467 -1.90323 D79 0.19013 0.00019 0.00012 0.03021 0.03033 0.22046 D80 2.30229 -0.00016 -0.00006 0.02699 0.02697 2.32926 D81 2.29215 -0.00178 -0.00067 0.02253 0.02182 2.31397 D82 -1.87302 0.00053 0.00026 0.02728 0.02749 -1.84553 D83 0.23915 0.00018 0.00008 0.02406 0.02412 0.26327 D84 0.18546 0.00660 0.00256 0.05806 0.06062 0.24609 D85 2.30348 0.00891 0.00348 0.06282 0.06629 2.36977 D86 -1.86754 0.00855 0.00331 0.05959 0.06293 -1.80461 D87 0.91004 -0.00074 -0.00032 -0.02953 -0.02967 0.88038 D88 3.00351 0.00114 0.00038 -0.01888 -0.01861 2.98490 D89 -1.27551 -0.00583 -0.00224 -0.04801 -0.05031 -1.32582 D90 0.36636 -0.00153 -0.00061 -0.00738 -0.00800 0.35835 D91 -1.74192 0.00126 0.00048 0.00210 0.00263 -1.73929 D92 2.41274 0.00263 0.00099 0.01375 0.01465 2.42739 D93 2.41022 -0.00503 -0.00197 -0.01377 -0.01577 2.39445 D94 0.30194 -0.00223 -0.00087 -0.00428 -0.00513 0.29681 D95 -1.82659 -0.00087 -0.00036 0.00736 0.00689 -1.81969 D96 -1.74836 -0.00614 -0.00234 -0.02784 -0.03018 -1.77854 D97 2.42655 -0.00334 -0.00124 -0.01835 -0.01954 2.40700 D98 0.29802 -0.00198 -0.00073 -0.00671 -0.00752 0.29050 D99 -2.77266 -0.00021 -0.00003 -0.00256 -0.00263 -2.77529 D100 -0.60921 -0.00104 -0.00036 -0.01082 -0.01119 -0.62040 D101 1.47237 -0.00470 -0.00183 -0.01184 -0.01368 1.45868 D102 1.48637 0.00131 0.00051 0.00275 0.00325 1.48962 D103 -2.63336 0.00048 0.00018 -0.00551 -0.00532 -2.63867 D104 -0.55179 -0.00317 -0.00129 -0.00653 -0.00780 -0.55959 D105 -0.69327 0.00250 0.00101 0.01043 0.01142 -0.68185 D106 1.47019 0.00167 0.00068 0.00217 0.00285 1.47303 D107 -2.73143 -0.00199 -0.00079 0.00115 0.00036 -2.73107 D108 -1.02068 -0.00246 -0.00093 -0.02758 -0.02858 -1.04925 D109 1.10471 -0.00105 -0.00043 -0.01850 -0.01891 1.08580 D110 -3.12848 -0.00003 0.00003 -0.02726 -0.02718 3.12753 D111 3.05368 -0.00242 -0.00093 -0.02016 -0.02107 3.03261 D112 0.90316 -0.00403 -0.00152 -0.02185 -0.02339 0.87977 D113 -1.22869 0.00506 0.00204 0.00613 0.00822 -1.22047 D114 -1.24258 -0.00491 -0.00202 -0.01548 -0.01745 -1.26003 D115 2.89008 -0.00651 -0.00261 -0.01716 -0.01977 2.87031 D116 0.75824 0.00257 0.00095 0.01081 0.01183 0.77007 D117 0.92215 -0.00133 -0.00043 -0.02217 -0.02258 0.89957 D118 -1.22838 -0.00293 -0.00102 -0.02386 -0.02490 -1.25328 D119 2.92296 0.00615 0.00253 0.00412 0.00671 2.92967 D120 0.97072 -0.00342 -0.00157 -0.02362 -0.02516 0.94556 D121 -1.17455 -0.00373 -0.00187 -0.02939 -0.03126 -1.20581 D122 3.07521 -0.00627 -0.00273 -0.02308 -0.02584 3.04937 D123 2.32471 0.00027 0.00014 -0.01515 -0.01510 2.30961 D124 0.21205 -0.00486 -0.00193 -0.03125 -0.03331 0.17874 D125 -2.00903 0.00628 0.00241 0.01153 0.01395 -1.99508 D126 -1.89761 -0.00055 -0.00019 -0.01542 -0.01559 -1.91320 D127 2.27291 -0.00568 -0.00226 -0.03151 -0.03380 2.23911 D128 0.05183 0.00546 0.00208 0.01126 0.01346 0.06529 D129 0.22150 -0.00591 -0.00224 -0.03727 -0.03952 0.18198 D130 -1.89116 -0.01103 -0.00430 -0.05337 -0.05773 -1.94889 D131 2.17094 0.00010 0.00004 -0.01059 -0.01046 2.16047 D132 -1.03746 0.00093 0.00038 0.01481 0.01509 -1.02238 D133 -3.09771 -0.00506 -0.00196 0.00126 -0.00059 -3.09830 D134 1.12005 0.00614 0.00239 0.02063 0.02300 1.14306 D135 1.08442 0.00057 0.00043 0.00097 0.00139 1.08581 D136 3.11873 0.00153 0.00048 0.01141 0.01192 3.13065 D137 -1.02475 -0.00065 -0.00029 0.00144 0.00116 -1.02359 D138 -1.05166 0.00056 0.00041 0.00217 0.00254 -1.04913 D139 0.98265 0.00152 0.00046 0.01261 0.01307 0.99572 D140 3.12235 -0.00066 -0.00031 0.00264 0.00231 3.12466 D141 -3.11919 -0.00114 -0.00034 0.00034 -0.00000 -3.11920 D142 -1.08488 -0.00017 -0.00029 0.01078 0.01053 -1.07435 D143 1.05482 -0.00236 -0.00106 0.00081 -0.00023 1.05459 D144 -1.82986 0.00306 0.00115 -0.01378 -0.01266 -1.84253 D145 0.25260 0.00003 -0.00000 -0.01940 -0.01951 0.23309 D146 2.36533 0.00348 0.00141 -0.01545 -0.01410 2.35122 D147 -3.05924 -0.00104 -0.00057 0.03335 0.03278 -3.02646 D148 1.16575 -0.00051 -0.00002 0.02660 0.02658 1.19233 D149 -0.95064 0.00030 0.00013 0.03332 0.03346 -0.91718 D150 1.05434 0.00085 0.00014 0.04309 0.04319 1.09753 D151 -1.00386 0.00139 0.00070 0.03635 0.03699 -0.96686 D152 -3.12025 0.00219 0.00085 0.04307 0.04387 -3.07638 D153 -0.95603 -0.00122 -0.00073 0.04050 0.03982 -0.91621 D154 -3.01423 -0.00068 -0.00018 0.03376 0.03363 -2.98060 D155 1.15257 0.00012 -0.00002 0.04048 0.04051 1.19307 D156 -1.42346 0.00017 -0.00000 0.01174 0.01175 -1.41170 D157 0.63603 0.00073 0.00024 0.01061 0.01093 0.64696 D158 2.74499 0.00239 0.00100 0.01171 0.01274 2.75773 D159 2.60938 0.00077 0.00027 0.02237 0.02269 2.63207 D160 -0.55559 0.00073 0.00026 0.02108 0.02136 -0.53423 D161 -1.50437 0.00177 0.00060 0.02581 0.02645 -1.47793 D162 1.61384 0.00172 0.00059 0.02452 0.02512 1.63895 D163 0.52496 -0.00033 -0.00008 0.00644 0.00633 0.53129 D164 -2.64001 -0.00037 -0.00009 0.00515 0.00500 -2.63501 D165 1.40324 0.00005 0.00004 0.01724 0.01741 1.42066 D166 -0.64021 -0.00002 -0.00008 0.00815 0.00813 -0.63208 D167 -2.78151 -0.00408 -0.00155 0.01780 0.01604 -2.76547 D168 1.70875 0.00103 0.00038 0.00367 0.00400 1.71275 D169 -1.40476 0.00141 0.00050 0.01106 0.01153 -1.39323 D170 -2.44288 -0.00222 -0.00083 0.00828 0.00701 -2.43587 D171 0.72680 -0.00184 -0.00071 0.01568 0.01454 0.74134 D172 -0.30641 0.00065 0.00025 -0.01885 -0.01813 -0.32454 D173 2.86327 0.00103 0.00037 -0.01146 -0.01060 2.85267 D174 1.55229 -0.00271 -0.00107 -0.00307 -0.00388 1.54841 D175 -0.43357 -0.00360 -0.00136 -0.01306 -0.01458 -0.44815 D176 -2.70816 0.00410 0.00161 0.02020 0.02177 -2.68639 D177 1.09498 0.00053 0.00024 0.00478 0.00501 1.09999 D178 -0.98960 0.00045 0.00013 0.00461 0.00478 -0.98482 D179 -3.10821 0.00027 0.00004 0.00802 0.00804 -3.10017 D180 -1.15993 -0.00137 -0.00057 -0.00172 -0.00229 -1.16222 D181 0.93169 0.00056 0.00023 0.00192 0.00214 0.93382 D182 3.01831 0.00087 0.00037 -0.00018 0.00021 3.01852 D183 2.90714 0.02618 0.01026 0.04026 0.04952 2.95666 D184 0.87312 -0.00538 -0.00238 -0.00311 -0.00558 0.86754 D185 -1.25732 -0.02297 -0.00901 -0.03821 -0.04612 -1.30344 D186 -1.42726 -0.02877 -0.01151 -0.04196 -0.05242 -1.47968 D187 0.59317 0.00753 0.00323 0.00457 0.00792 0.60109 D188 2.73328 0.01916 0.00725 0.03498 0.04106 2.77433 D189 -3.13763 0.00901 0.00356 0.00981 0.01345 -3.12418 D190 1.08318 -0.02214 -0.00864 -0.03078 -0.03904 1.04414 D191 -0.93603 0.01253 0.00479 0.01987 0.02421 -0.91181 D192 1.01968 -0.00233 -0.00135 -0.00165 -0.00262 1.01706 D193 -1.13233 -0.02400 -0.00922 -0.04303 -0.05182 -1.18415 D194 3.10413 0.01985 0.00782 0.02327 0.03028 3.13441 D195 -3.13473 0.02076 0.00799 0.02985 0.03660 -3.09813 D196 -1.01923 -0.02261 -0.00871 -0.04637 -0.05380 -1.07303 D197 1.07597 -0.00624 -0.00270 -0.01221 -0.01494 1.06103 D198 -2.98935 0.01619 0.00638 0.02044 0.02638 -2.96297 D199 1.22540 -0.00685 -0.00281 -0.01040 -0.01338 1.21202 D200 -0.92735 -0.01515 -0.00621 -0.02428 -0.02990 -0.95724 D201 1.27242 0.02821 0.01078 0.04894 0.05929 1.33171 D202 -0.83828 -0.00275 -0.00092 0.00024 -0.00086 -0.83913 D203 -2.97977 -0.01972 -0.00769 -0.02151 -0.02860 -3.00837 D204 -1.36641 -0.01357 -0.00522 -0.02561 -0.03026 -1.39667 D205 0.79024 -0.00582 -0.00236 -0.00992 -0.01229 0.77795 D206 2.88711 0.01516 0.00583 0.01965 0.02492 2.91203 D207 3.05374 -0.01952 -0.00799 -0.03332 -0.03995 3.01378 D208 -1.17410 0.00111 0.00035 -0.00347 -0.00314 -1.17724 D209 0.98282 0.00852 0.00301 0.01704 0.01872 1.00153 Item Value Threshold Converged? Maximum Force 0.131169 0.002500 NO RMS Force 0.023389 0.001667 NO Maximum Displacement 0.266629 0.010000 NO RMS Displacement 0.063123 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.708814 2.320193 -2.450073 2 1 0 4.480721 2.058331 1.258855 3 1 0 -7.334973 -1.049544 -3.718879 4 1 0 -6.053434 -0.420557 -1.878394 5 1 0 -9.201798 1.591674 -0.158688 6 1 0 -9.340982 0.413955 -3.997059 7 1 0 -9.775893 -1.076882 -3.156802 8 1 0 4.035490 -2.565603 -0.617476 9 1 0 -6.803701 -1.047823 2.574570 10 1 0 5.190850 -0.833286 0.588859 11 1 0 -8.367188 0.330733 1.667273 12 1 0 2.706058 -0.578128 -2.246052 13 1 0 -4.539252 0.914809 1.964084 14 1 0 5.463212 0.589745 -2.107068 15 1 0 -6.391314 1.955864 0.133945 16 1 0 1.637892 -1.927144 -0.463931 17 1 0 2.490037 -0.988253 0.781669 18 1 0 -4.811327 -2.112158 1.545117 19 1 0 -4.069884 -1.356955 2.980095 20 1 0 9.754853 5.132743 1.042435 21 1 0 8.437292 4.753971 2.001880 22 1 0 -12.895881 0.798305 -2.505414 23 1 0 -11.792493 -0.325811 -3.054331 24 1 0 3.990679 -2.675344 -2.814847 25 1 0 -7.045084 0.395597 4.317877 26 1 0 -8.222046 2.588010 1.743220 27 6 0 9.042450 2.509077 -1.665826 28 6 0 5.404563 2.228254 0.798810 29 6 0 7.330973 3.043214 0.372336 30 6 0 7.051131 2.094096 -0.615378 31 6 0 8.566402 3.716929 0.294565 32 6 0 -7.772845 -0.509945 -2.957493 33 6 0 -7.045058 -0.142543 -1.889216 34 6 0 -8.846029 0.993667 -0.920400 35 6 0 -9.702774 0.676251 -1.920946 36 6 0 -11.039749 1.119239 -1.885828 37 6 0 -9.199672 -0.145771 -3.062477 38 6 0 4.281915 -1.666430 -1.193068 39 6 0 -6.419184 -0.020877 2.532416 40 6 0 5.404251 -0.883984 -0.487991 41 6 0 -7.393065 0.831787 1.695148 42 6 0 3.144901 -0.618984 -1.242823 43 6 0 -5.121465 0.018417 1.715106 44 6 0 5.164070 0.531518 -1.052956 45 6 0 -6.743041 0.924535 0.281095 46 6 0 2.044678 -0.937199 -0.219566 47 6 0 -4.260161 -1.235841 1.907997 48 7 0 7.888340 1.817827 -1.632064 49 7 0 9.389664 3.430019 -0.736358 50 7 0 6.291973 3.117423 1.242589 51 7 0 5.830760 1.575098 -0.323740 52 7 0 -7.560157 0.574590 -0.853678 53 7 0 8.950198 4.616896 1.193781 54 7 0 -11.986364 0.473093 -2.544415 55 8 0 8.643580 -2.803247 -0.577741 56 8 0 7.183772 -2.618281 1.345402 57 8 0 -1.069484 1.089575 0.069873 58 8 0 -2.180932 -3.254604 0.430732 59 8 0 -11.396594 2.105709 -1.231327 60 8 0 6.477964 -3.880948 -0.610100 61 8 0 0.203608 0.370648 2.016716 62 8 0 -1.462478 -2.399406 2.597558 63 8 0 3.743233 0.658419 -0.960461 64 8 0 -5.572842 0.100006 0.365208 65 8 0 4.687611 -2.071189 -2.497914 66 8 0 -6.185217 0.432664 3.859165 67 8 0 -7.569771 2.114607 2.292946 68 8 0 6.659244 -1.392878 -0.687191 69 8 0 1.052071 0.003997 -0.252984 70 8 0 -3.084296 -1.111067 1.225232 71 8 0 -0.811775 -1.319435 0.468659 72 15 0 7.211049 -2.696142 -0.152829 73 15 0 -0.160140 0.044487 0.643161 74 15 0 -1.890040 -2.029237 1.250352 75 1 0 8.812672 -3.008172 -1.456899 76 1 0 7.201525 -3.404721 1.818111 77 1 0 -1.387782 1.000660 -0.788080 78 1 0 -2.816302 -3.844470 0.731717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1098843 0.0152766 0.0147937 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6949.7824196318 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.41780254 A.U. after 13 cycles Convg = 0.3575D-08 -V/T = 2.0062 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.102523728 RMS 0.017897606 Step number 3 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00230 0.00319 0.00402 0.00866 Eigenvalues --- 0.00926 0.01214 0.01251 0.01314 0.01323 Eigenvalues --- 0.01336 0.01379 0.01820 0.01877 0.01970 Eigenvalues --- 0.02075 0.02102 0.02171 0.02229 0.02230 Eigenvalues --- 0.02264 0.02306 0.02337 0.02353 0.02388 Eigenvalues --- 0.02395 0.02422 0.02456 0.02528 0.02560 Eigenvalues --- 0.02597 0.02598 0.02699 0.02821 0.02890 Eigenvalues --- 0.02895 0.03055 0.03065 0.03209 0.03209 Eigenvalues --- 0.03557 0.03667 0.04217 0.04353 0.04695 Eigenvalues --- 0.04832 0.04940 0.04964 0.05052 0.05106 Eigenvalues --- 0.05111 0.05211 0.05234 0.05298 0.05330 Eigenvalues --- 0.05344 0.05355 0.05413 0.05422 0.05486 Eigenvalues --- 0.05497 0.05501 0.05521 0.05551 0.05857 Eigenvalues --- 0.05944 0.05994 0.06025 0.06105 0.06142 Eigenvalues --- 0.06403 0.06692 0.07050 0.07468 0.07879 Eigenvalues --- 0.08535 0.08667 0.09870 0.10439 0.10560 Eigenvalues --- 0.11519 0.11622 0.11665 0.12969 0.13551 Eigenvalues --- 0.13922 0.13971 0.14073 0.14186 0.14398 Eigenvalues --- 0.14609 0.14674 0.14986 0.15288 0.15325 Eigenvalues --- 0.15384 0.15451 0.15547 0.15842 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16151 0.16526 Eigenvalues --- 0.17022 0.18322 0.19568 0.19892 0.20267 Eigenvalues --- 0.21905 0.21937 0.21998 0.22063 0.22079 Eigenvalues --- 0.22267 0.22334 0.22363 0.22378 0.23318 Eigenvalues --- 0.23431 0.23487 0.23644 0.24532 0.24985 Eigenvalues --- 0.24991 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25037 Eigenvalues --- 0.25478 0.25579 0.25714 0.27306 0.27512 Eigenvalues --- 0.27522 0.28037 0.28113 0.28221 0.33754 Eigenvalues --- 0.33923 0.34051 0.34063 0.34088 0.34100 Eigenvalues --- 0.34226 0.34232 0.34282 0.34291 0.34316 Eigenvalues --- 0.34349 0.34450 0.34494 0.34617 0.37050 Eigenvalues --- 0.37551 0.37779 0.38286 0.39385 0.39814 Eigenvalues --- 0.40131 0.40494 0.41170 0.41301 0.41427 Eigenvalues --- 0.43225 0.44026 0.44293 0.48395 0.48502 Eigenvalues --- 0.49010 0.49403 0.50208 0.50538 0.50591 Eigenvalues --- 0.51006 0.51258 0.51456 0.51491 0.51817 Eigenvalues --- 0.53098 0.53316 0.54636 0.55363 0.55629 Eigenvalues --- 0.55837 0.56405 0.57292 0.57608 0.58797 Eigenvalues --- 0.60847 0.61114 0.61144 0.62140 0.64734 Eigenvalues --- 0.71620 0.74359 0.76703 0.76817 0.77126 Eigenvalues --- 0.80326 0.90612 0.93225 0.94221 0.94709 Eigenvalues --- 0.95820 0.97774 0.99270 0.99494 0.99532 Eigenvalues --- 1.00038 1.01024 1.013861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.766 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.95458 -2.95458 Cosine: 0.766 > 0.500 Length: 1.303 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.13071703 RMS(Int)= 0.00234163 Iteration 2 RMS(Cart)= 0.00860976 RMS(Int)= 0.00066227 Iteration 3 RMS(Cart)= 0.00002097 RMS(Int)= 0.00066222 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00066222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.97724 0.02997 0.02895 0.00243 0.03138 2.00861 R2 1.97655 0.02714 0.02608 0.00048 0.02656 2.00311 R3 1.94798 0.04326 0.03597 0.00348 0.03945 1.98743 R4 1.94626 0.04261 0.03515 0.00141 0.03656 1.98282 R5 1.94962 0.04333 0.03585 0.00225 0.03810 1.98772 R6 2.07587 0.00459 0.00498 -0.00079 0.00419 2.08005 R7 2.07689 0.00644 0.00747 -0.00046 0.00701 2.08389 R8 2.07056 0.00078 0.00215 -0.00188 0.00026 2.07082 R9 2.07375 0.00229 0.00327 0.00098 0.00425 2.07800 R10 2.07674 -0.00030 -0.00092 -0.00054 -0.00145 2.07528 R11 2.07074 0.00217 0.00330 -0.00236 0.00093 2.07167 R12 2.07071 0.00111 0.00141 -0.00019 0.00122 2.07193 R13 2.07395 0.00076 0.00118 0.00011 0.00129 2.07524 R14 2.07356 -0.00082 -0.00053 -0.00098 -0.00151 2.07206 R15 2.07784 0.00288 0.00441 -0.00149 0.00292 2.08076 R16 2.07455 0.00136 0.00075 -0.00114 -0.00039 2.07416 R17 2.07304 0.00080 0.00038 -0.00028 0.00011 2.07315 R18 2.07302 0.00220 0.00160 -0.00039 0.00122 2.07424 R19 2.07032 0.00109 0.00093 -0.00036 0.00058 2.07090 R20 1.82872 0.04204 0.02674 0.00341 0.03015 1.85886 R21 1.82717 0.04285 0.02701 0.00342 0.03043 1.85759 R22 1.82679 0.04277 0.02748 0.00418 0.03166 1.85846 R23 1.82811 0.04376 0.02719 0.00276 0.02994 1.85805 R24 1.84300 -0.00624 -0.00608 0.00039 -0.00569 1.83731 R25 1.84300 -0.00496 -0.00485 -0.00032 -0.00517 1.83783 R26 1.84359 -0.00460 -0.00463 0.00058 -0.00405 1.83954 R27 2.54302 -0.01376 -0.01402 0.00467 -0.00922 2.53380 R28 2.55819 -0.00735 -0.00859 -0.00121 -0.00972 2.54847 R29 2.51771 -0.01674 -0.01825 -0.00190 -0.02017 2.49754 R30 2.58304 0.01873 0.01591 0.00058 0.01649 2.59953 R31 2.64205 0.00138 0.00326 -0.00391 -0.00071 2.64134 R32 2.66326 0.00187 0.00199 -0.00052 0.00134 2.66460 R33 2.56500 0.02217 0.01882 0.00141 0.02023 2.58522 R34 2.54299 -0.01317 -0.01318 0.00672 -0.00642 2.53658 R35 2.56594 0.01657 0.01600 0.00515 0.02116 2.58710 R36 2.55140 -0.00999 -0.01048 0.00561 -0.00492 2.54648 R37 2.51115 0.02638 0.01904 0.00102 0.02005 2.53121 R38 2.53947 0.00135 -0.00031 -0.00310 -0.00342 2.53605 R39 2.78982 0.02605 0.02974 -0.00271 0.02704 2.81685 R40 2.57166 0.03189 0.02581 0.00505 0.03084 2.60250 R41 2.56046 -0.00080 -0.00276 -0.00072 -0.00347 2.55699 R42 2.55885 0.01889 0.01551 0.00165 0.01715 2.57600 R43 2.66242 0.04903 0.03988 0.01060 0.05048 2.71290 R44 2.82318 0.02155 0.02429 -0.00357 0.02074 2.84392 R45 2.49796 0.05321 0.02888 0.00589 0.03477 2.53273 R46 2.33657 0.01753 0.00362 -0.00396 -0.00034 2.33623 R47 2.90858 -0.00216 -0.00457 0.00225 -0.00224 2.90634 R48 2.92293 0.00086 0.00135 0.00254 0.00392 2.92685 R49 2.69314 -0.00345 -0.00396 -0.00406 -0.00802 2.68512 R50 2.91318 0.00200 0.00583 0.00746 0.01330 2.92648 R51 2.89912 -0.00130 -0.00374 0.00181 -0.00220 2.89693 R52 2.68627 -0.00698 -0.00737 -0.00720 -0.01457 2.67170 R53 2.91565 -0.00302 -0.00406 0.00018 -0.00393 2.91172 R54 2.58669 0.03057 0.02537 0.00491 0.03029 2.61698 R55 2.94620 -0.00240 -0.00177 0.00405 0.00257 2.94877 R56 2.69524 -0.00362 -0.00374 -0.00657 -0.01032 2.68492 R57 2.90232 -0.00607 -0.01236 -0.00175 -0.01411 2.88821 R58 2.71851 0.00213 0.00196 -0.00050 0.00142 2.71993 R59 2.89826 -0.00953 -0.01874 0.00015 -0.01859 2.87967 R60 2.69418 0.00288 -0.00045 0.00287 0.00225 2.69644 R61 2.71575 0.00188 0.00119 0.00293 0.00412 2.71987 R62 2.70134 -0.00518 -0.00836 0.00132 -0.00707 2.69428 R63 2.72399 0.00975 0.01018 0.00439 0.01457 2.73856 R64 2.70982 -0.00720 -0.01037 -0.00290 -0.01313 2.69669 R65 2.58570 0.04268 0.03390 0.01026 0.04416 2.62986 R66 2.58029 0.04622 0.03599 0.01091 0.04690 2.62719 R67 2.83091 0.09833 0.05145 0.01261 0.06406 2.89497 R68 1.73557 0.05692 0.02883 0.00832 0.03715 1.77272 R69 2.83553 0.09630 0.05115 0.01479 0.06594 2.90147 R70 1.73429 0.05701 0.02880 0.00860 0.03740 1.77169 R71 2.83319 0.09425 0.05034 0.00928 0.05962 2.89281 R72 1.73742 0.05889 0.02964 0.00525 0.03489 1.77231 R73 2.83957 0.09957 0.05297 0.01347 0.06644 2.90601 R74 1.73426 0.05620 0.02843 0.00805 0.03648 1.77074 R75 2.77106 0.03373 0.01774 -0.00724 0.01050 2.78156 R76 2.75495 0.02099 0.01090 -0.00322 0.00768 2.76263 R77 2.76107 0.02540 0.01372 -0.00484 0.00889 2.76996 R78 2.85876 0.07766 0.04456 0.01151 0.05607 2.91482 R79 2.84977 0.08766 0.04800 0.01058 0.05858 2.90835 R80 2.84711 0.08446 0.04683 0.01348 0.06031 2.90742 R81 2.87547 0.10252 0.05601 0.01391 0.06992 2.94539 R82 2.85187 0.09887 0.05105 0.01297 0.06402 2.91589 A1 2.06266 -0.01288 -0.02214 0.00584 -0.01640 2.04626 A2 2.06473 -0.01401 -0.02770 0.00242 -0.02537 2.03935 A3 2.15578 0.02689 0.04984 -0.00821 0.04178 2.19757 A4 2.15344 0.00288 0.01114 0.00621 0.01733 2.17077 A5 2.16396 -0.00587 -0.01817 -0.00494 -0.02312 2.14084 A6 1.96576 0.00299 0.00700 -0.00118 0.00574 1.97150 A7 2.04991 -0.00835 -0.01252 -0.00060 -0.01333 2.03658 A8 1.91436 0.01003 0.01670 -0.00408 0.01270 1.92707 A9 2.31891 -0.00168 -0.00417 0.00467 0.00062 2.31953 A10 2.15146 0.01741 0.03069 -0.00198 0.02865 2.18012 A11 1.86255 -0.01299 -0.01895 0.00362 -0.01533 1.84723 A12 2.26915 -0.00443 -0.01176 -0.00158 -0.01333 2.25581 A13 2.06584 -0.00018 0.00308 0.00182 0.00470 2.07054 A14 2.14075 -0.00093 -0.00417 -0.00111 -0.00519 2.13556 A15 2.07660 0.00111 0.00113 -0.00073 0.00049 2.07709 A16 2.09466 -0.00597 -0.01267 -0.00159 -0.01426 2.08040 A17 2.07961 -0.00326 -0.00716 0.00028 -0.00688 2.07273 A18 2.10891 0.00923 0.01983 0.00134 0.02115 2.13006 A19 2.04428 0.01358 0.03876 0.00269 0.04145 2.08574 A20 2.09288 -0.00997 -0.03413 -0.00416 -0.03827 2.05461 A21 2.14599 -0.00361 -0.00463 0.00153 -0.00315 2.14284 A22 2.05211 0.00271 0.00792 -0.00251 0.00533 2.05744 A23 2.06063 -0.00158 -0.00661 0.00068 -0.00601 2.05462 A24 2.17043 -0.00113 -0.00106 0.00180 0.00063 2.17106 A25 2.10363 -0.01760 -0.03235 -0.00579 -0.03815 2.06547 A26 2.07169 0.01154 0.02106 0.00087 0.02193 2.09361 A27 2.10786 0.00605 0.01128 0.00493 0.01620 2.12406 A28 2.11000 -0.02034 -0.03297 -0.00233 -0.03530 2.07470 A29 2.13876 -0.00328 0.00383 0.00352 0.00734 2.14610 A30 2.03425 0.02362 0.02915 -0.00112 0.02802 2.06227 A31 1.86630 -0.00579 -0.02153 0.00428 -0.01744 1.84886 A32 1.88654 0.00611 0.02030 -0.00317 0.01718 1.90371 A33 1.90328 0.00367 0.00877 0.00115 0.01025 1.91354 A34 1.87951 0.00625 0.01688 -0.00165 0.01520 1.89471 A35 1.93390 0.00312 0.00532 0.00037 0.00575 1.93964 A36 1.98981 -0.01299 -0.02953 -0.00074 -0.03005 1.95976 A37 1.91828 0.00156 0.01047 0.00410 0.01487 1.93315 A38 1.99030 -0.00039 0.00169 -0.00486 -0.00320 1.98710 A39 1.88802 0.00334 0.03357 -0.01671 0.01705 1.90506 A40 1.77880 -0.00242 -0.01563 0.01807 0.00203 1.78083 A41 1.93502 -0.00499 -0.03421 -0.00358 -0.03781 1.89721 A42 1.95211 0.00230 -0.00003 0.00495 0.00403 1.95614 A43 1.89348 -0.00076 -0.00424 0.00070 -0.00357 1.88991 A44 1.91859 -0.00246 -0.00770 0.00270 -0.00492 1.91367 A45 1.89694 0.00340 0.02564 -0.00455 0.02104 1.91798 A46 1.80377 0.00157 0.00149 -0.00140 -0.00013 1.80364 A47 2.02019 -0.00069 -0.00293 0.00514 0.00212 2.02231 A48 1.92819 -0.00140 -0.01422 -0.00224 -0.01636 1.91183 A49 1.90787 -0.00245 0.00057 0.00209 0.00256 1.91044 A50 1.86111 -0.00017 0.00478 0.00893 0.01362 1.87473 A51 1.91536 0.00184 0.00885 -0.00200 0.00692 1.92229 A52 1.75700 0.00228 0.00586 0.00913 0.01457 1.77158 A53 1.99642 0.00273 0.00027 -0.00823 -0.00797 1.98846 A54 2.01586 -0.00451 -0.02003 -0.00788 -0.02767 1.98820 A55 1.89917 0.00349 0.01185 0.00236 0.01408 1.91325 A56 1.95495 0.00035 -0.00900 -0.00124 -0.01027 1.94467 A57 1.88787 0.00101 0.02659 -0.00659 0.02018 1.90806 A58 1.83601 -0.00773 -0.01651 0.00145 -0.01489 1.82112 A59 1.92635 -0.00081 -0.01836 0.00394 -0.01462 1.91173 A60 1.95876 0.00356 0.00427 0.00058 0.00425 1.96301 A61 1.92740 -0.00180 -0.00879 0.00330 -0.00556 1.92184 A62 1.90796 0.00051 0.00589 -0.00470 0.00117 1.90913 A63 1.88932 -0.00040 0.00006 0.00427 0.00438 1.89370 A64 1.94428 0.00331 0.00850 0.00296 0.01163 1.95590 A65 1.86426 -0.00018 0.00293 -0.00368 -0.00090 1.86336 A66 1.92961 -0.00159 -0.00909 -0.00200 -0.01102 1.91859 A67 1.92709 -0.00176 -0.00869 -0.00270 -0.01137 1.91571 A68 1.91931 -0.00048 -0.00438 -0.00027 -0.00471 1.91460 A69 1.91348 0.00230 0.01282 -0.00261 0.01031 1.92379 A70 1.96827 0.00188 0.00186 0.00437 0.00633 1.97461 A71 1.81118 0.00227 0.00586 -0.00229 0.00332 1.81450 A72 1.92163 -0.00405 -0.00645 0.00326 -0.00310 1.91853 A73 1.93693 -0.00203 0.00034 -0.00738 -0.00711 1.92982 A74 1.89911 -0.00155 -0.00355 -0.00784 -0.01128 1.88783 A75 1.90543 0.00508 0.03553 -0.01065 0.02496 1.93039 A76 1.99127 0.00612 0.00987 0.00239 0.01234 2.00361 A77 1.78491 0.00003 -0.00711 0.01559 0.00810 1.79300 A78 1.94315 -0.00753 -0.03367 0.00851 -0.02504 1.91811 A79 1.88657 -0.00356 -0.00504 0.00268 -0.00252 1.88405 A80 1.87935 0.00781 0.03348 -0.01568 0.01829 1.89764 A81 1.86098 0.00030 0.02648 -0.00911 0.01757 1.87856 A82 2.05243 -0.00610 -0.02446 0.00226 -0.02265 2.02977 A83 1.82640 0.01111 0.01995 -0.00439 0.01477 1.84117 A84 1.94892 -0.00920 -0.04501 0.02311 -0.02217 1.92675 A85 1.88770 -0.00076 0.00330 0.00073 0.00379 1.89149 A86 1.87966 0.00101 0.00905 0.00651 0.01545 1.89511 A87 1.92414 0.00174 0.00235 -0.00920 -0.00674 1.91740 A88 1.90382 0.00230 0.00876 0.00123 0.00981 1.91363 A89 1.92710 -0.00052 -0.00837 0.00396 -0.00437 1.92273 A90 1.94001 -0.00366 -0.01404 -0.00301 -0.01701 1.92300 A91 1.89933 0.00036 0.00486 0.00029 0.00515 1.90448 A92 1.90660 -0.00225 -0.00142 -0.00110 -0.00255 1.90404 A93 1.91800 0.00186 0.00530 -0.00766 -0.00241 1.91559 A94 1.88706 0.00078 0.00503 0.00387 0.00889 1.89595 A95 1.92822 -0.00050 -0.00600 0.00540 -0.00058 1.92764 A96 1.92410 -0.00030 -0.00760 -0.00065 -0.00827 1.91583 A97 2.03427 -0.02515 -0.04814 0.00604 -0.04186 1.99241 A98 2.10881 -0.01063 -0.02292 0.00314 -0.01978 2.08903 A99 1.83362 -0.00381 -0.00956 0.00432 -0.00532 1.82830 A100 1.84833 0.00379 0.00514 -0.00294 0.00219 1.85051 A101 2.23834 -0.00213 -0.00403 0.00021 -0.00382 2.23452 A102 2.19631 -0.00166 -0.00113 0.00282 0.00169 2.19801 A103 2.07720 -0.00300 -0.00455 -0.00589 -0.01071 2.06650 A104 2.10878 0.00467 0.00613 0.00575 0.01165 2.12044 A105 2.09666 -0.00170 -0.00183 -0.00075 -0.00277 2.09389 A106 2.09004 0.00114 0.00354 0.00146 0.00501 2.09504 A107 2.08902 -0.00108 -0.00334 -0.00024 -0.00358 2.08544 A108 2.10408 -0.00006 -0.00019 -0.00123 -0.00142 2.10265 A109 2.08018 -0.00056 0.00149 -0.00143 0.00007 2.08025 A110 2.08199 -0.00641 -0.01686 0.00178 -0.01508 2.06691 A111 2.12091 0.00697 0.01540 -0.00039 0.01502 2.13592 A112 2.05277 -0.00439 -0.03817 0.00104 -0.03713 2.01563 A113 2.05950 -0.00743 -0.04587 0.00063 -0.04525 2.01425 A114 2.09369 0.00440 -0.01045 -0.01938 -0.02984 2.06385 A115 2.07063 -0.00312 -0.03351 -0.00684 -0.04034 2.03029 A116 1.89851 -0.00004 0.00230 0.01075 0.01256 1.91107 A117 1.92496 -0.00860 -0.02069 0.00255 -0.01799 1.90697 A118 1.84424 0.00594 0.01752 0.00501 0.02253 1.86677 A119 1.85641 0.00588 0.01756 0.00044 0.01800 1.87441 A120 1.85783 0.00447 0.01287 0.00032 0.01319 1.87102 A121 2.21844 -0.00364 -0.02036 -0.02315 -0.04351 2.17493 A122 2.19825 -0.00137 -0.01737 -0.01299 -0.03035 2.16789 A123 2.23775 -0.00371 -0.02049 -0.01401 -0.03450 2.20325 A124 2.30253 0.02172 0.00728 -0.00423 0.00305 2.30558 A125 1.88001 -0.00967 -0.04420 0.01114 -0.03777 1.84224 A126 1.90905 0.01903 0.06134 -0.01302 0.04897 1.95803 A127 1.88621 -0.01603 -0.05156 0.00671 -0.04902 1.83719 A128 1.92219 0.01385 0.05067 -0.00799 0.04335 1.96554 A129 1.87692 -0.01629 -0.05507 0.01603 -0.04324 1.83367 A130 1.98621 0.00715 0.03659 -0.01100 0.02672 2.01293 A131 1.93441 0.00878 0.03031 -0.00447 0.02598 1.96038 A132 1.85359 -0.00756 -0.02804 0.00101 -0.02917 1.82442 A133 1.89782 -0.01077 -0.03372 0.00890 -0.02668 1.87114 A134 1.94478 0.01767 0.05548 -0.00741 0.04827 1.99305 A135 1.99922 0.00273 0.01278 -0.00481 0.00861 2.00783 A136 1.82557 -0.01314 -0.04247 0.00804 -0.03615 1.78942 A137 1.93156 0.01430 0.05230 -0.01558 0.03711 1.96866 A138 1.91179 -0.00180 -0.01654 0.00023 -0.02028 1.89151 A139 1.81247 -0.02092 -0.06397 0.01094 -0.05543 1.75704 A140 1.98420 0.00390 0.03018 -0.00982 0.02048 2.00468 A141 1.96890 0.01726 0.04311 0.00215 0.04634 2.01525 A142 1.84532 -0.01628 -0.05436 0.01510 -0.04189 1.80343 D1 -3.13283 -0.00001 -0.00040 -0.00045 -0.00076 -3.13359 D2 0.01474 0.00011 0.00189 -0.01085 -0.00891 0.00583 D3 3.13770 -0.00032 -0.00648 0.00094 -0.00545 3.13225 D4 -0.00986 -0.00043 -0.00876 0.01136 0.00269 -0.00717 D5 -3.12877 0.00045 0.00972 -0.00158 0.00840 -3.12037 D6 0.00469 -0.00022 -0.00692 0.01043 0.00350 0.00819 D7 3.11957 -0.00022 -0.00409 -0.00332 -0.00726 3.11231 D8 -0.04285 -0.00027 -0.00556 0.00144 -0.00401 -0.04686 D9 -0.01383 0.00040 0.01276 -0.01548 -0.00268 -0.01651 D10 3.10693 0.00036 0.01129 -0.01072 0.00057 3.10750 D11 -0.01953 -0.00011 -0.00357 0.00636 0.00263 -0.01690 D12 3.12865 0.00039 0.00769 -0.00384 0.00380 3.13245 D13 3.12032 -0.00010 -0.00167 0.00221 0.00036 3.12069 D14 -0.01468 0.00039 0.00959 -0.00799 0.00154 -0.01315 D15 0.02384 -0.00027 -0.00302 -0.00596 -0.00909 0.01475 D16 -3.11562 -0.00061 -0.01145 0.00103 -0.01047 -3.12609 D17 -3.11551 -0.00029 -0.00551 -0.00062 -0.00620 -3.12172 D18 0.02821 -0.00063 -0.01393 0.00637 -0.00759 0.02062 D19 0.00621 -0.00003 -0.00161 -0.00131 -0.00293 0.00327 D20 -3.13750 -0.00003 0.00069 -0.00634 -0.00571 3.13998 D21 0.00054 0.00034 0.00448 0.00178 0.00624 0.00678 D22 3.13389 -0.00028 -0.00961 0.01455 0.00484 3.13873 D23 0.01668 -0.00056 -0.01331 0.01368 0.00047 0.01715 D24 -3.10473 -0.00051 -0.01184 0.00911 -0.00260 -3.10734 D25 -3.11772 -0.00013 -0.00095 0.00254 0.00150 -3.11622 D26 0.04405 -0.00008 0.00052 -0.00203 -0.00158 0.04248 D27 -0.01032 0.00023 0.00863 -0.00226 0.00638 -0.00395 D28 3.12921 0.00056 0.01671 -0.00899 0.00771 3.13692 D29 -3.01009 -0.00193 -0.02455 -0.02041 -0.04499 -3.05508 D30 0.14257 -0.00200 -0.02613 -0.01945 -0.04560 0.09696 D31 0.13365 -0.00227 -0.03304 -0.01338 -0.04639 0.08727 D32 -2.99688 -0.00235 -0.03461 -0.01242 -0.04700 -3.04388 D33 0.00376 0.00003 0.00074 -0.00070 -0.00012 0.00364 D34 3.13667 0.00001 0.00031 0.00709 0.00728 -3.13923 D35 -3.13329 0.00016 0.00293 -0.00818 -0.00536 -3.13865 D36 -0.00037 0.00014 0.00250 -0.00038 0.00204 0.00167 D37 -0.98595 0.00040 0.00626 0.00203 0.00807 -0.97788 D38 1.02463 -0.00008 -0.00023 0.00458 0.00445 1.02908 D39 -3.10522 -0.00019 -0.00056 0.00334 0.00263 -3.10259 D40 2.15113 0.00026 0.00408 0.00944 0.01327 2.16440 D41 -2.12147 -0.00021 -0.00242 0.01199 0.00965 -2.11182 D42 0.03186 -0.00032 -0.00275 0.01074 0.00783 0.03969 D43 3.07872 0.00058 0.00763 -0.00516 0.00230 3.08102 D44 -0.02765 0.00118 0.01709 0.02393 0.04092 0.01327 D45 -0.05397 0.00048 0.00773 -0.01319 -0.00535 -0.05932 D46 3.12285 0.00108 0.01719 0.01589 0.03327 -3.12707 D47 -0.03451 0.00007 0.00220 -0.00013 0.00202 -0.03250 D48 3.10211 -0.00014 -0.00389 0.00116 -0.00260 3.09951 D49 3.10282 0.00109 0.02485 -0.00674 0.01816 3.12098 D50 -0.04374 0.00088 0.01876 -0.00545 0.01354 -0.03020 D51 -3.06829 -0.00009 0.00351 0.00964 0.01305 -3.05524 D52 0.03833 -0.00056 -0.00574 -0.01911 -0.02466 0.01367 D53 0.07759 -0.00113 -0.01941 0.01628 -0.00309 0.07449 D54 -3.09898 -0.00160 -0.02866 -0.01246 -0.04081 -3.13978 D55 -2.71994 -0.00375 -0.05722 -0.04715 -0.10426 -2.82419 D56 0.40095 -0.00335 -0.05661 -0.04317 -0.09968 0.30127 D57 0.42673 -0.00355 -0.05101 -0.04846 -0.09957 0.32716 D58 -2.73557 -0.00314 -0.05039 -0.04448 -0.09499 -2.83055 D59 -2.12097 -0.00194 -0.01997 -0.00423 -0.02419 -2.14516 D60 2.11255 0.00106 -0.00218 -0.01037 -0.01252 2.10004 D61 -0.01100 -0.00012 -0.00712 -0.00796 -0.01506 -0.02606 D62 1.01565 -0.00222 -0.02608 -0.00297 -0.02913 0.98652 D63 -1.03402 0.00078 -0.00828 -0.00911 -0.01745 -1.05148 D64 3.12561 -0.00040 -0.01322 -0.00669 -0.01999 3.10561 D65 -3.13981 0.00001 -0.00014 0.00101 0.00089 -3.13892 D66 0.01784 -0.00016 -0.00280 0.00337 0.00058 0.01842 D67 0.02130 -0.00010 -0.00048 -0.00279 -0.00328 0.01802 D68 -3.10424 -0.00027 -0.00315 -0.00044 -0.00359 -3.10783 D69 -0.77617 0.00071 -0.01698 0.05985 0.04284 -0.73333 D70 -2.73102 0.00070 -0.02515 0.04503 0.01993 -2.71109 D71 1.37922 0.00319 -0.00475 0.05291 0.04816 1.42739 D72 1.34051 -0.00035 -0.01869 0.06610 0.04731 1.38783 D73 -0.61433 -0.00036 -0.02686 0.05128 0.02440 -0.58993 D74 -2.78727 0.00213 -0.00646 0.05916 0.05264 -2.73464 D75 -2.86265 -0.00129 -0.04414 0.08025 0.03636 -2.82628 D76 1.46569 -0.00129 -0.05230 0.06543 0.01345 1.47914 D77 -0.70725 0.00120 -0.03191 0.07331 0.04168 -0.66556 D78 -1.90323 -0.00124 0.03145 -0.01493 0.01653 -1.88669 D79 0.22046 0.00042 0.03868 -0.01661 0.02206 0.24253 D80 2.32926 0.00030 0.03439 -0.01967 0.01480 2.34406 D81 2.31397 -0.00142 0.02782 -0.02872 -0.00099 2.31298 D82 -1.84553 0.00024 0.03505 -0.03040 0.00454 -1.84099 D83 0.26327 0.00012 0.03076 -0.03346 -0.00272 0.26055 D84 0.24609 0.00475 0.07730 -0.03711 0.04020 0.28629 D85 2.36977 0.00641 0.08453 -0.03879 0.04573 2.41551 D86 -1.80461 0.00629 0.08024 -0.04185 0.03847 -1.76614 D87 0.88038 -0.00067 -0.03783 -0.02639 -0.06389 0.81649 D88 2.98490 0.00035 -0.02374 -0.03415 -0.05809 2.92681 D89 -1.32582 -0.00425 -0.06415 -0.01125 -0.07552 -1.40134 D90 0.35835 -0.00110 -0.01021 -0.01195 -0.02219 0.33616 D91 -1.73929 0.00097 0.00335 -0.01251 -0.00901 -1.74830 D92 2.42739 0.00177 0.01869 -0.01623 0.00228 2.42968 D93 2.39445 -0.00346 -0.02010 -0.00927 -0.02940 2.36505 D94 0.29681 -0.00139 -0.00654 -0.00983 -0.01621 0.28060 D95 -1.81969 -0.00059 0.00879 -0.01354 -0.00492 -1.82461 D96 -1.77854 -0.00449 -0.03848 -0.01013 -0.04864 -1.82718 D97 2.40700 -0.00242 -0.02492 -0.01069 -0.03545 2.37155 D98 0.29050 -0.00161 -0.00959 -0.01440 -0.02416 0.26634 D99 -2.77529 -0.00016 -0.00335 -0.00150 -0.00494 -2.78022 D100 -0.62040 -0.00075 -0.01427 -0.00070 -0.01502 -0.63542 D101 1.45868 -0.00325 -0.01744 0.00406 -0.01339 1.44529 D102 1.48962 0.00098 0.00415 -0.00275 0.00137 1.49099 D103 -2.63867 0.00039 -0.00678 -0.00196 -0.00871 -2.64739 D104 -0.55959 -0.00211 -0.00995 0.00280 -0.00709 -0.56668 D105 -0.68185 0.00160 0.01456 -0.00684 0.00766 -0.67419 D106 1.47303 0.00101 0.00363 -0.00604 -0.00242 1.47062 D107 -2.73107 -0.00149 0.00046 -0.00129 -0.00079 -2.73186 D108 -1.04925 -0.00213 -0.03644 -0.03882 -0.07545 -1.12471 D109 1.08580 -0.00095 -0.02411 -0.03785 -0.06183 1.02397 D110 3.12753 -0.00040 -0.03466 -0.03788 -0.07247 3.05506 D111 3.03261 -0.00181 -0.02687 -0.05669 -0.08352 2.94909 D112 0.87977 -0.00275 -0.02982 -0.04225 -0.07215 0.80762 D113 -1.22047 0.00319 0.01048 -0.06383 -0.05340 -1.27387 D114 -1.26003 -0.00362 -0.02226 -0.04761 -0.06966 -1.32969 D115 2.87031 -0.00456 -0.02521 -0.03317 -0.05829 2.81202 D116 0.77007 0.00139 0.01509 -0.05475 -0.03954 0.73053 D117 0.89957 -0.00111 -0.02879 -0.05568 -0.08437 0.81519 D118 -1.25328 -0.00205 -0.03175 -0.04124 -0.07300 -1.32628 D119 2.92967 0.00390 0.00855 -0.06283 -0.05425 2.87542 D120 0.94556 -0.00211 -0.03208 0.03321 0.00114 0.94670 D121 -1.20581 -0.00230 -0.03985 0.03800 -0.00179 -1.20761 D122 3.04937 -0.00407 -0.03295 0.03788 0.00485 3.05422 D123 2.30961 0.00005 -0.01925 0.02288 0.00347 2.31309 D124 0.17874 -0.00309 -0.04247 0.04000 -0.00275 0.17599 D125 -1.99508 0.00409 0.01779 0.01163 0.02945 -1.96563 D126 -1.91320 -0.00024 -0.01988 0.02594 0.00618 -1.90702 D127 2.23911 -0.00338 -0.04310 0.04306 -0.00005 2.23907 D128 0.06529 0.00380 0.01717 0.01469 0.03215 0.09744 D129 0.18198 -0.00412 -0.05039 0.03196 -0.01841 0.16357 D130 -1.94889 -0.00727 -0.07361 0.04908 -0.02463 -1.97352 D131 2.16047 -0.00009 -0.01334 0.02070 0.00756 2.16803 D132 -1.02238 0.00092 0.01924 0.02241 0.04143 -0.98094 D133 -3.09830 -0.00346 -0.00075 0.02125 0.02067 -3.07763 D134 1.14306 0.00449 0.02933 0.01651 0.04588 1.18893 D135 1.08581 0.00026 0.00177 -0.03034 -0.02867 1.05714 D136 3.13065 0.00116 0.01520 -0.02522 -0.00992 3.12074 D137 -1.02359 -0.00032 0.00147 -0.02138 -0.01988 -1.04348 D138 -1.04913 -0.00001 0.00323 -0.03324 -0.03020 -1.07933 D139 0.99572 0.00088 0.01666 -0.02812 -0.01145 0.98427 D140 3.12466 -0.00059 0.00294 -0.02428 -0.02141 3.10324 D141 -3.11920 -0.00088 -0.00000 -0.02923 -0.02927 3.13472 D142 -1.07435 0.00002 0.01343 -0.02411 -0.01051 -1.08486 D143 1.05459 -0.00146 -0.00030 -0.02027 -0.02048 1.03411 D144 -1.84253 0.00216 -0.01615 -0.00281 -0.01902 -1.86155 D145 0.23309 -0.00026 -0.02487 0.00133 -0.02376 0.20933 D146 2.35122 0.00273 -0.01798 0.00147 -0.01661 2.33462 D147 -3.02646 -0.00073 0.04179 -0.04763 -0.00586 -3.03232 D148 1.19233 -0.00035 0.03389 -0.04959 -0.01572 1.17661 D149 -0.91718 -0.00005 0.04266 -0.05822 -0.01555 -0.93273 D150 1.09753 0.00058 0.05507 -0.04706 0.00791 1.10544 D151 -0.96686 0.00096 0.04717 -0.04902 -0.00195 -0.96882 D152 -3.07638 0.00125 0.05594 -0.05765 -0.00178 -3.07816 D153 -0.91621 -0.00079 0.05078 -0.04895 0.00193 -0.91428 D154 -2.98060 -0.00041 0.04288 -0.05090 -0.00793 -2.98853 D155 1.19307 -0.00011 0.05165 -0.05954 -0.00776 1.18531 D156 -1.41170 0.00044 0.01498 0.01560 0.03056 -1.38114 D157 0.64696 0.00068 0.01393 0.01003 0.02398 0.67094 D158 2.75773 0.00215 0.01625 0.01552 0.03178 2.78951 D159 2.63207 0.00071 0.02893 0.02030 0.04940 2.68147 D160 -0.53423 0.00071 0.02723 0.02587 0.05324 -0.48099 D161 -1.47793 0.00124 0.03372 0.00625 0.04012 -1.43781 D162 1.63895 0.00125 0.03202 0.01183 0.04396 1.68292 D163 0.53129 0.00010 0.00807 0.03333 0.04114 0.57243 D164 -2.63501 0.00011 0.00637 0.03890 0.04498 -2.59004 D165 1.42066 0.00015 0.02220 0.02499 0.04761 1.46827 D166 -0.63208 0.00029 0.01037 0.03007 0.04052 -0.59156 D167 -2.76547 -0.00319 0.02045 0.01362 0.03376 -2.73171 D168 1.71275 0.00065 0.00510 -0.00172 0.00322 1.71597 D169 -1.39323 0.00129 0.01470 0.02779 0.04259 -1.35064 D170 -2.43587 -0.00200 0.00893 -0.00942 -0.00140 -2.43727 D171 0.74134 -0.00136 0.01853 0.02009 0.03798 0.77931 D172 -0.32454 0.00069 -0.02312 0.00593 -0.01651 -0.34105 D173 2.85267 0.00132 -0.01352 0.03544 0.02286 2.87553 D174 1.54841 -0.00156 -0.00495 -0.01817 -0.02262 1.52579 D175 -0.44815 -0.00264 -0.01859 -0.01538 -0.03431 -0.48246 D176 -2.68639 0.00304 0.02776 -0.03002 -0.00230 -2.68868 D177 1.09999 0.00028 0.00639 0.00226 0.00859 1.10858 D178 -0.98482 0.00044 0.00609 0.00470 0.01089 -0.97393 D179 -3.10017 0.00033 0.01025 0.00248 0.01270 -3.08747 D180 -1.16222 -0.00101 -0.00292 -0.00103 -0.00393 -1.16615 D181 0.93382 0.00032 0.00272 -0.00215 0.00054 0.93437 D182 3.01852 0.00078 0.00027 0.00566 0.00594 3.02447 D183 2.95666 0.01739 0.06314 -0.01579 0.04490 3.00156 D184 0.86754 -0.00440 -0.00712 -0.00532 -0.01269 0.85485 D185 -1.30344 -0.01493 -0.05881 0.01221 -0.04389 -1.34733 D186 -1.47968 -0.01967 -0.06684 0.00817 -0.05626 -1.53594 D187 0.60109 0.00544 0.01010 -0.00546 0.00489 0.60598 D188 2.77433 0.01232 0.05235 -0.01357 0.03613 2.81046 D189 -3.12418 0.00646 0.01715 -0.00297 0.01434 -3.10984 D190 1.04414 -0.01528 -0.04978 0.00793 -0.04091 1.00322 D191 -0.91181 0.00833 0.03087 -0.00581 0.02396 -0.88785 D192 1.01706 -0.00269 -0.00334 -0.02545 -0.02815 0.98891 D193 -1.18415 -0.01663 -0.06608 -0.00186 -0.06665 -1.25080 D194 3.13441 0.01284 0.03862 -0.02449 0.01221 -3.13657 D195 -3.09813 0.01275 0.04667 -0.02642 0.01736 -3.08077 D196 -1.07303 -0.01518 -0.06861 -0.00165 -0.06734 -1.14037 D197 1.06103 -0.00465 -0.01905 -0.00744 -0.02652 1.03451 D198 -2.96297 0.01055 0.03364 -0.01995 0.01258 -2.95039 D199 1.21202 -0.00549 -0.01706 -0.01091 -0.02832 1.18371 D200 -0.95724 -0.01055 -0.03812 -0.00596 -0.04263 -0.99987 D201 1.33171 0.01960 0.07560 0.00033 0.07474 1.40645 D202 -0.83913 -0.00065 -0.00109 0.02778 0.02643 -0.81270 D203 -3.00837 -0.01322 -0.03646 0.02042 -0.01459 -3.02296 D204 -1.39667 -0.00953 -0.03858 -0.00534 -0.04266 -1.43933 D205 0.77795 -0.00446 -0.01567 -0.00771 -0.02340 0.75455 D206 2.91203 0.01001 0.03177 -0.01417 0.01636 2.92839 D207 3.01378 -0.01276 -0.05095 0.00607 -0.04186 2.97192 D208 -1.17724 0.00045 -0.00400 -0.00473 -0.00882 -1.18607 D209 1.00153 0.00480 0.02387 -0.00501 0.01594 1.01747 Item Value Threshold Converged? Maximum Force 0.102524 0.002500 NO RMS Force 0.017898 0.001667 NO Maximum Displacement 0.684179 0.010000 NO RMS Displacement 0.136000 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.548306 2.726667 -2.337740 2 1 0 4.353149 1.870756 1.339344 3 1 0 -7.227071 -0.879937 -3.810858 4 1 0 -5.971940 -0.404331 -1.855352 5 1 0 -9.142369 1.616283 -0.114264 6 1 0 -9.219188 0.662283 -4.067079 7 1 0 -9.722376 -0.852639 -3.328284 8 1 0 4.091411 -2.608303 -0.662004 9 1 0 -6.842418 -1.252304 2.502036 10 1 0 5.268782 -0.894184 0.552782 11 1 0 -8.381981 0.189503 1.614795 12 1 0 2.700449 -0.637289 -2.242523 13 1 0 -4.566213 0.733583 2.067104 14 1 0 5.484457 0.645500 -2.079751 15 1 0 -6.338477 1.897059 0.279518 16 1 0 1.650729 -1.982637 -0.451003 17 1 0 2.531533 -1.056731 0.787662 18 1 0 -4.821059 -2.253408 1.461998 19 1 0 -4.102085 -1.581031 2.953534 20 1 0 9.423772 5.346257 1.301854 21 1 0 8.072683 4.863873 2.220427 22 1 0 -12.775305 1.231600 -2.690933 23 1 0 -11.674563 0.132828 -3.367821 24 1 0 4.119211 -2.704395 -2.868374 25 1 0 -7.085577 0.176968 4.324551 26 1 0 -8.233959 2.437180 1.900530 27 6 0 8.857560 2.818542 -1.535112 28 6 0 5.278476 2.147409 0.902497 29 6 0 7.134431 3.117821 0.511466 30 6 0 6.935509 2.209016 -0.531689 31 6 0 8.314740 3.887795 0.464131 32 6 0 -7.685552 -0.363599 -3.017591 33 6 0 -6.973728 -0.097373 -1.911498 34 6 0 -8.777920 1.039232 -0.914633 35 6 0 -9.602452 0.822347 -1.965342 36 6 0 -10.934050 1.355769 -1.908189 37 6 0 -9.110812 0.049297 -3.159291 38 6 0 4.316518 -1.693783 -1.222205 39 6 0 -6.452451 -0.224653 2.534386 40 6 0 5.434350 -0.893410 -0.532857 41 6 0 -7.409682 0.683959 1.724217 42 6 0 3.153744 -0.670897 -1.244760 43 6 0 -5.139540 -0.146593 1.746845 44 6 0 5.149733 0.532837 -1.041702 45 6 0 -6.701152 0.859476 0.345054 46 6 0 2.078517 -1.000999 -0.209944 47 6 0 -4.281318 -1.397855 1.888049 48 7 0 7.769612 2.035567 -1.568970 49 7 0 9.156125 3.716703 -0.574453 50 7 0 6.090400 3.067128 1.394057 51 7 0 5.748464 1.583124 -0.260690 52 7 0 -7.500577 0.571015 -0.828763 53 7 0 8.627438 4.779661 1.413310 54 7 0 -11.865860 0.859805 -2.734052 55 8 0 8.743328 -2.703428 -0.826697 56 8 0 7.378482 -2.557539 1.193587 57 8 0 -1.061514 1.049276 0.144685 58 8 0 -2.153842 -3.321750 0.239134 59 8 0 -11.269077 2.245007 -1.117370 60 8 0 6.551349 -3.889540 -0.756774 61 8 0 0.223607 0.262204 2.121939 62 8 0 -1.494171 -2.667757 2.562325 63 8 0 3.728813 0.617622 -0.960731 64 8 0 -5.559466 0.004608 0.391550 65 8 0 4.746432 -2.042620 -2.530812 66 8 0 -6.223247 0.160904 3.875151 67 8 0 -7.583970 1.918140 2.406199 68 8 0 6.710340 -1.348031 -0.820893 69 8 0 1.079617 -0.032222 -0.229773 70 8 0 -3.077040 -1.220307 1.216500 71 8 0 -0.783933 -1.400062 0.473564 72 15 0 7.292944 -2.690542 -0.333642 73 15 0 -0.124425 -0.011052 0.728591 74 15 0 -1.876062 -2.181802 1.233201 75 1 0 8.858469 -2.897988 -1.737132 76 1 0 7.447494 -3.365297 1.664479 77 1 0 -1.358960 0.941113 -0.738161 78 1 0 -2.808182 -3.943122 0.491670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1047618 0.0154532 0.0149194 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6925.9031228310 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.51865991 A.U. after 13 cycles Convg = 0.6344D-08 -V/T = 2.0067 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064170488 RMS 0.010839010 Step number 4 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00230 0.00318 0.00394 0.00843 Eigenvalues --- 0.00942 0.01210 0.01251 0.01309 0.01319 Eigenvalues --- 0.01334 0.01384 0.01821 0.01860 0.01963 Eigenvalues --- 0.02068 0.02101 0.02173 0.02229 0.02230 Eigenvalues --- 0.02263 0.02306 0.02332 0.02354 0.02387 Eigenvalues --- 0.02395 0.02416 0.02439 0.02528 0.02559 Eigenvalues --- 0.02597 0.02599 0.02706 0.02824 0.02886 Eigenvalues --- 0.02895 0.03066 0.03081 0.03209 0.03209 Eigenvalues --- 0.03638 0.03666 0.04243 0.04321 0.04814 Eigenvalues --- 0.04934 0.04943 0.05001 0.05039 0.05184 Eigenvalues --- 0.05190 0.05198 0.05289 0.05292 0.05316 Eigenvalues --- 0.05353 0.05375 0.05421 0.05451 0.05485 Eigenvalues --- 0.05497 0.05511 0.05521 0.05551 0.05885 Eigenvalues --- 0.05932 0.05968 0.06016 0.06153 0.06188 Eigenvalues --- 0.06297 0.06729 0.07081 0.07530 0.07873 Eigenvalues --- 0.08501 0.08567 0.09864 0.10225 0.10386 Eigenvalues --- 0.11347 0.11592 0.11638 0.13043 0.13405 Eigenvalues --- 0.13883 0.13895 0.13925 0.14207 0.14387 Eigenvalues --- 0.14859 0.14877 0.14926 0.15254 0.15309 Eigenvalues --- 0.15431 0.15466 0.15663 0.15955 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16014 0.16431 0.16584 Eigenvalues --- 0.16958 0.18327 0.19509 0.19713 0.20170 Eigenvalues --- 0.21510 0.21702 0.21944 0.21973 0.22041 Eigenvalues --- 0.22076 0.22080 0.22179 0.22241 0.23339 Eigenvalues --- 0.23437 0.23467 0.23623 0.24407 0.24930 Eigenvalues --- 0.24993 0.24998 0.24999 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25020 0.25036 Eigenvalues --- 0.25439 0.25573 0.25782 0.27361 0.27498 Eigenvalues --- 0.27556 0.28045 0.28127 0.28226 0.33754 Eigenvalues --- 0.33924 0.34051 0.34063 0.34088 0.34100 Eigenvalues --- 0.34226 0.34232 0.34282 0.34291 0.34316 Eigenvalues --- 0.34349 0.34450 0.34495 0.34646 0.37056 Eigenvalues --- 0.37503 0.37796 0.38364 0.39311 0.39805 Eigenvalues --- 0.40133 0.40516 0.41178 0.41307 0.41424 Eigenvalues --- 0.43234 0.44033 0.44313 0.48395 0.48504 Eigenvalues --- 0.48982 0.49405 0.50196 0.50427 0.50572 Eigenvalues --- 0.50999 0.51260 0.51457 0.51496 0.51846 Eigenvalues --- 0.53087 0.53321 0.54448 0.55252 0.55540 Eigenvalues --- 0.55723 0.56427 0.57152 0.57558 0.58751 Eigenvalues --- 0.60850 0.61115 0.61145 0.62285 0.64786 Eigenvalues --- 0.70735 0.72425 0.76701 0.76815 0.77037 Eigenvalues --- 0.80232 0.90647 0.93233 0.94222 0.94751 Eigenvalues --- 0.95808 0.97762 0.99272 0.99496 0.99532 Eigenvalues --- 1.00039 1.01023 1.016501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.840 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.52192 -1.52192 Cosine: 0.840 > 0.500 Length: 1.190 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.15191946 RMS(Int)= 0.00371530 Iteration 2 RMS(Cart)= 0.01194419 RMS(Int)= 0.00061187 Iteration 3 RMS(Cart)= 0.00004268 RMS(Int)= 0.00061169 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.00861 0.01718 0.03300 -0.00188 0.03112 2.03973 R2 2.00311 0.01555 0.02794 -0.00181 0.02612 2.02924 R3 1.98743 0.02523 0.04149 -0.00099 0.04049 2.02792 R4 1.98282 0.02506 0.03845 -0.00031 0.03814 2.02096 R5 1.98772 0.02524 0.04007 -0.00119 0.03888 2.02660 R6 2.08005 0.00266 0.00440 -0.00032 0.00408 2.08413 R7 2.08389 0.00356 0.00737 -0.00129 0.00608 2.08997 R8 2.07082 0.00047 0.00027 0.00006 0.00034 2.07116 R9 2.07800 0.00131 0.00447 -0.00019 0.00428 2.08228 R10 2.07528 -0.00013 -0.00153 0.00018 -0.00135 2.07394 R11 2.07167 0.00134 0.00098 0.00025 0.00123 2.07290 R12 2.07193 0.00054 0.00128 -0.00062 0.00067 2.07260 R13 2.07524 0.00046 0.00136 0.00010 0.00146 2.07670 R14 2.07206 -0.00010 -0.00158 0.00195 0.00037 2.07242 R15 2.08076 0.00172 0.00307 0.00011 0.00318 2.08395 R16 2.07416 0.00071 -0.00041 -0.00053 -0.00094 2.07322 R17 2.07315 0.00033 0.00011 -0.00076 -0.00065 2.07250 R18 2.07424 0.00128 0.00128 -0.00016 0.00112 2.07535 R19 2.07090 0.00026 0.00061 -0.00201 -0.00140 2.06950 R20 1.85886 0.02411 0.03170 -0.00193 0.02977 1.88863 R21 1.85759 0.02461 0.03200 -0.00184 0.03016 1.88775 R22 1.85846 0.02452 0.03330 -0.00194 0.03136 1.88982 R23 1.85805 0.02510 0.03149 -0.00203 0.02945 1.88750 R24 1.83731 -0.00353 -0.00598 0.00050 -0.00548 1.83183 R25 1.83783 -0.00250 -0.00544 0.00139 -0.00405 1.83378 R26 1.83954 -0.00262 -0.00426 0.00030 -0.00396 1.83558 R27 2.53380 -0.00704 -0.00970 0.00369 -0.00588 2.52792 R28 2.54847 -0.00372 -0.01022 0.00204 -0.00811 2.54036 R29 2.49754 -0.00899 -0.02121 0.00275 -0.01846 2.47908 R30 2.59953 0.01095 0.01734 -0.00007 0.01727 2.61680 R31 2.64134 0.00087 -0.00074 -0.00034 -0.00115 2.64019 R32 2.66460 0.00106 0.00141 -0.00030 0.00099 2.66559 R33 2.58522 0.01284 0.02127 -0.00050 0.02076 2.60599 R34 2.53658 -0.00714 -0.00675 0.00209 -0.00461 2.53197 R35 2.58710 0.00910 0.02226 -0.00200 0.02027 2.60737 R36 2.54648 -0.00524 -0.00517 0.00227 -0.00295 2.54353 R37 2.53121 0.01446 0.02109 -0.00280 0.01829 2.54949 R38 2.53605 0.00071 -0.00360 -0.00038 -0.00398 2.53206 R39 2.81685 0.01506 0.02843 -0.00149 0.02685 2.84370 R40 2.60250 0.01854 0.03243 -0.00051 0.03201 2.63450 R41 2.55699 -0.00005 -0.00365 0.00120 -0.00244 2.55455 R42 2.57600 0.01002 0.01804 -0.00328 0.01484 2.59084 R43 2.71290 0.02921 0.05308 0.00131 0.05439 2.76729 R44 2.84392 0.01185 0.02181 -0.00450 0.01722 2.86114 R45 2.53273 0.03139 0.03656 0.00017 0.03674 2.56946 R46 2.33623 0.00888 -0.00036 -0.00297 -0.00333 2.33289 R47 2.90634 0.00045 -0.00236 0.00737 0.00500 2.91134 R48 2.92685 -0.00006 0.00412 -0.00223 0.00161 2.92846 R49 2.68512 -0.00150 -0.00843 0.00213 -0.00630 2.67882 R50 2.92648 0.00084 0.01398 -0.00095 0.01307 2.93955 R51 2.89693 -0.00011 -0.00231 0.00481 0.00243 2.89936 R52 2.67170 -0.00385 -0.01532 0.00088 -0.01445 2.65725 R53 2.91172 -0.00189 -0.00413 -0.00400 -0.00799 2.90372 R54 2.61698 0.02020 0.03185 0.00703 0.03888 2.65586 R55 2.94877 -0.00112 0.00270 0.00184 0.00468 2.95345 R56 2.68492 -0.00170 -0.01085 0.00163 -0.00922 2.67571 R57 2.88821 -0.00326 -0.01484 0.00180 -0.01304 2.87517 R58 2.71993 0.00027 0.00150 -0.00139 0.00004 2.71997 R59 2.87967 -0.00531 -0.01955 0.00177 -0.01778 2.86189 R60 2.69644 0.00145 0.00237 -0.00150 0.00069 2.69712 R61 2.71987 0.00090 0.00433 -0.00086 0.00347 2.72334 R62 2.69428 -0.00336 -0.00743 -0.00031 -0.00749 2.68678 R63 2.73856 0.00487 0.01532 -0.00367 0.01165 2.75021 R64 2.69669 -0.00469 -0.01381 -0.00275 -0.01650 2.68019 R65 2.62986 0.02665 0.04643 0.00492 0.05135 2.68121 R66 2.62719 0.02805 0.04932 0.00286 0.05218 2.67936 R67 2.89497 0.06121 0.06736 0.00663 0.07400 2.96897 R68 1.77272 0.03324 0.03907 -0.00050 0.03857 1.81130 R69 2.90147 0.05996 0.06934 0.00670 0.07604 2.97752 R70 1.77169 0.03342 0.03933 -0.00019 0.03914 1.81082 R71 2.89281 0.05771 0.06270 0.00468 0.06738 2.96019 R72 1.77231 0.03513 0.03669 0.00107 0.03776 1.81007 R73 2.90601 0.06249 0.06986 0.00772 0.07758 2.98359 R74 1.77074 0.03299 0.03836 -0.00010 0.03827 1.80901 R75 2.78156 0.01858 0.01104 -0.00228 0.00877 2.79033 R76 2.76263 0.01173 0.00808 -0.00110 0.00697 2.76960 R77 2.76996 0.01430 0.00935 -0.00115 0.00820 2.77816 R78 2.91482 0.05024 0.05896 0.00947 0.06843 2.98325 R79 2.90835 0.05389 0.06160 0.00497 0.06657 2.97492 R80 2.90742 0.05237 0.06342 0.00575 0.06917 2.97659 R81 2.94539 0.06417 0.07353 0.00804 0.08158 3.02697 R82 2.91589 0.06060 0.06732 0.00511 0.07243 2.98831 A1 2.04626 -0.00737 -0.01724 0.00130 -0.01607 2.03019 A2 2.03935 -0.00763 -0.02668 0.00550 -0.02131 2.01804 A3 2.19757 0.01500 0.04394 -0.00675 0.03729 2.23486 A4 2.17077 0.00135 0.01823 -0.00366 0.01444 2.18521 A5 2.14084 -0.00334 -0.02431 0.00086 -0.02355 2.11729 A6 1.97150 0.00198 0.00604 0.00250 0.00835 1.97985 A7 2.03658 -0.00457 -0.01402 0.00218 -0.01203 2.02455 A8 1.92707 0.00587 0.01336 -0.00071 0.01269 1.93976 A9 2.31953 -0.00130 0.00065 -0.00148 -0.00070 2.31883 A10 2.18012 0.00971 0.03013 -0.00390 0.02621 2.20632 A11 1.84723 -0.00707 -0.01612 0.00350 -0.01265 1.83457 A12 2.25581 -0.00265 -0.01402 0.00034 -0.01365 2.24217 A13 2.07054 -0.00016 0.00494 -0.00034 0.00440 2.07494 A14 2.13556 -0.00017 -0.00545 0.00257 -0.00279 2.13278 A15 2.07709 0.00033 0.00052 -0.00223 -0.00162 2.07547 A16 2.08040 -0.00336 -0.01499 0.00119 -0.01379 2.06661 A17 2.07273 -0.00177 -0.00724 0.00097 -0.00626 2.06647 A18 2.13006 0.00513 0.02224 -0.00216 0.02002 2.15008 A19 2.08574 0.00795 0.04359 -0.00105 0.04245 2.12819 A20 2.05461 -0.00554 -0.04025 0.00290 -0.03743 2.01718 A21 2.14284 -0.00242 -0.00331 -0.00185 -0.00505 2.13779 A22 2.05744 0.00131 0.00561 -0.00328 0.00222 2.05966 A23 2.05462 -0.00053 -0.00632 0.00420 -0.00224 2.05238 A24 2.17106 -0.00079 0.00066 -0.00085 -0.00011 2.17095 A25 2.06547 -0.00990 -0.04012 0.00313 -0.03697 2.02850 A26 2.09361 0.00645 0.02306 -0.00243 0.02058 2.11420 A27 2.12406 0.00345 0.01703 -0.00065 0.01640 2.14046 A28 2.07470 -0.01208 -0.03712 -0.00051 -0.03764 2.03706 A29 2.14610 -0.00216 0.00772 -0.00101 0.00671 2.15282 A30 2.06227 0.01424 0.02947 0.00148 0.03095 2.09322 A31 1.84886 -0.00320 -0.01834 0.00467 -0.01387 1.83499 A32 1.90371 0.00328 0.01806 -0.00418 0.01403 1.91775 A33 1.91354 0.00212 0.01078 -0.00072 0.01049 1.92403 A34 1.89471 0.00358 0.01598 -0.00023 0.01565 1.91036 A35 1.93964 0.00154 0.00604 -0.00343 0.00263 1.94228 A36 1.95976 -0.00703 -0.03160 0.00389 -0.02764 1.93212 A37 1.93315 0.00039 0.01564 -0.00523 0.01086 1.94401 A38 1.98710 -0.00023 -0.00336 -0.00390 -0.00684 1.98026 A39 1.90506 0.00236 0.01792 0.01457 0.03248 1.93754 A40 1.78083 -0.00150 0.00214 -0.01771 -0.01688 1.76395 A41 1.89721 -0.00153 -0.03976 0.02498 -0.01475 1.88246 A42 1.95614 0.00015 0.00423 -0.01320 -0.00940 1.94673 A43 1.88991 -0.00036 -0.00376 -0.00315 -0.00691 1.88300 A44 1.91367 -0.00149 -0.00518 0.00262 -0.00225 1.91142 A45 1.91798 0.00196 0.02212 0.00005 0.02207 1.94004 A46 1.80364 0.00065 -0.00013 -0.00051 -0.00118 1.80245 A47 2.02231 -0.00072 0.00223 -0.00408 -0.00178 2.02053 A48 1.91183 -0.00025 -0.01721 0.00536 -0.01180 1.90002 A49 1.91044 -0.00084 0.00270 0.01639 0.01912 1.92956 A50 1.87473 0.00044 0.01432 -0.00013 0.01417 1.88890 A51 1.92229 0.00029 0.00728 -0.00937 -0.00236 1.91992 A52 1.77158 0.00022 0.01532 -0.02575 -0.01154 1.76004 A53 1.98846 0.00300 -0.00838 0.02286 0.01423 2.00269 A54 1.98820 -0.00322 -0.02909 -0.00475 -0.03317 1.95503 A55 1.91325 0.00194 0.01481 -0.00668 0.00816 1.92141 A56 1.94467 0.00012 -0.01080 -0.00467 -0.01559 1.92908 A57 1.90806 0.00055 0.02122 0.00059 0.02188 1.92994 A58 1.82112 -0.00470 -0.01566 -0.00010 -0.01613 1.80498 A59 1.91173 -0.00061 -0.01537 -0.00006 -0.01543 1.89631 A60 1.96301 0.00254 0.00447 0.01049 0.01480 1.97781 A61 1.92184 -0.00139 -0.00585 -0.00726 -0.01313 1.90871 A62 1.90913 0.00059 0.00123 0.00520 0.00625 1.91538 A63 1.89370 -0.00039 0.00460 -0.00504 -0.00020 1.89350 A64 1.95590 0.00186 0.01222 0.00258 0.01533 1.97123 A65 1.86336 0.00021 -0.00095 -0.00202 -0.00389 1.85946 A66 1.91859 -0.00096 -0.01159 0.00613 -0.00514 1.91345 A67 1.91571 -0.00124 -0.01196 -0.00289 -0.01493 1.90079 A68 1.91460 -0.00005 -0.00496 0.00444 -0.00055 1.91404 A69 1.92379 0.00131 0.01085 -0.00476 0.00615 1.92994 A70 1.97461 0.00123 0.00666 0.00260 0.00957 1.98417 A71 1.81450 0.00158 0.00349 0.00282 0.00597 1.82047 A72 1.91853 -0.00274 -0.00326 -0.00265 -0.00581 1.91272 A73 1.92982 -0.00105 -0.00747 0.00310 -0.00455 1.92527 A74 1.88783 -0.00080 -0.01187 0.00004 -0.01179 1.87604 A75 1.93039 0.00306 0.02625 0.00532 0.03171 1.96209 A76 2.00361 0.00291 0.01298 -0.00468 0.00878 2.01239 A77 1.79300 0.00054 0.00852 -0.00874 -0.00086 1.79214 A78 1.91811 -0.00452 -0.02633 0.00519 -0.02093 1.89717 A79 1.88405 -0.00230 -0.00265 0.00103 -0.00168 1.88237 A80 1.89764 0.00485 0.01923 0.00269 0.02216 1.91980 A81 1.87856 0.00033 0.01848 0.00631 0.02508 1.90364 A82 2.02977 -0.00363 -0.02382 -0.00195 -0.02589 2.00389 A83 1.84117 0.00698 0.01553 0.00087 0.01507 1.85624 A84 1.92675 -0.00600 -0.02331 -0.00816 -0.03158 1.89516 A85 1.89149 -0.00047 0.00398 0.00206 0.00559 1.89708 A86 1.89511 0.00049 0.01624 -0.00054 0.01545 1.91056 A87 1.91740 0.00129 -0.00709 0.00206 -0.00485 1.91255 A88 1.91363 0.00171 0.01032 0.00416 0.01417 1.92780 A89 1.92273 -0.00044 -0.00459 -0.00368 -0.00817 1.91456 A90 1.92300 -0.00253 -0.01789 -0.00390 -0.02173 1.90127 A91 1.90448 0.00008 0.00541 0.00090 0.00622 1.91070 A92 1.90404 -0.00082 -0.00269 0.00876 0.00599 1.91003 A93 1.91559 0.00131 -0.00253 0.00405 0.00150 1.91708 A94 1.89595 0.00067 0.00935 0.00024 0.00950 1.90545 A95 1.92764 -0.00041 -0.00061 -0.00756 -0.00811 1.91953 A96 1.91583 -0.00084 -0.00870 -0.00619 -0.01491 1.90093 A97 1.99241 -0.01401 -0.04402 0.00599 -0.03780 1.95461 A98 2.08903 -0.00597 -0.02080 0.00276 -0.01806 2.07098 A99 1.82830 -0.00267 -0.00560 -0.00190 -0.00758 1.82072 A100 1.85051 0.00189 0.00230 -0.00296 -0.00071 1.84981 A101 2.23452 -0.00072 -0.00402 0.00388 -0.00012 2.23440 A102 2.19801 -0.00118 0.00178 -0.00105 0.00074 2.19875 A103 2.06650 -0.00132 -0.01126 0.00256 -0.00931 2.05719 A104 2.12044 0.00239 0.01226 -0.00291 0.00833 2.12876 A105 2.09389 -0.00111 -0.00291 -0.00123 -0.00505 2.08884 A106 2.09504 0.00068 0.00526 0.00018 0.00545 2.10049 A107 2.08544 -0.00063 -0.00376 0.00008 -0.00368 2.08176 A108 2.10265 -0.00005 -0.00150 -0.00025 -0.00175 2.10090 A109 2.08025 -0.00051 0.00007 -0.00196 -0.00190 2.07835 A110 2.06691 -0.00348 -0.01586 0.00338 -0.01248 2.05443 A111 2.13592 0.00400 0.01579 -0.00154 0.01425 2.15017 A112 2.01563 -0.00296 -0.03905 -0.00517 -0.04422 1.97141 A113 2.01425 -0.00454 -0.04758 -0.00278 -0.05037 1.96388 A114 2.06385 0.00165 -0.03138 -0.01203 -0.04341 2.02044 A115 2.03029 -0.00266 -0.04242 -0.01034 -0.05277 1.97752 A116 1.91107 -0.00015 0.01321 -0.00910 0.00279 1.91386 A117 1.90697 -0.00551 -0.01892 -0.00600 -0.02542 1.88155 A118 1.86677 0.00334 0.02369 -0.00155 0.02214 1.88891 A119 1.87441 0.00354 0.01893 0.00081 0.01974 1.89415 A120 1.87102 0.00302 0.01387 0.00419 0.01806 1.88908 A121 2.17493 -0.00177 -0.04576 0.00123 -0.04453 2.13040 A122 2.16789 -0.00206 -0.03192 -0.00986 -0.04178 2.12611 A123 2.20325 -0.00437 -0.03628 -0.01631 -0.05260 2.15065 A124 2.30558 0.01193 0.00321 -0.00771 -0.00450 2.30108 A125 1.84224 -0.00596 -0.03972 0.00465 -0.03900 1.80323 A126 1.95803 0.01109 0.05150 -0.00253 0.04948 2.00751 A127 1.83719 -0.00994 -0.05155 0.00468 -0.05023 1.78696 A128 1.96554 0.00696 0.04559 -0.01373 0.03236 1.99789 A129 1.83367 -0.01016 -0.04547 0.00241 -0.04659 1.78709 A130 2.01293 0.00508 0.02810 0.00579 0.03483 2.04776 A131 1.96038 0.00511 0.02732 -0.00131 0.02604 1.98643 A132 1.82442 -0.00458 -0.03067 0.00342 -0.02924 1.79518 A133 1.87114 -0.00682 -0.02806 -0.00082 -0.03063 1.84050 A134 1.99305 0.01057 0.05076 0.00154 0.05242 2.04547 A135 2.00783 0.00139 0.00905 -0.00419 0.00548 2.01331 A136 1.78942 -0.00790 -0.03802 0.00216 -0.03745 1.75197 A137 1.96866 0.00816 0.03902 -0.00319 0.03624 2.00490 A138 1.89151 -0.00076 -0.02133 0.01032 -0.01423 1.87727 A139 1.75704 -0.01219 -0.05829 0.00651 -0.05368 1.70336 A140 2.00468 0.00181 0.02154 -0.00597 0.01576 2.02044 A141 2.01525 0.01000 0.04873 -0.00534 0.04417 2.05942 A142 1.80343 -0.01015 -0.04405 0.00012 -0.04601 1.75742 D1 -3.13359 -0.00015 -0.00080 -0.01229 -0.01305 3.13654 D2 0.00583 0.00024 -0.00937 0.01454 0.00520 0.01102 D3 3.13225 0.00004 -0.00574 0.01638 0.01068 -3.14025 D4 -0.00717 -0.00035 0.00283 -0.01035 -0.00746 -0.01464 D5 -3.12037 0.00030 0.00883 0.00195 0.01137 -3.10900 D6 0.00819 -0.00045 0.00368 -0.02271 -0.01906 -0.01087 D7 3.11231 -0.00010 -0.00764 0.00310 -0.00419 3.10812 D8 -0.04686 -0.00021 -0.00422 -0.00505 -0.00899 -0.05585 D9 -0.01651 0.00060 -0.00281 0.02732 0.02460 0.00810 D10 3.10750 0.00048 0.00060 0.01916 0.01981 3.12731 D11 -0.01690 -0.00006 0.00276 0.00246 0.00514 -0.01176 D12 3.13245 0.00032 0.00399 0.00907 0.01302 -3.13771 D13 3.12069 -0.00009 0.00038 -0.00003 0.00026 3.12094 D14 -0.01315 0.00030 0.00161 0.00658 0.00813 -0.00501 D15 0.01475 -0.00012 -0.00956 0.00262 -0.00694 0.00781 D16 -3.12609 -0.00036 -0.01101 -0.00084 -0.01185 -3.13794 D17 -3.12172 -0.00011 -0.00652 0.00580 -0.00076 -3.12247 D18 0.02062 -0.00035 -0.00798 0.00233 -0.00566 0.01496 D19 0.00327 0.00011 -0.00308 0.00946 0.00639 0.00967 D20 3.13998 0.00008 -0.00600 0.00644 0.00038 3.14036 D21 0.00678 0.00003 0.00656 -0.01038 -0.00387 0.00291 D22 3.13873 -0.00044 0.00509 -0.01859 -0.01351 3.12522 D23 0.01715 -0.00058 0.00050 -0.01936 -0.01868 -0.00152 D24 -3.10734 -0.00048 -0.00273 -0.01150 -0.01400 -3.12133 D25 -3.11622 -0.00025 0.00158 -0.01234 -0.01082 -3.12704 D26 0.04248 -0.00014 -0.00166 -0.00447 -0.00614 0.03633 D27 -0.00395 0.00018 0.00671 0.00096 0.00770 0.00375 D28 3.13692 0.00041 0.00810 0.00431 0.01244 -3.13383 D29 -3.05508 -0.00128 -0.04731 -0.00833 -0.05566 -3.11073 D30 0.09696 -0.00135 -0.04796 -0.00977 -0.05774 0.03922 D31 0.08727 -0.00152 -0.04878 -0.01181 -0.06057 0.02670 D32 -3.04388 -0.00159 -0.04942 -0.01325 -0.06265 -3.10653 D33 0.00364 -0.00003 -0.00013 -0.00209 -0.00255 0.00108 D34 -3.13923 0.00001 0.00766 0.00043 0.00789 -3.13135 D35 -3.13865 0.00001 -0.00564 -0.00455 -0.01050 3.13403 D36 0.00167 0.00005 0.00214 -0.00204 -0.00007 0.00160 D37 -0.97788 0.00024 0.00849 0.00745 0.01567 -0.96221 D38 1.02908 0.00012 0.00468 0.01063 0.01539 1.04447 D39 -3.10259 -0.00009 0.00276 0.00871 0.01112 -3.09147 D40 2.16440 0.00019 0.01396 0.00990 0.02363 2.18803 D41 -2.11182 0.00007 0.01015 0.01308 0.02335 -2.08848 D42 0.03969 -0.00014 0.00823 0.01116 0.01908 0.05877 D43 3.08102 0.00026 0.00242 -0.00617 -0.00421 3.07680 D44 0.01327 0.00092 0.04303 0.01854 0.06134 0.07461 D45 -0.05932 0.00021 -0.00563 -0.00864 -0.01409 -0.07341 D46 -3.12707 0.00087 0.03498 0.01606 0.05146 -3.07560 D47 -0.03250 0.00011 0.00212 0.00285 0.00513 -0.02737 D48 3.09951 0.00006 -0.00274 0.00818 0.00577 3.10528 D49 3.12098 0.00062 0.01909 -0.00435 0.01499 3.13597 D50 -0.03020 0.00058 0.01423 0.00098 0.01563 -0.01457 D51 -3.05524 -0.00007 0.01372 0.00207 0.01571 -3.03952 D52 0.01367 -0.00057 -0.02594 -0.02232 -0.04769 -0.03402 D53 0.07449 -0.00057 -0.00325 0.00922 0.00592 0.08041 D54 -3.13978 -0.00107 -0.04291 -0.01517 -0.05749 3.08591 D55 -2.82419 -0.00270 -0.10964 -0.03604 -0.14557 -2.96976 D56 0.30127 -0.00251 -0.10482 -0.03857 -0.14331 0.15796 D57 0.32716 -0.00266 -0.10470 -0.04146 -0.14624 0.18093 D58 -2.83055 -0.00248 -0.09989 -0.04399 -0.14398 -2.97453 D59 -2.14516 -0.00113 -0.02544 -0.00734 -0.03279 -2.17795 D60 2.10004 0.00057 -0.01316 -0.01059 -0.02377 2.07627 D61 -0.02606 -0.00018 -0.01583 -0.01056 -0.02631 -0.05237 D62 0.98652 -0.00125 -0.03063 -0.00181 -0.03240 0.95411 D63 -1.05148 0.00045 -0.01835 -0.00505 -0.02338 -1.07486 D64 3.10561 -0.00030 -0.02102 -0.00503 -0.02592 3.07969 D65 -3.13892 -0.00006 0.00093 -0.00420 -0.00325 3.14102 D66 0.01842 -0.00001 0.00061 0.00413 0.00474 0.02316 D67 0.01802 -0.00010 -0.00345 -0.00177 -0.00523 0.01279 D68 -3.10783 -0.00005 -0.00378 0.00656 0.00277 -3.10507 D69 -0.73333 0.00053 0.04505 -0.07807 -0.03312 -0.76645 D70 -2.71109 0.00024 0.02096 -0.07189 -0.05073 -2.76182 D71 1.42739 0.00243 0.05065 -0.06121 -0.01030 1.41709 D72 1.38783 -0.00041 0.04975 -0.09536 -0.04570 1.34213 D73 -0.58993 -0.00070 0.02566 -0.08918 -0.06331 -0.65324 D74 -2.73464 0.00149 0.05535 -0.07850 -0.02288 -2.75752 D75 -2.82628 -0.00164 0.03824 -0.10861 -0.07042 -2.89671 D76 1.47914 -0.00193 0.01414 -0.10242 -0.08803 1.39111 D77 -0.66556 0.00025 0.04384 -0.09175 -0.04760 -0.71317 D78 -1.88669 -0.00091 0.01739 0.05198 0.06928 -1.81742 D79 0.24253 0.00013 0.02320 0.05526 0.07840 0.32092 D80 2.34406 0.00018 0.01556 0.06299 0.07854 2.42261 D81 2.31298 -0.00033 -0.00104 0.07129 0.07004 2.38302 D82 -1.84099 0.00071 0.00478 0.07456 0.07916 -1.76183 D83 0.26055 0.00076 -0.00286 0.08229 0.07931 0.33986 D84 0.28629 0.00222 0.04228 0.05782 0.10006 0.38635 D85 2.41551 0.00326 0.04809 0.06110 0.10918 2.52468 D86 -1.76614 0.00330 0.04045 0.06883 0.10933 -1.65682 D87 0.81649 -0.00112 -0.06719 -0.06559 -0.13265 0.68383 D88 2.92681 -0.00015 -0.06108 -0.04801 -0.10874 2.81807 D89 -1.40134 -0.00275 -0.07942 -0.06193 -0.14182 -1.54317 D90 0.33616 -0.00083 -0.02334 -0.03368 -0.05707 0.27909 D91 -1.74830 0.00068 -0.00947 -0.02485 -0.03396 -1.78225 D92 2.42968 0.00066 0.00240 -0.03710 -0.03479 2.39489 D93 2.36505 -0.00236 -0.03091 -0.03229 -0.06311 2.30195 D94 0.28060 -0.00085 -0.01704 -0.02347 -0.04000 0.24060 D95 -1.82461 -0.00088 -0.00517 -0.03571 -0.04083 -1.86544 D96 -1.82718 -0.00262 -0.05115 -0.02825 -0.07949 -1.90666 D97 2.37155 -0.00111 -0.03728 -0.01942 -0.05638 2.31517 D98 0.26634 -0.00113 -0.02541 -0.03167 -0.05721 0.20913 D99 -2.78022 -0.00033 -0.00519 0.00138 -0.00393 -2.78415 D100 -0.63542 -0.00045 -0.01579 0.00683 -0.00904 -0.64446 D101 1.44529 -0.00212 -0.01408 0.00676 -0.00719 1.43810 D102 1.49099 0.00040 0.00144 0.00412 0.00553 1.49652 D103 -2.64739 0.00028 -0.00916 0.00956 0.00042 -2.64697 D104 -0.56668 -0.00139 -0.00746 0.00950 0.00226 -0.56442 D105 -0.67419 0.00100 0.00806 0.00642 0.01443 -0.65976 D106 1.47062 0.00088 -0.00254 0.01187 0.00931 1.47993 D107 -2.73186 -0.00079 -0.00083 0.01181 0.01116 -2.72070 D108 -1.12471 -0.00162 -0.07935 -0.05956 -0.13905 -1.26376 D109 1.02397 -0.00104 -0.06502 -0.06678 -0.13153 0.89244 D110 3.05506 -0.00085 -0.07620 -0.06619 -0.14252 2.91254 D111 2.94909 -0.00151 -0.08783 0.06106 -0.02661 2.92247 D112 0.80762 -0.00178 -0.07587 0.06204 -0.01384 0.79378 D113 -1.27387 0.00186 -0.05615 0.06389 0.00770 -1.26617 D114 -1.32969 -0.00218 -0.07326 0.06790 -0.00523 -1.33492 D115 2.81202 -0.00245 -0.06130 0.06888 0.00755 2.81957 D116 0.73053 0.00119 -0.04158 0.07073 0.02909 0.75962 D117 0.81519 -0.00010 -0.08873 0.07618 -0.01225 0.80294 D118 -1.32628 -0.00037 -0.07677 0.07716 0.00052 -1.32575 D119 2.87542 0.00327 -0.05705 0.07900 0.02207 2.89748 D120 0.94670 -0.00155 0.00120 -0.04125 -0.04018 0.90652 D121 -1.20761 -0.00286 -0.00189 -0.07232 -0.07446 -1.28206 D122 3.05422 -0.00298 0.00510 -0.05158 -0.04611 3.00811 D123 2.31309 0.00011 0.00365 0.03052 0.03412 2.34721 D124 0.17599 -0.00191 -0.00289 0.02752 0.02437 0.20036 D125 -1.96563 0.00283 0.03097 0.03864 0.06973 -1.89590 D126 -1.90702 -0.00027 0.00650 0.02021 0.02704 -1.87998 D127 2.23907 -0.00230 -0.00005 0.01721 0.01729 2.25636 D128 0.09744 0.00245 0.03381 0.02833 0.06265 0.16009 D129 0.16357 -0.00257 -0.01936 0.02550 0.00620 0.16977 D130 -1.97352 -0.00459 -0.02591 0.02250 -0.00355 -1.97707 D131 2.16803 0.00015 0.00795 0.03361 0.04182 2.20985 D132 -0.98094 0.00062 0.04357 0.02942 0.07275 -0.90819 D133 -3.07763 -0.00171 0.02173 0.03728 0.05890 -3.01874 D134 1.18893 0.00297 0.04825 0.03125 0.07985 1.26878 D135 1.05714 0.00010 -0.03015 0.05668 0.02634 1.08348 D136 3.12074 0.00080 -0.01043 0.06124 0.05099 -3.11146 D137 -1.04348 -0.00026 -0.02091 0.05685 0.03596 -1.00751 D138 -1.07933 0.00020 -0.03176 0.06052 0.02820 -1.05113 D139 0.98427 0.00090 -0.01204 0.06508 0.05285 1.03712 D140 3.10324 -0.00015 -0.02252 0.06069 0.03782 3.14107 D141 3.13472 -0.00060 -0.03078 0.05739 0.02678 -3.12168 D142 -1.08486 0.00010 -0.01105 0.06195 0.05143 -1.03343 D143 1.03411 -0.00096 -0.02154 0.05755 0.03640 1.07052 D144 -1.86155 0.00117 -0.02000 -0.02969 -0.04971 -1.91126 D145 0.20933 -0.00056 -0.02499 -0.04200 -0.06734 0.14199 D146 2.33462 0.00125 -0.01746 -0.03657 -0.05416 2.28046 D147 -3.03232 -0.00030 -0.00616 0.06058 0.05442 -2.97790 D148 1.17661 -0.00031 -0.01653 0.05432 0.03772 1.21432 D149 -0.93273 0.00029 -0.01635 0.06718 0.05083 -0.88191 D150 1.10544 0.00049 0.00831 0.05920 0.06747 1.17290 D151 -0.96882 0.00047 -0.00205 0.05294 0.05076 -0.91806 D152 -3.07816 0.00107 -0.00188 0.06580 0.06387 -3.01429 D153 -0.91428 -0.00046 0.00203 0.05583 0.05798 -0.85629 D154 -2.98853 -0.00047 -0.00834 0.04957 0.04128 -2.94725 D155 1.18531 0.00013 -0.00816 0.06243 0.05439 1.23970 D156 -1.38114 0.00043 0.03214 0.01221 0.04420 -1.33694 D157 0.67094 0.00046 0.02521 0.00813 0.03296 0.70390 D158 2.78951 0.00142 0.03342 0.01147 0.04471 2.83422 D159 2.68147 0.00082 0.05195 0.03845 0.09064 2.77211 D160 -0.48099 0.00072 0.05599 0.02877 0.08493 -0.39606 D161 -1.43781 0.00089 0.04219 0.03922 0.08167 -1.35614 D162 1.68292 0.00078 0.04623 0.02954 0.07596 1.75887 D163 0.57243 0.00029 0.04326 0.02883 0.07169 0.64412 D164 -2.59004 0.00018 0.04730 0.01914 0.06598 -2.52406 D165 1.46827 0.00020 0.05007 -0.01833 0.03235 1.50062 D166 -0.59156 -0.00027 0.04261 -0.01958 0.02334 -0.56822 D167 -2.73171 -0.00174 0.03551 -0.01165 0.02386 -2.70785 D168 1.71597 0.00040 0.00339 0.00929 0.01248 1.72844 D169 -1.35064 0.00108 0.04479 0.03422 0.07935 -1.27129 D170 -2.43727 -0.00136 -0.00147 0.01141 0.00917 -2.42810 D171 0.77931 -0.00068 0.03993 0.03634 0.07604 0.85535 D172 -0.34105 0.00057 -0.01736 0.00475 -0.01245 -0.35350 D173 2.87553 0.00125 0.02404 0.02968 0.05442 2.92995 D174 1.52579 -0.00092 -0.02378 -0.01845 -0.04177 1.48402 D175 -0.48246 -0.00180 -0.03608 -0.02292 -0.05934 -0.54180 D176 -2.68868 0.00175 -0.00242 -0.01605 -0.01843 -2.70711 D177 1.10858 0.00029 0.00903 0.00435 0.01325 1.12183 D178 -0.97393 0.00033 0.01145 0.00280 0.01440 -0.95953 D179 -3.08747 0.00013 0.01335 0.00254 0.01587 -3.07160 D180 -1.16615 -0.00042 -0.00414 0.00535 0.00125 -1.16490 D181 0.93437 0.00026 0.00057 0.00427 0.00478 0.93914 D182 3.02447 0.00030 0.00625 -0.00410 0.00218 3.02665 D183 3.00156 0.00910 0.04722 -0.01164 0.03324 3.03480 D184 0.85485 -0.00212 -0.01335 0.00372 -0.00989 0.84496 D185 -1.34733 -0.00855 -0.04616 -0.00522 -0.04878 -1.39611 D186 -1.53594 -0.01098 -0.05917 0.00063 -0.05636 -1.59230 D187 0.60598 0.00290 0.00514 -0.00759 -0.00226 0.60372 D188 2.81046 0.00649 0.03799 -0.00738 0.02825 2.83871 D189 -3.10984 0.00412 0.01508 0.00263 0.01788 -3.09196 D190 1.00322 -0.00886 -0.04302 -0.00080 -0.04285 0.96038 D191 -0.88785 0.00437 0.02520 -0.00431 0.01975 -0.86810 D192 0.98891 -0.00227 -0.02961 -0.02619 -0.05538 0.93353 D193 -1.25080 -0.01022 -0.07009 -0.02413 -0.09301 -1.34381 D194 -3.13657 0.00615 0.01284 -0.03010 -0.01889 3.12773 D195 -3.08077 0.00593 0.01826 -0.03044 -0.01488 -3.09565 D196 -1.14037 -0.00863 -0.07081 -0.02247 -0.09055 -1.23093 D197 1.03451 -0.00409 -0.02788 -0.03451 -0.06242 0.97209 D198 -2.95039 0.00544 0.01323 -0.02000 -0.00788 -2.95827 D199 1.18371 -0.00408 -0.02978 -0.02171 -0.05188 1.13182 D200 -0.99987 -0.00646 -0.04483 -0.01892 -0.06224 -1.06211 D201 1.40645 0.01182 0.07859 0.02275 0.10022 1.50666 D202 -0.81270 0.00010 0.02779 0.02302 0.05072 -0.76199 D203 -3.02296 -0.00615 -0.01535 0.03357 0.01945 -3.00351 D204 -1.43933 -0.00541 -0.04486 -0.00718 -0.05084 -1.49017 D205 0.75455 -0.00313 -0.02461 -0.01256 -0.03720 0.71734 D206 2.92839 0.00525 0.01721 -0.01155 0.00448 2.93288 D207 2.97192 -0.00670 -0.04402 -0.00396 -0.04525 2.92668 D208 -1.18607 0.00019 -0.00928 -0.00621 -0.01555 -1.20161 D209 1.01747 0.00118 0.01676 -0.01721 -0.00312 1.01435 Item Value Threshold Converged? Maximum Force 0.064170 0.002500 NO RMS Force 0.010839 0.001667 NO Maximum Displacement 0.716497 0.010000 NO RMS Displacement 0.154040 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.516269 2.930873 -2.267854 2 1 0 4.315588 1.728893 1.316562 3 1 0 -7.496303 -0.985335 -3.764577 4 1 0 -6.131651 -0.586866 -1.810585 5 1 0 -9.140733 1.651003 0.023109 6 1 0 -9.442869 0.667535 -3.963270 7 1 0 -10.005227 -0.797879 -3.180439 8 1 0 4.138291 -2.650136 -0.843320 9 1 0 -6.770082 -1.325858 2.566080 10 1 0 5.235867 -0.932878 0.513589 11 1 0 -8.343852 0.088992 1.693297 12 1 0 2.757247 -0.660343 -2.341198 13 1 0 -4.520322 0.634234 1.949667 14 1 0 5.622364 0.616226 -2.093738 15 1 0 -6.335624 1.803416 0.307605 16 1 0 1.725629 -1.998222 -0.503222 17 1 0 2.585796 -1.007210 0.703321 18 1 0 -4.785828 -2.347086 1.348963 19 1 0 -4.030247 -1.690974 2.834221 20 1 0 9.227554 5.486106 1.410538 21 1 0 7.812871 4.975004 2.272571 22 1 0 -12.833045 1.684630 -2.539830 23 1 0 -11.796699 0.570350 -3.347974 24 1 0 4.365489 -2.655445 -3.045693 25 1 0 -6.854437 0.296165 4.342131 26 1 0 -8.234886 2.330089 2.065496 27 6 0 8.790697 2.977497 -1.470085 28 6 0 5.247290 2.075527 0.910510 29 6 0 7.044804 3.149684 0.546157 30 6 0 6.921515 2.252311 -0.517560 31 6 0 8.179418 3.987347 0.520104 32 6 0 -7.906424 -0.430910 -2.942370 33 6 0 -7.134790 -0.220522 -1.867346 34 6 0 -8.836296 1.035029 -0.800295 35 6 0 -9.698919 0.878982 -1.829334 36 6 0 -10.994012 1.549221 -1.695383 37 6 0 -9.323852 0.063201 -3.048422 38 6 0 4.382291 -1.704803 -1.341361 39 6 0 -6.368527 -0.299797 2.554722 40 6 0 5.454329 -0.919574 -0.561846 41 6 0 -7.377284 0.599566 1.784485 42 6 0 3.212223 -0.688718 -1.343650 43 6 0 -5.111366 -0.251066 1.676561 44 6 0 5.207316 0.503990 -1.084856 45 6 0 -6.712670 0.769645 0.380204 46 6 0 2.148996 -1.006170 -0.302662 47 6 0 -4.248712 -1.491519 1.779801 48 7 0 7.763281 2.124754 -1.552153 49 7 0 9.044253 3.878890 -0.505543 50 7 0 5.987114 3.030049 1.422913 51 7 0 5.752363 1.561953 -0.272150 52 7 0 -7.584809 0.477633 -0.747691 53 7 0 8.424069 4.896606 1.486311 54 7 0 -11.942741 1.235842 -2.617606 55 8 0 8.836164 -2.669584 -0.663753 56 8 0 7.434649 -2.367696 1.345250 57 8 0 -1.058152 1.035326 -0.008559 58 8 0 -2.101248 -3.353452 -0.054570 59 8 0 -11.252311 2.352781 -0.794496 60 8 0 6.601451 -3.932146 -0.511799 61 8 0 0.221422 0.245924 2.039691 62 8 0 -1.490900 -2.853040 2.391583 63 8 0 3.788939 0.600939 -1.068141 64 8 0 -5.614687 -0.127506 0.346726 65 8 0 4.876310 -1.932633 -2.650383 66 8 0 -6.034088 0.128686 3.851577 67 8 0 -7.523575 1.820230 2.486921 68 8 0 6.775103 -1.342643 -0.789395 69 8 0 1.124245 -0.027751 -0.378034 70 8 0 -3.042144 -1.272817 1.067983 71 8 0 -0.735870 -1.443434 0.320965 72 15 0 7.337238 -2.692144 -0.193538 73 15 0 -0.084862 -0.012891 0.630002 74 15 0 -1.837244 -2.287289 1.079610 75 1 0 8.946158 -2.944764 -1.575286 76 1 0 7.507199 -3.157492 1.883018 77 1 0 -1.310849 0.869189 -0.917412 78 1 0 -2.753972 -4.010433 0.187767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1042848 0.0154358 0.0148242 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6895.6874051677 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.57731480 A.U. after 13 cycles Convg = 0.5461D-08 -V/T = 2.0072 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028986374 RMS 0.004358453 Step number 5 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00231 0.00315 0.00429 0.00829 Eigenvalues --- 0.00969 0.01196 0.01250 0.01288 0.01318 Eigenvalues --- 0.01331 0.01390 0.01821 0.01843 0.01962 Eigenvalues --- 0.02071 0.02099 0.02175 0.02229 0.02232 Eigenvalues --- 0.02262 0.02306 0.02326 0.02357 0.02386 Eigenvalues --- 0.02391 0.02407 0.02443 0.02528 0.02560 Eigenvalues --- 0.02597 0.02600 0.02713 0.02828 0.02886 Eigenvalues --- 0.02895 0.03065 0.03081 0.03209 0.03210 Eigenvalues --- 0.03725 0.03735 0.04240 0.04262 0.04912 Eigenvalues --- 0.04955 0.05032 0.05081 0.05095 0.05154 Eigenvalues --- 0.05262 0.05291 0.05307 0.05312 0.05351 Eigenvalues --- 0.05380 0.05418 0.05436 0.05470 0.05493 Eigenvalues --- 0.05497 0.05504 0.05521 0.05551 0.05812 Eigenvalues --- 0.05870 0.05908 0.05968 0.06129 0.06189 Eigenvalues --- 0.06224 0.06997 0.07113 0.07612 0.07899 Eigenvalues --- 0.08447 0.08466 0.09649 0.10023 0.10216 Eigenvalues --- 0.11185 0.11554 0.11604 0.12818 0.13273 Eigenvalues --- 0.13517 0.13830 0.13844 0.14083 0.14157 Eigenvalues --- 0.14401 0.14493 0.14746 0.15328 0.15435 Eigenvalues --- 0.15587 0.15989 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16012 Eigenvalues --- 0.16018 0.16116 0.16401 0.16551 0.16852 Eigenvalues --- 0.17240 0.18204 0.19441 0.19653 0.20011 Eigenvalues --- 0.21126 0.21450 0.21663 0.21813 0.21935 Eigenvalues --- 0.22019 0.22024 0.22072 0.22147 0.23282 Eigenvalues --- 0.23409 0.23431 0.23611 0.24181 0.24754 Eigenvalues --- 0.24988 0.24995 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25006 0.25020 0.25047 Eigenvalues --- 0.25383 0.25484 0.25946 0.27314 0.27474 Eigenvalues --- 0.27496 0.28065 0.28147 0.28235 0.33753 Eigenvalues --- 0.33924 0.34051 0.34062 0.34087 0.34100 Eigenvalues --- 0.34226 0.34232 0.34282 0.34291 0.34316 Eigenvalues --- 0.34349 0.34450 0.34496 0.34662 0.37057 Eigenvalues --- 0.37452 0.37765 0.38399 0.39201 0.39790 Eigenvalues --- 0.40132 0.40498 0.41173 0.41300 0.41419 Eigenvalues --- 0.43241 0.44038 0.44310 0.48394 0.48417 Eigenvalues --- 0.48760 0.49396 0.49804 0.50366 0.50578 Eigenvalues --- 0.50983 0.51262 0.51457 0.51499 0.51861 Eigenvalues --- 0.53028 0.53276 0.53762 0.55188 0.55493 Eigenvalues --- 0.55717 0.56368 0.56973 0.57519 0.58642 Eigenvalues --- 0.60851 0.61114 0.61143 0.62359 0.64773 Eigenvalues --- 0.67886 0.72052 0.76701 0.76815 0.77017 Eigenvalues --- 0.80319 0.90598 0.93238 0.94222 0.94745 Eigenvalues --- 0.95756 0.97754 0.99273 0.99497 0.99535 Eigenvalues --- 1.00040 1.01013 1.016711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.845 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.62426 -0.62426 Cosine: 0.845 > 0.500 Length: 1.183 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.19516093 RMS(Int)= 0.00472557 Iteration 2 RMS(Cart)= 0.01523671 RMS(Int)= 0.00036546 Iteration 3 RMS(Cart)= 0.00006819 RMS(Int)= 0.00036450 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03973 0.00576 0.01943 0.00057 0.01999 2.05973 R2 2.02924 0.00517 0.01631 0.00029 0.01660 2.04584 R3 2.02792 0.00889 0.02528 0.00204 0.02732 2.05524 R4 2.02096 0.00843 0.02381 0.00061 0.02442 2.04538 R5 2.02660 0.00882 0.02427 0.00175 0.02602 2.05262 R6 2.08413 0.00101 0.00255 0.00051 0.00306 2.08719 R7 2.08997 0.00085 0.00379 -0.00158 0.00222 2.09219 R8 2.07116 -0.00007 0.00021 -0.00099 -0.00078 2.07038 R9 2.08228 0.00033 0.00267 -0.00041 0.00226 2.08454 R10 2.07394 -0.00036 -0.00084 -0.00160 -0.00244 2.07149 R11 2.07290 0.00039 0.00077 -0.00022 0.00055 2.07344 R12 2.07260 0.00006 0.00042 -0.00057 -0.00016 2.07244 R13 2.07670 0.00001 0.00091 -0.00065 0.00026 2.07696 R14 2.07242 -0.00037 0.00023 -0.00153 -0.00130 2.07112 R15 2.08395 0.00067 0.00199 0.00056 0.00255 2.08649 R16 2.07322 0.00015 -0.00059 -0.00058 -0.00116 2.07205 R17 2.07250 -0.00015 -0.00040 -0.00131 -0.00171 2.07079 R18 2.07535 0.00008 0.00070 -0.00175 -0.00105 2.07430 R19 2.06950 0.00012 -0.00087 0.00005 -0.00082 2.06868 R20 1.88863 0.00807 0.01858 0.00040 0.01898 1.90761 R21 1.88775 0.00827 0.01883 0.00047 0.01930 1.90705 R22 1.88982 0.00832 0.01958 0.00077 0.02035 1.91017 R23 1.88750 0.00832 0.01839 0.00013 0.01852 1.90602 R24 1.83183 -0.00099 -0.00342 0.00040 -0.00303 1.82881 R25 1.83378 -0.00049 -0.00253 0.00094 -0.00159 1.83219 R26 1.83558 -0.00079 -0.00247 0.00012 -0.00235 1.83323 R27 2.52792 -0.00180 -0.00367 0.00148 -0.00209 2.52583 R28 2.54036 -0.00078 -0.00506 0.00128 -0.00371 2.53665 R29 2.47908 -0.00160 -0.01152 0.00356 -0.00797 2.47111 R30 2.61680 0.00321 0.01078 -0.00078 0.00999 2.62679 R31 2.64019 0.00036 -0.00072 -0.00018 -0.00096 2.63924 R32 2.66559 0.00046 0.00062 0.00021 0.00074 2.66633 R33 2.60599 0.00432 0.01296 0.00091 0.01389 2.61987 R34 2.53197 -0.00235 -0.00288 -0.00032 -0.00319 2.52878 R35 2.60737 0.00270 0.01265 -0.00059 0.01206 2.61943 R36 2.54353 -0.00126 -0.00184 0.00130 -0.00056 2.54297 R37 2.54949 0.00430 0.01142 -0.00076 0.01066 2.56015 R38 2.53206 0.00057 -0.00249 0.00084 -0.00165 2.53041 R39 2.84370 0.00515 0.01676 0.00100 0.01761 2.86132 R40 2.63450 0.00665 0.01998 0.00220 0.02233 2.65683 R41 2.55455 0.00030 -0.00152 0.00060 -0.00090 2.55365 R42 2.59084 0.00264 0.00926 -0.00161 0.00780 2.59864 R43 2.76729 0.01141 0.03396 0.00617 0.04013 2.80742 R44 2.86114 0.00382 0.01075 -0.00079 0.00983 2.87097 R45 2.56946 0.01112 0.02293 0.00205 0.02499 2.59445 R46 2.33289 0.00270 -0.00208 -0.00084 -0.00292 2.32997 R47 2.91134 -0.00139 0.00312 -0.00638 -0.00349 2.90786 R48 2.92846 0.00088 0.00101 0.00403 0.00500 2.93346 R49 2.67882 -0.00065 -0.00393 -0.00073 -0.00467 2.67415 R50 2.93955 0.00100 0.00816 0.00467 0.01268 2.95223 R51 2.89936 0.00019 0.00152 0.00302 0.00477 2.90412 R52 2.65725 -0.00112 -0.00902 0.00037 -0.00865 2.64860 R53 2.90372 0.00017 -0.00499 0.00758 0.00253 2.90625 R54 2.65586 0.00748 0.02427 0.00315 0.02742 2.68328 R55 2.95345 -0.00053 0.00292 -0.00327 -0.00063 2.95282 R56 2.67571 -0.00030 -0.00575 0.00088 -0.00487 2.67083 R57 2.87517 -0.00068 -0.00814 0.00183 -0.00630 2.86886 R58 2.71997 0.00123 0.00003 0.00212 0.00235 2.72232 R59 2.86189 -0.00109 -0.01110 0.00330 -0.00780 2.85409 R60 2.69712 0.00110 0.00043 0.00361 0.00422 2.70134 R61 2.72334 0.00025 0.00217 -0.00021 0.00196 2.72530 R62 2.68678 0.00005 -0.00468 0.00360 -0.00091 2.68587 R63 2.75021 0.00226 0.00727 0.00271 0.00998 2.76020 R64 2.68019 -0.00075 -0.01030 0.00159 -0.00867 2.67153 R65 2.68121 0.01143 0.03206 0.00841 0.04047 2.72168 R66 2.67936 0.01246 0.03257 0.00984 0.04241 2.72177 R67 2.96897 0.02670 0.04619 0.01310 0.05929 3.02826 R68 1.81130 0.01222 0.02408 0.00305 0.02713 1.83843 R69 2.97752 0.02612 0.04747 0.01301 0.06048 3.03800 R70 1.81082 0.01224 0.02443 0.00298 0.02741 1.83824 R71 2.96019 0.02437 0.04206 0.01119 0.05325 3.01344 R72 1.81007 0.01307 0.02357 0.00350 0.02708 1.83715 R73 2.98359 0.02758 0.04843 0.01410 0.06254 3.04613 R74 1.80901 0.01237 0.02389 0.00355 0.02744 1.83645 R75 2.79033 0.00721 0.00547 0.00238 0.00785 2.79817 R76 2.76960 0.00402 0.00435 0.00064 0.00499 2.77459 R77 2.77816 0.00525 0.00512 0.00140 0.00651 2.78467 R78 2.98325 0.01993 0.04272 0.00824 0.05096 3.03421 R79 2.97492 0.02261 0.04156 0.01058 0.05214 3.02706 R80 2.97659 0.02267 0.04318 0.01164 0.05482 3.03140 R81 3.02697 0.02899 0.05092 0.01631 0.06723 3.09420 R82 2.98831 0.02629 0.04521 0.01291 0.05812 3.04643 A1 2.03019 -0.00229 -0.01003 0.00092 -0.00964 2.02055 A2 2.01804 -0.00207 -0.01331 0.00374 -0.01009 2.00795 A3 2.23486 0.00436 0.02328 -0.00379 0.01918 2.25404 A4 2.18521 0.00015 0.00902 -0.00281 0.00608 2.19129 A5 2.11729 -0.00050 -0.01470 0.00544 -0.00938 2.10791 A6 1.97985 0.00037 0.00522 -0.00081 0.00403 1.98388 A7 2.02455 -0.00101 -0.00751 0.00272 -0.00491 2.01964 A8 1.93976 0.00165 0.00792 -0.00196 0.00592 1.94568 A9 2.31883 -0.00064 -0.00044 -0.00072 -0.00101 2.31782 A10 2.20632 0.00261 0.01636 -0.00371 0.01263 2.21895 A11 1.83457 -0.00188 -0.00790 0.00237 -0.00567 1.82890 A12 2.24217 -0.00072 -0.00852 0.00161 -0.00685 2.23532 A13 2.07494 -0.00027 0.00275 -0.00113 0.00150 2.07644 A14 2.13278 0.00015 -0.00174 0.00112 -0.00057 2.13220 A15 2.07547 0.00012 -0.00101 0.00004 -0.00092 2.07454 A16 2.06661 -0.00095 -0.00861 0.00114 -0.00745 2.05916 A17 2.06647 -0.00060 -0.00391 -0.00081 -0.00470 2.06176 A18 2.15008 0.00155 0.01250 -0.00031 0.01213 2.16221 A19 2.12819 0.00236 0.02650 -0.00281 0.02355 2.15174 A20 2.01718 -0.00126 -0.02337 0.00441 -0.01909 1.99809 A21 2.13779 -0.00110 -0.00315 -0.00156 -0.00447 2.13332 A22 2.05966 0.00011 0.00139 -0.00237 -0.00111 2.05855 A23 2.05238 -0.00036 -0.00140 -0.00108 -0.00261 2.04977 A24 2.17095 0.00026 -0.00007 0.00366 0.00381 2.17476 A25 2.02850 -0.00246 -0.02308 0.00504 -0.01803 2.01047 A26 2.11420 0.00155 0.01285 -0.00392 0.00889 2.12308 A27 2.14046 0.00091 0.01024 -0.00108 0.00917 2.14963 A28 2.03706 -0.00351 -0.02349 0.00329 -0.02025 2.01681 A29 2.15282 -0.00116 0.00419 -0.00162 0.00253 2.15534 A30 2.09322 0.00467 0.01932 -0.00148 0.01780 2.11102 A31 1.83499 -0.00089 -0.00866 0.00290 -0.00586 1.82912 A32 1.91775 0.00079 0.00876 -0.00383 0.00508 1.92283 A33 1.92403 0.00067 0.00655 0.00016 0.00692 1.93094 A34 1.91036 0.00113 0.00977 0.00095 0.01067 1.92103 A35 1.94228 0.00026 0.00164 -0.00239 -0.00068 1.94159 A36 1.93212 -0.00187 -0.01726 0.00215 -0.01525 1.91687 A37 1.94401 0.00041 0.00678 -0.00195 0.00526 1.94927 A38 1.98026 0.00024 -0.00427 -0.00002 -0.00382 1.97644 A39 1.93754 0.00012 0.02027 -0.01966 0.00041 1.93795 A40 1.76395 -0.00053 -0.01054 0.01849 0.00661 1.77056 A41 1.88246 -0.00090 -0.00921 -0.00436 -0.01344 1.86902 A42 1.94673 0.00055 -0.00587 0.01074 0.00492 1.95166 A43 1.88300 0.00008 -0.00431 0.00343 -0.00067 1.88232 A44 1.91142 -0.00045 -0.00140 0.00052 -0.00042 1.91100 A45 1.94004 0.00050 0.01378 -0.00454 0.00902 1.94906 A46 1.80245 0.00017 -0.00074 0.00435 0.00242 1.80487 A47 2.02053 -0.00048 -0.00111 -0.00491 -0.00563 2.01490 A48 1.90002 0.00012 -0.00737 0.00198 -0.00515 1.89488 A49 1.92956 -0.00129 0.01194 -0.02520 -0.01333 1.91623 A50 1.88890 -0.00009 0.00885 0.00764 0.01680 1.90570 A51 1.91992 0.00092 -0.00148 0.00610 0.00422 1.92414 A52 1.76004 0.00149 -0.00720 0.03270 0.02406 1.78410 A53 2.00269 -0.00001 0.00888 -0.01609 -0.00690 1.99579 A54 1.95503 -0.00106 -0.02070 -0.00286 -0.02277 1.93226 A55 1.92141 0.00074 0.00509 0.00193 0.00742 1.92883 A56 1.92908 -0.00042 -0.00973 -0.00600 -0.01557 1.91351 A57 1.92994 0.00013 0.01366 -0.00558 0.00784 1.93778 A58 1.80498 -0.00093 -0.01007 0.00603 -0.00563 1.79936 A59 1.89631 -0.00050 -0.00963 0.00222 -0.00691 1.88940 A60 1.97781 0.00093 0.00924 0.00241 0.01222 1.99003 A61 1.90871 -0.00007 -0.00820 0.00721 -0.00101 1.90771 A62 1.91538 -0.00031 0.00390 -0.01305 -0.00930 1.90608 A63 1.89350 0.00006 -0.00013 0.00401 0.00408 1.89758 A64 1.97123 0.00056 0.00957 -0.00511 0.00494 1.97617 A65 1.85946 0.00007 -0.00243 0.00995 0.00671 1.86618 A66 1.91345 -0.00031 -0.00321 -0.00195 -0.00496 1.90849 A67 1.90079 -0.00020 -0.00932 -0.00051 -0.01001 1.89077 A68 1.91404 -0.00025 -0.00035 -0.00268 -0.00308 1.91097 A69 1.92994 0.00032 0.00384 -0.00280 0.00109 1.93103 A70 1.98417 0.00043 0.00597 0.00012 0.00657 1.99074 A71 1.82047 -0.00002 0.00373 0.00018 0.00342 1.82389 A72 1.91272 -0.00026 -0.00362 0.00571 0.00224 1.91496 A73 1.92527 -0.00057 -0.00284 -0.00961 -0.01239 1.91288 A74 1.87604 -0.00054 -0.00736 -0.00609 -0.01357 1.86247 A75 1.96209 0.00071 0.01979 -0.01513 0.00487 1.96697 A76 2.01239 0.00165 0.00548 0.00507 0.01094 2.02333 A77 1.79214 -0.00047 -0.00054 0.01632 0.01475 1.80689 A78 1.89717 -0.00070 -0.01307 0.00969 -0.00308 1.89410 A79 1.88237 -0.00068 -0.00105 -0.00427 -0.00516 1.87722 A80 1.91980 0.00131 0.01383 -0.00431 0.00931 1.92911 A81 1.90364 0.00009 0.01566 -0.00052 0.01555 1.91919 A82 2.00389 -0.00139 -0.01616 -0.00039 -0.01617 1.98772 A83 1.85624 0.00146 0.00940 -0.00908 -0.00142 1.85481 A84 1.89516 -0.00073 -0.01972 0.01834 -0.00113 1.89404 A85 1.89708 -0.00007 0.00349 0.00308 0.00623 1.90330 A86 1.91056 0.00031 0.00965 0.00370 0.01315 1.92371 A87 1.91255 0.00021 -0.00303 -0.00343 -0.00633 1.90622 A88 1.92780 0.00050 0.00884 0.00037 0.00897 1.93677 A89 1.91456 -0.00031 -0.00510 -0.00355 -0.00858 1.90598 A90 1.90127 -0.00064 -0.01356 -0.00019 -0.01372 1.88755 A91 1.91070 0.00006 0.00388 -0.00050 0.00330 1.91400 A92 1.91003 -0.00071 0.00374 -0.00552 -0.00184 1.90819 A93 1.91708 0.00024 0.00093 -0.00448 -0.00355 1.91353 A94 1.90545 0.00044 0.00593 0.00560 0.01147 1.91693 A95 1.91953 -0.00030 -0.00506 0.00161 -0.00341 1.91612 A96 1.90093 0.00027 -0.00930 0.00332 -0.00599 1.89494 A97 1.95461 -0.00388 -0.02360 0.00470 -0.01874 1.93587 A98 2.07098 -0.00181 -0.01127 0.00157 -0.00962 2.06136 A99 1.82072 -0.00090 -0.00473 0.00095 -0.00401 1.81671 A100 1.84981 0.00077 -0.00044 -0.00005 -0.00069 1.84911 A101 2.23440 0.00010 -0.00008 0.00279 0.00275 2.23715 A102 2.19875 -0.00088 0.00046 -0.00235 -0.00185 2.19690 A103 2.05719 -0.00039 -0.00581 -0.00101 -0.00757 2.04962 A104 2.12876 0.00171 0.00520 0.00486 0.00853 2.13730 A105 2.08884 -0.00140 -0.00315 -0.00779 -0.01220 2.07664 A106 2.10049 0.00015 0.00340 -0.00066 0.00274 2.10323 A107 2.08176 -0.00019 -0.00230 0.00010 -0.00220 2.07956 A108 2.10090 0.00004 -0.00109 0.00056 -0.00054 2.10037 A109 2.07835 -0.00040 -0.00118 -0.00203 -0.00323 2.07511 A110 2.05443 -0.00077 -0.00779 0.00396 -0.00385 2.05058 A111 2.15017 0.00117 0.00889 -0.00205 0.00682 2.15699 A112 1.97141 -0.00037 -0.02761 0.00268 -0.02493 1.94648 A113 1.96388 -0.00092 -0.03144 0.00255 -0.02889 1.93499 A114 2.02044 0.00006 -0.02710 -0.00858 -0.03568 1.98476 A115 1.97752 -0.00077 -0.03294 -0.00247 -0.03541 1.94211 A116 1.91386 0.00005 0.00174 0.00988 0.01012 1.92398 A117 1.88155 -0.00101 -0.01587 0.00386 -0.01318 1.86837 A118 1.88891 0.00018 0.01382 -0.00907 0.00475 1.89366 A119 1.89415 0.00015 0.01232 -0.01007 0.00226 1.89641 A120 1.88908 0.00092 0.01128 -0.00063 0.01065 1.89973 A121 2.13040 -0.00333 -0.02780 -0.02023 -0.04802 2.08238 A122 2.12611 -0.00167 -0.02608 -0.00886 -0.03494 2.09118 A123 2.15065 -0.00312 -0.03283 -0.01341 -0.04624 2.10441 A124 2.30108 0.00347 -0.00281 -0.00706 -0.00987 2.29121 A125 1.80323 -0.00147 -0.02435 0.01085 -0.01501 1.78822 A126 2.00751 0.00394 0.03089 0.00175 0.03266 2.04017 A127 1.78696 -0.00230 -0.03136 0.00904 -0.02348 1.76348 A128 1.99789 0.00258 0.02020 0.00278 0.02300 2.02089 A129 1.78709 -0.00206 -0.02908 0.01201 -0.01831 1.76878 A130 2.04776 -0.00162 0.02174 -0.03094 -0.00877 2.03899 A131 1.98643 0.00178 0.01626 0.00161 0.01780 2.00422 A132 1.79518 -0.00149 -0.01826 0.00082 -0.01845 1.77672 A133 1.84050 -0.00221 -0.01912 0.00165 -0.01830 1.82220 A134 2.04547 0.00337 0.03272 -0.00068 0.03203 2.07751 A135 2.01331 0.00036 0.00342 -0.00138 0.00239 2.01570 A136 1.75197 -0.00283 -0.02338 -0.00198 -0.02609 1.72588 A137 2.00490 0.00206 0.02262 -0.00698 0.01581 2.02072 A138 1.87727 0.00000 -0.00888 0.00278 -0.00735 1.86993 A139 1.70336 -0.00392 -0.03351 0.00240 -0.03174 1.67163 A140 2.02044 -0.00017 0.00984 -0.00612 0.00379 2.02424 A141 2.05942 0.00337 0.02757 0.00082 0.02867 2.08809 A142 1.75742 -0.00235 -0.02872 0.01029 -0.01913 1.73829 D1 3.13654 0.00050 -0.00815 0.04010 0.03195 -3.11470 D2 0.01102 -0.00031 0.00324 -0.02841 -0.02524 -0.01422 D3 -3.14025 -0.00051 0.00667 -0.03766 -0.03098 3.11196 D4 -0.01464 0.00030 -0.00466 0.03043 0.02587 0.01124 D5 -3.10900 0.00012 0.00710 0.00075 0.00793 -3.10107 D6 -0.01087 0.00056 -0.01190 0.04847 0.03653 0.02566 D7 3.10812 -0.00013 -0.00262 -0.00943 -0.01201 3.09610 D8 -0.05585 0.00004 -0.00561 0.00916 0.00361 -0.05225 D9 0.00810 -0.00056 0.01536 -0.05484 -0.03951 -0.03141 D10 3.12731 -0.00040 0.01236 -0.03625 -0.02389 3.10342 D11 -0.01176 0.00008 0.00321 0.00651 0.00971 -0.00206 D12 -3.13771 -0.00003 0.00813 -0.01093 -0.00287 -3.14058 D13 3.12094 0.00011 0.00016 0.00944 0.00962 3.13056 D14 -0.00501 -0.00000 0.00508 -0.00800 -0.00295 -0.00796 D15 0.00781 -0.00012 -0.00433 -0.00561 -0.00989 -0.00208 D16 -3.13794 -0.00008 -0.00740 0.00247 -0.00485 3.14040 D17 -3.12247 -0.00018 -0.00047 -0.00933 -0.00982 -3.13229 D18 0.01496 -0.00013 -0.00354 -0.00125 -0.00478 0.01018 D19 0.00967 -0.00032 0.00399 -0.02404 -0.02005 -0.01038 D20 3.14036 -0.00028 0.00024 -0.02042 -0.02016 3.12020 D21 0.00291 0.00013 -0.00242 0.00882 0.00627 0.00917 D22 3.12522 0.00027 -0.00844 0.03031 0.02178 -3.13619 D23 -0.00152 0.00032 -0.01166 0.03525 0.02359 0.02206 D24 -3.12133 0.00015 -0.00874 0.01706 0.00836 -3.11298 D25 -3.12704 0.00017 -0.00675 0.01738 0.01062 -3.11642 D26 0.03633 -0.00001 -0.00383 -0.00080 -0.00461 0.03172 D27 0.00375 -0.00009 0.00480 -0.01049 -0.00555 -0.00181 D28 -3.13383 -0.00013 0.00777 -0.01831 -0.01042 3.13894 D29 -3.11073 -0.00050 -0.03474 -0.00536 -0.04011 3.13234 D30 0.03922 -0.00052 -0.03605 -0.00510 -0.04116 -0.00194 D31 0.02670 -0.00046 -0.03781 0.00273 -0.03507 -0.00837 D32 -3.10653 -0.00048 -0.03911 0.00298 -0.03612 3.14053 D33 0.00108 0.00004 -0.00159 0.00124 -0.00041 0.00068 D34 -3.13135 -0.00003 0.00492 -0.00415 0.00067 -3.13068 D35 3.13403 0.00008 -0.00656 0.00362 -0.00294 3.13109 D36 0.00160 0.00001 -0.00004 -0.00177 -0.00187 -0.00027 D37 -0.96221 0.00018 0.00978 0.00924 0.01893 -0.94328 D38 1.04447 0.00019 0.00961 0.01112 0.02082 1.06529 D39 -3.09147 0.00004 0.00694 0.01019 0.01697 -3.07451 D40 2.18803 0.00014 0.01475 0.00685 0.02148 2.20951 D41 -2.08848 0.00015 0.01457 0.00873 0.02337 -2.06510 D42 0.05877 0.00001 0.01191 0.00780 0.01952 0.07828 D43 3.07680 -0.00009 -0.00263 -0.01286 -0.01574 3.06106 D44 0.07461 0.00063 0.03829 0.02034 0.05881 0.13342 D45 -0.07341 -0.00000 -0.00879 -0.00782 -0.01653 -0.08993 D46 -3.07560 0.00071 0.03213 0.02538 0.05802 -3.01758 D47 -0.02737 0.00014 0.00320 0.00221 0.00568 -0.02169 D48 3.10528 0.00018 0.00360 0.00731 0.01123 3.11650 D49 3.13597 0.00013 0.00936 -0.00985 -0.00025 3.13571 D50 -0.01457 0.00017 0.00976 -0.00475 0.00529 -0.00928 D51 -3.03952 -0.00008 0.00981 -0.00065 0.00905 -3.03047 D52 -0.03402 -0.00053 -0.02977 -0.03203 -0.06112 -0.09514 D53 0.08041 -0.00007 0.00369 0.01135 0.01497 0.09538 D54 3.08591 -0.00051 -0.03589 -0.02003 -0.05519 3.03072 D55 -2.96976 -0.00150 -0.09087 -0.03888 -0.12969 -3.09945 D56 0.15796 -0.00116 -0.08946 -0.02308 -0.11256 0.04541 D57 0.18093 -0.00154 -0.09129 -0.04405 -0.13533 0.04560 D58 -2.97453 -0.00120 -0.08988 -0.02825 -0.11819 -3.09273 D59 -2.17795 -0.00032 -0.02047 -0.00135 -0.02185 -2.19979 D60 2.07627 0.00021 -0.01484 -0.00358 -0.01847 2.05779 D61 -0.05237 -0.00012 -0.01642 -0.00464 -0.02103 -0.07340 D62 0.95411 -0.00029 -0.02023 0.00411 -0.01599 0.93812 D63 -1.07486 0.00023 -0.01460 0.00188 -0.01262 -1.08748 D64 3.07969 -0.00009 -0.01618 0.00082 -0.01518 3.06451 D65 3.14102 0.00001 -0.00203 0.00233 0.00034 3.14136 D66 0.02316 0.00014 0.00296 0.00813 0.01113 0.03429 D67 0.01279 -0.00027 -0.00326 -0.01290 -0.01620 -0.00341 D68 -3.10507 -0.00015 0.00173 -0.00710 -0.00541 -3.11048 D69 -0.76645 0.00029 -0.02068 0.10070 0.07983 -0.68662 D70 -2.76182 0.00014 -0.03167 0.08532 0.05397 -2.70785 D71 1.41709 0.00046 -0.00643 0.07552 0.06939 1.48648 D72 1.34213 0.00045 -0.02853 0.11037 0.08164 1.42377 D73 -0.65324 0.00030 -0.03952 0.09498 0.05578 -0.59746 D74 -2.75752 0.00062 -0.01428 0.08519 0.07120 -2.68632 D75 -2.89671 0.00048 -0.04396 0.12925 0.08497 -2.81174 D76 1.39111 0.00033 -0.05495 0.11387 0.05910 1.45021 D77 -0.71317 0.00065 -0.02972 0.10407 0.07452 -0.63864 D78 -1.81742 0.00005 0.04325 -0.05024 -0.00715 -1.82457 D79 0.32092 -0.00001 0.04894 -0.06527 -0.01645 0.30447 D80 2.42261 -0.00002 0.04903 -0.06410 -0.01514 2.40746 D81 2.38302 -0.00022 0.04372 -0.05915 -0.01562 2.36740 D82 -1.76183 -0.00028 0.04941 -0.07419 -0.02492 -1.78675 D83 0.33986 -0.00029 0.04951 -0.07301 -0.02361 0.31625 D84 0.38635 0.00087 0.06246 -0.06804 -0.00562 0.38073 D85 2.52468 0.00081 0.06816 -0.08308 -0.01492 2.50977 D86 -1.65682 0.00080 0.06825 -0.08190 -0.01361 -1.67042 D87 0.68383 -0.00035 -0.08281 -0.02147 -0.10429 0.57955 D88 2.81807 -0.00036 -0.06788 -0.03901 -0.10631 2.71176 D89 -1.54317 -0.00120 -0.08854 -0.01430 -0.10341 -1.64657 D90 0.27909 -0.00038 -0.03562 -0.05911 -0.09479 0.18430 D91 -1.78225 0.00027 -0.02120 -0.05631 -0.07708 -1.85934 D92 2.39489 -0.00007 -0.02172 -0.06338 -0.08495 2.30994 D93 2.30195 -0.00077 -0.03940 -0.05503 -0.09441 2.20754 D94 0.24060 -0.00013 -0.02497 -0.05223 -0.07670 0.16390 D95 -1.86544 -0.00047 -0.02549 -0.05930 -0.08457 -1.95001 D96 -1.90666 -0.00077 -0.04962 -0.05226 -0.10210 -2.00876 D97 2.31517 -0.00012 -0.03519 -0.04946 -0.08439 2.23078 D98 0.20913 -0.00046 -0.03571 -0.05652 -0.09226 0.11687 D99 -2.78415 0.00003 -0.00245 0.04121 0.03858 -2.74557 D100 -0.64446 -0.00014 -0.00564 0.03746 0.03169 -0.61277 D101 1.43810 -0.00023 -0.00449 0.04460 0.04026 1.47835 D102 1.49652 0.00004 0.00345 0.03490 0.03832 1.53484 D103 -2.64697 -0.00013 0.00026 0.03115 0.03144 -2.61554 D104 -0.56442 -0.00022 0.00141 0.03829 0.04000 -0.52442 D105 -0.65976 0.00045 0.00901 0.03719 0.04616 -0.61360 D106 1.47993 0.00028 0.00581 0.03344 0.03928 1.51921 D107 -2.72070 0.00018 0.00697 0.04058 0.04784 -2.67286 D108 -1.26376 -0.00140 -0.08680 -0.11052 -0.19731 -1.46107 D109 0.89244 -0.00124 -0.08211 -0.11350 -0.19513 0.69730 D110 2.91254 -0.00124 -0.08897 -0.10960 -0.19906 2.71348 D111 2.92247 0.00015 -0.01661 -0.06478 -0.08125 2.84123 D112 0.79378 0.00011 -0.00864 -0.05283 -0.06147 0.73231 D113 -1.26617 0.00044 0.00481 -0.07788 -0.07332 -1.33949 D114 -1.33492 -0.00064 -0.00326 -0.07502 -0.07817 -1.41310 D115 2.81957 -0.00068 0.00471 -0.06307 -0.05840 2.76117 D116 0.75962 -0.00035 0.01816 -0.08812 -0.07024 0.68938 D117 0.80294 -0.00027 -0.00765 -0.07576 -0.08321 0.71973 D118 -1.32575 -0.00031 0.00033 -0.06382 -0.06343 -1.38919 D119 2.89748 0.00002 0.01377 -0.08886 -0.07528 2.82220 D120 0.90652 -0.00016 -0.02508 0.04639 0.02113 0.92765 D121 -1.28206 0.00083 -0.04648 0.08773 0.04083 -1.24123 D122 3.00811 -0.00034 -0.02879 0.05834 0.03015 3.03825 D123 2.34721 -0.00001 0.02130 0.05656 0.07811 2.42532 D124 0.20036 -0.00023 0.01521 0.06566 0.08086 0.28122 D125 -1.89590 0.00050 0.04353 0.04922 0.09288 -1.80302 D126 -1.87998 0.00015 0.01688 0.05932 0.07655 -1.80343 D127 2.25636 -0.00007 0.01079 0.06842 0.07929 2.33565 D128 0.16009 0.00066 0.03911 0.05198 0.09132 0.25141 D129 0.16977 -0.00055 0.00387 0.06683 0.07082 0.24059 D130 -1.97707 -0.00078 -0.00221 0.07594 0.07357 -1.90350 D131 2.20985 -0.00004 0.02610 0.05949 0.08559 2.29544 D132 -0.90819 0.00071 0.04542 0.04792 0.09323 -0.81495 D133 -3.01874 0.00002 0.03677 0.04757 0.08366 -2.93508 D134 1.26878 0.00095 0.04985 0.03742 0.08805 1.35683 D135 1.08348 -0.00006 0.01644 -0.05204 -0.03577 1.04771 D136 -3.11146 0.00035 0.03183 -0.04568 -0.01375 -3.12521 D137 -1.00751 -0.00012 0.02245 -0.04996 -0.02753 -1.03504 D138 -1.05113 -0.00014 0.01761 -0.04830 -0.03111 -1.08223 D139 1.03712 0.00028 0.03299 -0.04193 -0.00909 1.02803 D140 3.14107 -0.00019 0.02361 -0.04621 -0.02287 3.11820 D141 -3.12168 -0.00037 0.01672 -0.05624 -0.03935 3.12216 D142 -1.03343 0.00005 0.03211 -0.04988 -0.01733 -1.05076 D143 1.07052 -0.00043 0.02273 -0.05416 -0.03111 1.03941 D144 -1.91126 -0.00018 -0.03103 0.00385 -0.02729 -1.93855 D145 0.14199 -0.00019 -0.04204 0.01964 -0.02275 0.11924 D146 2.28046 0.00035 -0.03381 0.01842 -0.01554 2.26491 D147 -2.97790 -0.00021 0.03397 -0.08829 -0.05434 -3.03224 D148 1.21432 -0.00012 0.02354 -0.08774 -0.06427 1.15005 D149 -0.88191 -0.00018 0.03173 -0.09505 -0.06334 -0.94525 D150 1.17290 -0.00007 0.04212 -0.08573 -0.04364 1.12926 D151 -0.91806 0.00002 0.03169 -0.08518 -0.05358 -0.97164 D152 -3.01429 -0.00004 0.03987 -0.09249 -0.05265 -3.06694 D153 -0.85629 -0.00014 0.03620 -0.08983 -0.05353 -0.90982 D154 -2.94725 -0.00005 0.02577 -0.08928 -0.06346 -3.01071 D155 1.23970 -0.00011 0.03395 -0.09659 -0.06253 1.17717 D156 -1.33694 0.00027 0.02759 -0.00037 0.02694 -1.31000 D157 0.70390 0.00018 0.02058 -0.00220 0.01763 0.72153 D158 2.83422 0.00054 0.02791 0.00104 0.02862 2.86284 D159 2.77211 0.00043 0.05658 0.02741 0.08410 2.85621 D160 -0.39606 0.00065 0.05302 0.04954 0.10267 -0.29340 D161 -1.35614 0.00040 0.05098 0.01366 0.06495 -1.29118 D162 1.75887 0.00062 0.04742 0.03579 0.08352 1.84239 D163 0.64412 0.00031 0.04475 0.04364 0.08798 0.73209 D164 -2.52406 0.00053 0.04119 0.06577 0.10654 -2.41751 D165 1.50062 0.00033 0.02020 0.03682 0.05714 1.55777 D166 -0.56822 0.00095 0.01457 0.04580 0.06065 -0.50756 D167 -2.70785 -0.00037 0.01490 0.02632 0.04124 -2.66660 D168 1.72844 0.00016 0.00779 -0.01332 -0.00556 1.72288 D169 -1.27129 0.00081 0.04953 0.01992 0.06970 -1.20159 D170 -2.42810 -0.00072 0.00572 -0.02253 -0.01675 -2.44484 D171 0.85535 -0.00008 0.04747 0.01071 0.05852 0.91387 D172 -0.35350 -0.00027 -0.00777 -0.02126 -0.02948 -0.38298 D173 2.92995 0.00037 0.03397 0.01198 0.04578 2.97573 D174 1.48402 -0.00058 -0.02607 -0.04249 -0.06847 1.41556 D175 -0.54180 -0.00060 -0.03704 -0.03244 -0.06943 -0.61122 D176 -2.70711 0.00062 -0.01150 -0.03716 -0.04853 -2.75564 D177 1.12183 0.00016 0.00827 0.01033 0.01853 1.14036 D178 -0.95953 0.00031 0.00899 0.01081 0.01990 -0.93963 D179 -3.07160 0.00028 0.00991 0.01266 0.02254 -3.04906 D180 -1.16490 -0.00013 0.00078 0.00210 0.00291 -1.16199 D181 0.93914 -0.00009 0.00298 -0.00034 0.00260 0.94174 D182 3.02665 0.00044 0.00136 0.00951 0.01089 3.03754 D183 3.03480 0.00232 0.02075 -0.00685 0.01312 3.04792 D184 0.84496 -0.00232 -0.00617 -0.01951 -0.02593 0.81903 D185 -1.39611 -0.00104 -0.03045 0.01202 -0.01740 -1.41351 D186 -1.59230 -0.00347 -0.03518 -0.00657 -0.04101 -1.63332 D187 0.60372 0.00203 -0.00141 0.00530 0.00405 0.60777 D188 2.83871 0.00006 0.01763 -0.02319 -0.00647 2.83224 D189 -3.09196 0.00134 0.01116 -0.00122 0.01006 -3.08191 D190 0.96038 -0.00293 -0.02675 -0.00198 -0.02826 0.93212 D191 -0.86810 0.00133 0.01233 -0.00063 0.01112 -0.85698 D192 0.93353 -0.00236 -0.03457 -0.04255 -0.07696 0.85657 D193 -1.34381 -0.00380 -0.05806 -0.03095 -0.08860 -1.43241 D194 3.12773 0.00012 -0.01179 -0.04343 -0.05580 3.07193 D195 -3.09565 0.00036 -0.00929 -0.02760 -0.03785 -3.13350 D196 -1.23093 -0.00249 -0.05653 -0.00980 -0.06534 -1.29626 D197 0.97209 -0.00184 -0.03897 -0.01671 -0.05571 0.91638 D198 -2.95827 0.00091 -0.00492 -0.02465 -0.03008 -2.98835 D199 1.13182 -0.00240 -0.03239 -0.02696 -0.05963 1.07220 D200 -1.06211 -0.00269 -0.03885 -0.02328 -0.06134 -1.12345 D201 1.50666 0.00439 0.06256 0.02943 0.09159 1.59825 D202 -0.76199 0.00169 0.03166 0.04157 0.07322 -0.68877 D203 -3.00351 -0.00070 0.01214 0.03647 0.04903 -2.95449 D204 -1.49017 -0.00224 -0.03174 -0.01731 -0.04845 -1.53862 D205 0.71734 -0.00142 -0.02322 -0.01486 -0.03811 0.67923 D206 2.93288 0.00094 0.00280 -0.01797 -0.01574 2.91713 D207 2.92668 -0.00204 -0.02825 -0.00960 -0.03672 2.88996 D208 -1.20161 -0.00061 -0.00971 -0.01612 -0.02585 -1.22746 D209 1.01435 -0.00058 -0.00195 -0.01523 -0.01828 0.99606 Item Value Threshold Converged? Maximum Force 0.028986 0.002500 NO RMS Force 0.004358 0.001667 NO Maximum Displacement 1.011840 0.010000 NO RMS Displacement 0.202355 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.217626 3.491080 -2.120310 2 1 0 4.230150 1.528043 1.445076 3 1 0 -7.434282 -0.547129 -3.896793 4 1 0 -6.103829 -0.494869 -1.847371 5 1 0 -9.096642 1.602997 0.212609 6 1 0 -9.339099 1.183750 -3.907374 7 1 0 -9.976816 -0.342654 -3.329575 8 1 0 4.281803 -2.673635 -0.803838 9 1 0 -6.716091 -1.658311 2.541421 10 1 0 5.343590 -0.965824 0.534154 11 1 0 -8.321461 -0.285756 1.648928 12 1 0 2.875119 -0.761825 -2.379725 13 1 0 -4.523098 0.379936 2.018829 14 1 0 5.704349 0.702005 -1.996126 15 1 0 -6.326682 1.655820 0.555531 16 1 0 1.798580 -2.091482 -0.580264 17 1 0 2.603657 -1.086411 0.656336 18 1 0 -4.757485 -2.560953 1.247157 19 1 0 -3.926266 -1.959818 2.716741 20 1 0 8.765408 5.757778 1.732800 21 1 0 7.375000 5.083376 2.559633 22 1 0 -12.649387 2.337900 -2.475720 23 1 0 -11.596710 1.365844 -3.461285 24 1 0 4.643294 -2.775284 -2.960569 25 1 0 -6.820405 0.074597 4.320537 26 1 0 -8.437483 1.870151 2.309716 27 6 0 8.516418 3.391348 -1.291831 28 6 0 5.124610 1.999013 1.057553 29 6 0 6.801439 3.264793 0.740164 30 6 0 6.755612 2.431310 -0.379552 31 6 0 7.838027 4.221987 0.748899 32 6 0 -7.855401 -0.097627 -3.000439 33 6 0 -7.103926 -0.083385 -1.892242 34 6 0 -8.788145 1.089375 -0.693397 35 6 0 -9.621910 1.124203 -1.756280 36 6 0 -10.897075 1.853944 -1.536035 37 6 0 -9.260326 0.462070 -3.074979 38 6 0 4.507984 -1.732328 -1.316785 39 6 0 -6.349016 -0.618426 2.568002 40 6 0 5.541770 -0.896614 -0.541746 41 6 0 -7.400872 0.279408 1.841275 42 6 0 3.300832 -0.757775 -1.369042 43 6 0 -5.099912 -0.492734 1.681616 44 6 0 5.232107 0.531222 -1.021953 45 6 0 -6.700562 0.619227 0.486399 46 6 0 2.212363 -1.098684 -0.367164 47 6 0 -4.213943 -1.715874 1.689076 48 7 0 7.580827 2.447258 -1.432865 49 7 0 8.692050 4.267409 -0.290061 50 7 0 5.779593 2.974730 1.631083 51 7 0 5.671498 1.597101 -0.155537 52 7 0 -7.564039 0.462933 -0.681260 53 7 0 8.003058 5.097119 1.769840 54 7 0 -11.772072 1.849968 -2.593997 55 8 0 8.988787 -2.555169 -0.803384 56 8 0 7.647310 -2.310747 1.295332 57 8 0 -1.044894 0.943853 -0.116730 58 8 0 -2.106813 -3.445307 -0.430009 59 8 0 -11.175283 2.435765 -0.485182 60 8 0 6.711426 -3.851359 -0.601757 61 8 0 0.191425 0.052761 1.967203 62 8 0 -1.504820 -3.179299 2.100343 63 8 0 3.812623 0.559208 -1.088113 64 8 0 -5.615026 -0.278314 0.365516 65 8 0 5.046932 -1.971600 -2.603172 66 8 0 -6.014464 -0.220714 3.869666 67 8 0 -7.658241 1.406397 2.654415 68 8 0 6.893024 -1.236430 -0.815326 69 8 0 1.168039 -0.114119 -0.486949 70 8 0 -3.037489 -1.434921 0.907101 71 8 0 -0.715915 -1.578072 0.117011 72 15 0 7.478949 -2.628906 -0.271489 73 15 0 -0.066253 -0.134053 0.533862 74 15 0 -1.831535 -2.490558 0.839257 75 1 0 9.050502 -2.813138 -1.739379 76 1 0 7.730177 -3.132740 1.808859 77 1 0 -1.246001 0.774830 -1.052738 78 1 0 -2.734727 -4.153339 -0.209053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0993215 0.0156220 0.0148706 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6871.5928519756 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.59201949 A.U. after 14 cycles Convg = 0.7851D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006181016 RMS 0.000843051 Step number 6 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 8.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00233 0.00301 0.00412 0.00798 Eigenvalues --- 0.00988 0.01085 0.01240 0.01254 0.01317 Eigenvalues --- 0.01329 0.01397 0.01822 0.01833 0.01966 Eigenvalues --- 0.02081 0.02100 0.02175 0.02229 0.02252 Eigenvalues --- 0.02265 0.02308 0.02323 0.02355 0.02363 Eigenvalues --- 0.02386 0.02424 0.02495 0.02528 0.02560 Eigenvalues --- 0.02598 0.02601 0.02717 0.02834 0.02888 Eigenvalues --- 0.02895 0.03063 0.03079 0.03209 0.03212 Eigenvalues --- 0.03703 0.03765 0.04243 0.04285 0.04754 Eigenvalues --- 0.04946 0.04978 0.05092 0.05120 0.05148 Eigenvalues --- 0.05250 0.05306 0.05350 0.05363 0.05374 Eigenvalues --- 0.05389 0.05414 0.05419 0.05459 0.05497 Eigenvalues --- 0.05505 0.05521 0.05521 0.05551 0.05707 Eigenvalues --- 0.05832 0.05864 0.05990 0.06152 0.06214 Eigenvalues --- 0.06257 0.06913 0.07133 0.07594 0.07898 Eigenvalues --- 0.08377 0.08423 0.09766 0.09909 0.10161 Eigenvalues --- 0.11087 0.11555 0.11611 0.12974 0.13190 Eigenvalues --- 0.13352 0.13793 0.13812 0.13965 0.14133 Eigenvalues --- 0.14243 0.14272 0.14591 0.15353 0.15662 Eigenvalues --- 0.15697 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16011 0.16015 Eigenvalues --- 0.16056 0.16572 0.16710 0.16779 0.16839 Eigenvalues --- 0.17730 0.18314 0.19335 0.19711 0.20129 Eigenvalues --- 0.20914 0.21318 0.21567 0.21714 0.21913 Eigenvalues --- 0.21968 0.22007 0.22064 0.22136 0.23297 Eigenvalues --- 0.23346 0.23580 0.23605 0.24215 0.24429 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25003 0.25005 0.25037 0.25138 Eigenvalues --- 0.25380 0.25534 0.25983 0.27446 0.27476 Eigenvalues --- 0.27601 0.28067 0.28193 0.28255 0.33758 Eigenvalues --- 0.33926 0.34051 0.34061 0.34088 0.34100 Eigenvalues --- 0.34228 0.34232 0.34282 0.34289 0.34315 Eigenvalues --- 0.34350 0.34450 0.34495 0.34662 0.37074 Eigenvalues --- 0.37360 0.37853 0.38495 0.39160 0.39782 Eigenvalues --- 0.40138 0.40556 0.41218 0.41334 0.41468 Eigenvalues --- 0.43246 0.44049 0.44410 0.48386 0.48507 Eigenvalues --- 0.49190 0.49386 0.49604 0.50374 0.50581 Eigenvalues --- 0.50996 0.51267 0.51455 0.51525 0.51870 Eigenvalues --- 0.52877 0.53203 0.53672 0.55156 0.55499 Eigenvalues --- 0.55742 0.56416 0.56866 0.57490 0.58607 Eigenvalues --- 0.60855 0.61115 0.61148 0.62844 0.64990 Eigenvalues --- 0.66499 0.72023 0.76701 0.76815 0.77006 Eigenvalues --- 0.80636 0.90596 0.93292 0.94221 0.94823 Eigenvalues --- 0.95754 0.97756 0.99276 0.99498 0.99539 Eigenvalues --- 1.00042 1.01029 1.019741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.502 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13999 -0.13999 Cosine: 0.977 > 0.970 Length: 1.024 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.15616351 RMS(Int)= 0.00321849 Iteration 2 RMS(Cart)= 0.00933459 RMS(Int)= 0.00022471 Iteration 3 RMS(Cart)= 0.00003092 RMS(Int)= 0.00022384 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05973 -0.00108 0.00280 -0.00047 0.00233 2.06206 R2 2.04584 -0.00097 0.00232 -0.00059 0.00174 2.04758 R3 2.05524 -0.00107 0.00382 0.00052 0.00434 2.05958 R4 2.04538 -0.00092 0.00342 0.00057 0.00399 2.04937 R5 2.05262 -0.00132 0.00364 -0.00022 0.00342 2.05604 R6 2.08719 -0.00011 0.00043 -0.00005 0.00038 2.08757 R7 2.09219 -0.00062 0.00031 -0.00169 -0.00138 2.09081 R8 2.07038 -0.00039 -0.00011 -0.00133 -0.00144 2.06894 R9 2.08454 -0.00031 0.00032 -0.00073 -0.00042 2.08413 R10 2.07149 0.00052 -0.00034 0.00153 0.00119 2.07268 R11 2.07344 -0.00023 0.00008 -0.00071 -0.00063 2.07282 R12 2.07244 -0.00006 -0.00002 -0.00016 -0.00019 2.07226 R13 2.07696 -0.00004 0.00004 -0.00007 -0.00003 2.07693 R14 2.07112 0.00039 -0.00018 0.00117 0.00099 2.07211 R15 2.08649 -0.00004 0.00036 0.00014 0.00049 2.08699 R16 2.07205 -0.00012 -0.00016 -0.00051 -0.00067 2.07138 R17 2.07079 0.00009 -0.00024 0.00017 -0.00007 2.07073 R18 2.07430 0.00004 -0.00015 0.00008 -0.00007 2.07424 R19 2.06868 -0.00032 -0.00011 -0.00111 -0.00123 2.06745 R20 1.90761 -0.00132 0.00266 -0.00027 0.00239 1.91000 R21 1.90705 -0.00138 0.00270 -0.00034 0.00236 1.90941 R22 1.91017 -0.00139 0.00285 -0.00023 0.00262 1.91278 R23 1.90602 -0.00128 0.00259 -0.00023 0.00237 1.90838 R24 1.82881 0.00030 -0.00042 0.00026 -0.00016 1.82864 R25 1.83219 0.00116 -0.00022 0.00229 0.00206 1.83425 R26 1.83323 0.00001 -0.00033 -0.00028 -0.00061 1.83262 R27 2.52583 0.00048 -0.00029 0.00062 0.00049 2.52632 R28 2.53665 0.00037 -0.00052 0.00027 -0.00008 2.53657 R29 2.47111 0.00128 -0.00112 0.00153 0.00040 2.47151 R30 2.62679 -0.00127 0.00140 -0.00137 0.00001 2.62681 R31 2.63924 0.00006 -0.00013 -0.00018 -0.00046 2.63878 R32 2.66633 -0.00001 0.00010 -0.00003 -0.00007 2.66626 R33 2.61987 -0.00087 0.00194 -0.00007 0.00188 2.62176 R34 2.52878 0.00028 -0.00045 0.00015 -0.00033 2.52845 R35 2.61943 -0.00086 0.00169 -0.00034 0.00135 2.62078 R36 2.54297 0.00045 -0.00008 0.00074 0.00069 2.54365 R37 2.56015 -0.00147 0.00149 -0.00119 0.00030 2.56045 R38 2.53041 -0.00009 -0.00023 -0.00041 -0.00064 2.52977 R39 2.86132 -0.00075 0.00247 -0.00021 0.00221 2.86352 R40 2.65683 -0.00128 0.00313 0.00002 0.00319 2.66002 R41 2.55365 -0.00051 -0.00013 -0.00131 -0.00143 2.55222 R42 2.59864 -0.00098 0.00109 -0.00085 0.00029 2.59893 R43 2.80742 -0.00037 0.00562 0.00343 0.00904 2.81646 R44 2.87097 -0.00049 0.00138 -0.00034 0.00099 2.87197 R45 2.59445 -0.00152 0.00350 0.00036 0.00385 2.59830 R46 2.32997 -0.00052 -0.00041 -0.00087 -0.00128 2.32870 R47 2.90786 0.00199 -0.00049 0.00567 0.00507 2.91293 R48 2.93346 -0.00062 0.00070 -0.00162 -0.00096 2.93250 R49 2.67415 0.00146 -0.00065 0.00344 0.00279 2.67694 R50 2.95223 -0.00094 0.00178 -0.00129 0.00025 2.95248 R51 2.90412 0.00092 0.00067 0.00589 0.00670 2.91082 R52 2.64860 0.00127 -0.00121 0.00244 0.00123 2.64983 R53 2.90625 -0.00092 0.00035 -0.00576 -0.00542 2.90083 R54 2.68328 0.00072 0.00384 0.00428 0.00812 2.69140 R55 2.95282 -0.00013 -0.00009 -0.00226 -0.00260 2.95021 R56 2.67083 0.00155 -0.00068 0.00362 0.00294 2.67377 R57 2.86886 0.00070 -0.00088 0.00191 0.00103 2.86989 R58 2.72232 -0.00170 0.00033 -0.00282 -0.00241 2.71991 R59 2.85409 0.00017 -0.00109 -0.00047 -0.00156 2.85253 R60 2.70134 -0.00031 0.00059 -0.00023 0.00062 2.70197 R61 2.72530 -0.00098 0.00027 -0.00254 -0.00227 2.72303 R62 2.68587 -0.00006 -0.00013 0.00044 0.00040 2.68627 R63 2.76020 -0.00156 0.00140 -0.00325 -0.00185 2.75835 R64 2.67153 -0.00017 -0.00121 -0.00301 -0.00411 2.66742 R65 2.72168 0.00117 0.00567 0.00644 0.01211 2.73379 R66 2.72177 0.00113 0.00594 0.00656 0.01250 2.73427 R67 3.02826 0.00289 0.00830 0.00954 0.01784 3.04610 R68 1.83843 -0.00098 0.00380 0.00156 0.00535 1.84378 R69 3.03800 0.00303 0.00847 0.00990 0.01837 3.05636 R70 1.83824 -0.00086 0.00384 0.00177 0.00561 1.84384 R71 3.01344 0.00250 0.00745 0.00860 0.01605 3.02949 R72 1.83715 -0.00061 0.00379 0.00204 0.00583 1.84297 R73 3.04613 0.00427 0.00875 0.01148 0.02023 3.06636 R74 1.83645 -0.00072 0.00384 0.00194 0.00578 1.84223 R75 2.79817 -0.00032 0.00110 0.00061 0.00171 2.79988 R76 2.77459 -0.00057 0.00070 -0.00001 0.00069 2.77529 R77 2.78467 -0.00022 0.00091 0.00056 0.00147 2.78614 R78 3.03421 0.00353 0.00713 0.00986 0.01700 3.05120 R79 3.02706 0.00199 0.00730 0.00800 0.01530 3.04236 R80 3.03140 0.00247 0.00767 0.00882 0.01650 3.04790 R81 3.09420 0.00618 0.00941 0.01458 0.02399 3.11819 R82 3.04643 0.00335 0.00814 0.01012 0.01826 3.06469 A1 2.02055 0.00045 -0.00135 0.00217 -0.00086 2.01968 A2 2.00795 0.00066 -0.00141 0.00330 0.00020 2.00815 A3 2.25404 -0.00103 0.00269 -0.00184 -0.00033 2.25371 A4 2.19129 -0.00042 0.00085 -0.00282 -0.00224 2.18905 A5 2.10791 0.00051 -0.00131 0.00148 -0.00011 2.10780 A6 1.98388 -0.00011 0.00056 0.00059 0.00037 1.98426 A7 2.01964 0.00057 -0.00069 0.00154 0.00071 2.02035 A8 1.94568 -0.00028 0.00083 -0.00030 0.00037 1.94606 A9 2.31782 -0.00029 -0.00014 -0.00132 -0.00119 2.31663 A10 2.21895 -0.00088 0.00177 -0.00229 -0.00052 2.21843 A11 1.82890 0.00040 -0.00079 0.00076 -0.00027 1.82864 A12 2.23532 0.00048 -0.00096 0.00149 0.00072 2.23604 A13 2.07644 -0.00016 0.00021 -0.00051 -0.00039 2.07605 A14 2.13220 0.00006 -0.00008 0.00009 0.00004 2.13224 A15 2.07454 0.00010 -0.00013 0.00043 0.00033 2.07487 A16 2.05916 0.00037 -0.00104 0.00100 -0.00004 2.05912 A17 2.06176 0.00017 -0.00066 -0.00007 -0.00073 2.06103 A18 2.16221 -0.00053 0.00170 -0.00093 0.00077 2.16298 A19 2.15174 -0.00032 0.00330 0.00026 0.00351 2.15526 A20 1.99809 0.00050 -0.00267 0.00073 -0.00199 1.99610 A21 2.13332 -0.00019 -0.00063 -0.00101 -0.00155 2.13177 A22 2.05855 -0.00013 -0.00016 -0.00079 -0.00100 2.05755 A23 2.04977 0.00009 -0.00037 0.00029 -0.00012 2.04965 A24 2.17476 0.00004 0.00053 0.00054 0.00117 2.17593 A25 2.01047 0.00090 -0.00252 0.00166 -0.00086 2.00960 A26 2.12308 -0.00069 0.00124 -0.00181 -0.00057 2.12252 A27 2.14963 -0.00020 0.00128 0.00016 0.00144 2.15106 A28 2.01681 0.00083 -0.00283 0.00144 -0.00141 2.01540 A29 2.15534 -0.00072 0.00035 -0.00269 -0.00236 2.15299 A30 2.11102 -0.00011 0.00249 0.00129 0.00376 2.11479 A31 1.82912 0.00031 -0.00082 0.00217 0.00135 1.83047 A32 1.92283 -0.00064 0.00071 -0.00545 -0.00472 1.91811 A33 1.93094 0.00002 0.00097 0.00159 0.00258 1.93352 A34 1.92103 -0.00011 0.00149 0.00158 0.00309 1.92412 A35 1.94159 -0.00034 -0.00010 -0.00159 -0.00167 1.93993 A36 1.91687 0.00072 -0.00213 0.00161 -0.00059 1.91628 A37 1.94927 -0.00072 0.00074 -0.00710 -0.00631 1.94296 A38 1.97644 0.00011 -0.00053 -0.00348 -0.00394 1.97250 A39 1.93795 0.00010 0.00006 0.00586 0.00580 1.94375 A40 1.77056 -0.00016 0.00092 -0.00906 -0.00857 1.76199 A41 1.86902 0.00183 -0.00188 0.02069 0.01889 1.88791 A42 1.95166 -0.00109 0.00069 -0.00689 -0.00605 1.94561 A43 1.88232 0.00055 -0.00009 0.00148 0.00162 1.88394 A44 1.91100 0.00004 -0.00006 0.00551 0.00579 1.91679 A45 1.94906 -0.00041 0.00126 -0.00539 -0.00446 1.94460 A46 1.80487 -0.00068 0.00034 0.00190 0.00108 1.80596 A47 2.01490 -0.00116 -0.00079 -0.01351 -0.01394 2.00096 A48 1.89488 0.00168 -0.00072 0.01142 0.01109 1.90597 A49 1.91623 0.00074 -0.00187 0.01161 0.00975 1.92598 A50 1.90570 0.00045 0.00235 -0.00084 0.00163 1.90733 A51 1.92414 -0.00070 0.00059 -0.00407 -0.00368 1.92046 A52 1.78410 -0.00113 0.00337 -0.01359 -0.01061 1.77348 A53 1.99579 0.00129 -0.00097 0.01322 0.01233 2.00812 A54 1.93226 -0.00067 -0.00319 -0.00719 -0.01013 1.92213 A55 1.92883 -0.00020 0.00104 -0.00411 -0.00262 1.92621 A56 1.91351 -0.00018 -0.00218 -0.00006 -0.00195 1.91156 A57 1.93778 0.00004 0.00110 0.00055 0.00132 1.93910 A58 1.79936 0.00040 -0.00079 0.00107 -0.00122 1.79813 A59 1.88940 -0.00066 -0.00097 -0.00568 -0.00618 1.88322 A60 1.99003 0.00059 0.00171 0.00779 0.01004 2.00007 A61 1.90771 -0.00028 -0.00014 -0.00235 -0.00249 1.90522 A62 1.90608 0.00056 -0.00130 0.00813 0.00677 1.91285 A63 1.89758 -0.00003 0.00057 -0.00183 -0.00119 1.89639 A64 1.97617 -0.00026 0.00069 -0.00049 0.00033 1.97649 A65 1.86618 0.00021 0.00094 -0.00404 -0.00333 1.86285 A66 1.90849 -0.00022 -0.00069 0.00021 -0.00043 1.90806 A67 1.89077 -0.00009 -0.00140 -0.00290 -0.00441 1.88636 A68 1.91097 0.00043 -0.00043 0.00314 0.00261 1.91358 A69 1.93103 -0.00030 0.00015 -0.00342 -0.00316 1.92787 A70 1.99074 -0.00037 0.00092 -0.00055 0.00078 1.99153 A71 1.82389 0.00054 0.00048 0.00678 0.00677 1.83066 A72 1.91496 -0.00023 0.00031 -0.00318 -0.00270 1.91226 A73 1.91288 0.00040 -0.00173 0.00499 0.00328 1.91616 A74 1.86247 0.00040 -0.00190 0.00342 0.00149 1.86395 A75 1.96697 -0.00004 0.00068 0.00395 0.00467 1.97164 A76 2.02333 -0.00127 0.00153 -0.00699 -0.00537 2.01796 A77 1.80689 0.00042 0.00207 -0.00544 -0.00363 1.80327 A78 1.89410 0.00005 -0.00043 0.00001 -0.00035 1.89375 A79 1.87722 0.00004 -0.00072 0.00606 0.00540 1.88262 A80 1.92911 -0.00009 0.00130 0.00260 0.00369 1.93280 A81 1.91919 0.00008 0.00218 0.00184 0.00434 1.92353 A82 1.98772 0.00069 -0.00226 0.00330 0.00150 1.98922 A83 1.85481 0.00023 -0.00020 -0.00507 -0.00635 1.84846 A84 1.89404 -0.00095 -0.00016 -0.00888 -0.00873 1.88531 A85 1.90330 0.00010 0.00087 0.00168 0.00252 1.90583 A86 1.92371 -0.00023 0.00184 -0.00106 0.00076 1.92447 A87 1.90622 0.00006 -0.00089 -0.00105 -0.00193 1.90428 A88 1.93677 0.00007 0.00126 0.00183 0.00306 1.93983 A89 1.90598 0.00003 -0.00120 0.00030 -0.00090 1.90508 A90 1.88755 -0.00002 -0.00192 -0.00176 -0.00367 1.88388 A91 1.91400 -0.00017 0.00046 0.00020 0.00066 1.91466 A92 1.90819 0.00078 -0.00026 0.00771 0.00745 1.91564 A93 1.91353 0.00012 -0.00050 0.00226 0.00177 1.91530 A94 1.91693 -0.00019 0.00161 -0.00245 -0.00087 1.91606 A95 1.91612 0.00014 -0.00048 -0.00314 -0.00363 1.91249 A96 1.89494 -0.00069 -0.00084 -0.00456 -0.00541 1.88953 A97 1.93587 0.00111 -0.00262 0.00275 0.00041 1.93628 A98 2.06136 0.00040 -0.00135 0.00082 -0.00018 2.06118 A99 1.81671 -0.00010 -0.00056 0.00030 -0.00073 1.81598 A100 1.84911 0.00013 -0.00010 0.00063 0.00018 1.84929 A101 2.23715 -0.00007 0.00039 -0.00033 0.00018 2.23733 A102 2.19690 -0.00007 -0.00026 -0.00039 -0.00052 2.19638 A103 2.04962 0.00064 -0.00106 0.00072 -0.00056 2.04906 A104 2.13730 -0.00113 0.00119 -0.00584 -0.00506 2.13223 A105 2.07664 0.00041 -0.00171 -0.00038 -0.00249 2.07415 A106 2.10323 -0.00012 0.00038 -0.00048 -0.00010 2.10313 A107 2.07956 0.00012 -0.00031 0.00059 0.00028 2.07985 A108 2.10037 -0.00000 -0.00007 -0.00009 -0.00016 2.10020 A109 2.07511 -0.00008 -0.00045 -0.00078 -0.00124 2.07387 A110 2.05058 0.00030 -0.00054 0.00141 0.00086 2.05144 A111 2.15699 -0.00022 0.00095 -0.00081 0.00013 2.15712 A112 1.94648 -0.00027 -0.00349 -0.00516 -0.00865 1.93784 A113 1.93499 0.00056 -0.00404 0.00029 -0.00376 1.93123 A114 1.98476 -0.00040 -0.00500 -0.00663 -0.01163 1.97313 A115 1.94211 0.00010 -0.00496 -0.00331 -0.00827 1.93385 A116 1.92398 0.00007 0.00142 -0.00261 -0.00153 1.92246 A117 1.86837 -0.00077 -0.00184 -0.00689 -0.00952 1.85885 A118 1.89366 0.00007 0.00067 0.00152 0.00218 1.89584 A119 1.89641 -0.00167 0.00032 -0.01120 -0.01088 1.88553 A120 1.89973 0.00055 0.00149 0.00502 0.00651 1.90624 A121 2.08238 0.00227 -0.00672 0.00550 -0.00122 2.08115 A122 2.09118 -0.00012 -0.00489 -0.00411 -0.00900 2.08218 A123 2.10441 -0.00057 -0.00647 -0.00700 -0.01347 2.09094 A124 2.29121 -0.00265 -0.00138 -0.01324 -0.01463 2.27659 A125 1.78822 -0.00020 -0.00210 -0.00527 -0.00744 1.78078 A126 2.04017 -0.00053 0.00457 -0.00049 0.00406 2.04423 A127 1.76348 0.00039 -0.00329 0.00045 -0.00287 1.76060 A128 2.02089 -0.00097 0.00322 -0.00401 -0.00082 2.02007 A129 1.76878 0.00053 -0.00256 0.00128 -0.00133 1.76745 A130 2.03899 0.00093 -0.00123 0.00750 0.00629 2.04528 A131 2.00422 -0.00003 0.00249 0.00106 0.00355 2.00777 A132 1.77672 0.00033 -0.00258 -0.00016 -0.00280 1.77392 A133 1.82220 -0.00007 -0.00256 -0.00189 -0.00450 1.81770 A134 2.07751 -0.00065 0.00448 -0.00031 0.00417 2.08168 A135 2.01570 -0.00023 0.00033 -0.00098 -0.00062 2.01508 A136 1.72588 0.00083 -0.00365 0.00224 -0.00146 1.72442 A137 2.02072 -0.00079 0.00221 -0.00287 -0.00064 2.02008 A138 1.86993 0.00078 -0.00103 0.00317 0.00209 1.87202 A139 1.67163 0.00072 -0.00444 0.00110 -0.00337 1.66826 A140 2.02424 -0.00048 0.00053 -0.00250 -0.00196 2.02227 A141 2.08809 -0.00024 0.00401 0.00174 0.00577 2.09386 A142 1.73829 0.00039 -0.00268 0.00057 -0.00213 1.73616 D1 -3.11470 -0.00139 0.00447 -0.06863 -0.06408 3.10441 D2 -0.01422 0.00094 -0.00353 0.04587 0.04230 0.02808 D3 3.11196 0.00135 -0.00434 0.06680 0.06246 -3.10877 D4 0.01124 -0.00096 0.00362 -0.04700 -0.04332 -0.03208 D5 -3.10107 -0.00010 0.00111 -0.00476 -0.00373 -3.10479 D6 0.02566 -0.00135 0.00511 -0.06317 -0.05805 -0.03239 D7 3.09610 0.00016 -0.00168 0.00803 0.00631 3.10241 D8 -0.05225 -0.00011 0.00051 -0.00715 -0.00668 -0.05892 D9 -0.03141 0.00135 -0.00553 0.06338 0.05784 0.02643 D10 3.10342 0.00108 -0.00334 0.04820 0.04486 -3.13490 D11 -0.00206 -0.00015 0.00136 -0.00707 -0.00571 -0.00776 D12 -3.14058 0.00007 -0.00040 0.00430 0.00389 -3.13669 D13 3.13056 -0.00030 0.00135 -0.01441 -0.01306 3.11751 D14 -0.00796 -0.00007 -0.00041 -0.00304 -0.00346 -0.01142 D15 -0.00208 0.00018 -0.00138 0.00820 0.00681 0.00473 D16 3.14040 -0.00001 -0.00068 -0.00040 -0.00107 3.13933 D17 -3.13229 0.00036 -0.00137 0.01749 0.01610 -3.11619 D18 0.01018 0.00017 -0.00067 0.00890 0.00822 0.01840 D19 -0.01038 0.00086 -0.00281 0.03987 0.03705 0.02667 D20 3.12020 0.00069 -0.00282 0.03088 0.02806 -3.13493 D21 0.00917 -0.00034 0.00088 -0.01685 -0.01598 -0.00680 D22 -3.13619 -0.00061 0.00305 -0.03081 -0.02777 3.11922 D23 0.02206 -0.00069 0.00330 -0.03315 -0.02985 -0.00779 D24 -3.11298 -0.00043 0.00117 -0.01842 -0.01726 -3.13024 D25 -3.11642 -0.00046 0.00149 -0.02163 -0.02012 -3.13655 D26 0.03172 -0.00020 -0.00065 -0.00690 -0.00753 0.02419 D27 -0.00181 0.00029 -0.00078 0.01496 0.01421 0.01240 D28 3.13894 0.00048 -0.00146 0.02327 0.02182 -3.12243 D29 3.13234 0.00017 -0.00562 0.00332 -0.00230 3.13004 D30 -0.00194 0.00007 -0.00576 -0.00051 -0.00627 -0.00822 D31 -0.00837 -0.00003 -0.00491 -0.00526 -0.01017 -0.01854 D32 3.14053 -0.00012 -0.00506 -0.00910 -0.01415 3.12638 D33 0.00068 -0.00000 -0.00006 -0.00071 -0.00077 -0.00009 D34 -3.13068 0.00009 0.00009 0.00183 0.00193 -3.12875 D35 3.13109 -0.00004 -0.00041 -0.00046 -0.00086 3.13022 D36 -0.00027 0.00005 -0.00026 0.00209 0.00183 0.00156 D37 -0.94328 0.00010 0.00265 0.00388 0.00653 -0.93675 D38 1.06529 0.00004 0.00291 0.00428 0.00721 1.07250 D39 -3.07451 0.00002 0.00238 0.00441 0.00678 -3.06773 D40 2.20951 0.00014 0.00301 0.00362 0.00662 2.21613 D41 -2.06510 0.00008 0.00327 0.00402 0.00730 -2.05780 D42 0.07828 0.00006 0.00273 0.00415 0.00687 0.08516 D43 3.06106 -0.00004 -0.00220 -0.00498 -0.00720 3.05386 D44 0.13342 0.00035 0.00823 0.02459 0.03285 0.16626 D45 -0.08993 -0.00013 -0.00231 -0.00732 -0.00964 -0.09957 D46 -3.01758 0.00026 0.00812 0.02226 0.03041 -2.98717 D47 -0.02169 0.00004 0.00080 0.00082 0.00163 -0.02006 D48 3.11650 0.00007 0.00157 0.00426 0.00584 3.12234 D49 3.13571 0.00001 -0.00004 -0.00281 -0.00283 3.13288 D50 -0.00928 0.00004 0.00074 0.00062 0.00137 -0.00791 D51 -3.03047 0.00006 0.00127 0.00244 0.00371 -3.02677 D52 -0.09514 -0.00051 -0.00856 -0.02677 -0.03530 -0.13044 D53 0.09538 0.00009 0.00210 0.00605 0.00815 0.10353 D54 3.03072 -0.00048 -0.00773 -0.02317 -0.03086 2.99985 D55 -3.09945 -0.00020 -0.01816 -0.02066 -0.03882 -3.13827 D56 0.04541 -0.00050 -0.01576 -0.03141 -0.04717 -0.00176 D57 0.04560 -0.00023 -0.01894 -0.02415 -0.04310 0.00250 D58 -3.09273 -0.00052 -0.01655 -0.03491 -0.05145 3.13901 D59 -2.19979 0.00021 -0.00306 -0.00072 -0.00377 -2.20356 D60 2.05779 0.00003 -0.00259 -0.00341 -0.00601 2.05179 D61 -0.07340 -0.00010 -0.00294 -0.00544 -0.00839 -0.08179 D62 0.93812 0.00024 -0.00224 0.00300 0.00078 0.93890 D63 -1.08748 0.00005 -0.00177 0.00031 -0.00146 -1.08893 D64 3.06451 -0.00007 -0.00212 -0.00173 -0.00384 3.06067 D65 3.14136 -0.00027 0.00005 -0.01010 -0.01005 3.13130 D66 0.03429 -0.00011 0.00156 -0.00398 -0.00242 0.03186 D67 -0.00341 0.00002 -0.00227 0.00035 -0.00191 -0.00532 D68 -3.11048 0.00018 -0.00076 0.00647 0.00572 -3.10476 D69 -0.68662 -0.00001 0.01118 -0.03783 -0.02675 -0.71337 D70 -2.70785 -0.00027 0.00756 -0.03483 -0.02722 -2.73508 D71 1.48648 0.00061 0.00971 -0.02409 -0.01429 1.47218 D72 1.42377 -0.00033 0.01143 -0.05059 -0.03920 1.38457 D73 -0.59746 -0.00058 0.00781 -0.04760 -0.03967 -0.63713 D74 -2.68632 0.00030 0.00997 -0.03685 -0.02674 -2.71306 D75 -2.81174 -0.00090 0.01190 -0.05436 -0.04260 -2.85434 D76 1.45021 -0.00115 0.00827 -0.05137 -0.04308 1.40714 D77 -0.63864 -0.00028 0.01043 -0.04062 -0.03014 -0.66879 D78 -1.82457 -0.00034 -0.00100 0.02113 0.02007 -1.80450 D79 0.30447 0.00001 -0.00230 0.02953 0.02718 0.33165 D80 2.40746 -0.00027 -0.00212 0.02676 0.02460 2.43206 D81 2.36740 0.00057 -0.00219 0.03679 0.03454 2.40194 D82 -1.78675 0.00092 -0.00349 0.04519 0.04165 -1.74509 D83 0.31625 0.00064 -0.00330 0.04242 0.03907 0.35532 D84 0.38073 -0.00101 -0.00079 0.02055 0.01977 0.40050 D85 2.50977 -0.00066 -0.00209 0.02895 0.02688 2.53665 D86 -1.67042 -0.00094 -0.00190 0.02619 0.02430 -1.64612 D87 0.57955 -0.00102 -0.01460 -0.07225 -0.08693 0.49261 D88 2.71176 -0.00066 -0.01488 -0.06406 -0.07866 2.63310 D89 -1.64657 -0.00038 -0.01448 -0.06683 -0.08150 -1.72808 D90 0.18430 -0.00030 -0.01327 -0.07917 -0.09246 0.09184 D91 -1.85934 -0.00021 -0.01079 -0.07782 -0.08837 -1.94770 D92 2.30994 -0.00079 -0.01189 -0.08469 -0.09639 2.21355 D93 2.20754 -0.00035 -0.01322 -0.07140 -0.08469 2.12285 D94 0.16390 -0.00026 -0.01074 -0.07005 -0.08060 0.08330 D95 -1.95001 -0.00084 -0.01184 -0.07693 -0.08862 -2.03863 D96 -2.00876 0.00065 -0.01429 -0.06325 -0.07775 -2.08652 D97 2.23078 0.00073 -0.01181 -0.06190 -0.07366 2.15712 D98 0.11687 0.00015 -0.01292 -0.06877 -0.08168 0.03519 D99 -2.74557 0.00002 0.00540 0.05043 0.05563 -2.68995 D100 -0.61277 0.00025 0.00444 0.05196 0.05626 -0.55650 D101 1.47835 0.00013 0.00564 0.05225 0.05789 1.53625 D102 1.53484 -0.00029 0.00536 0.04544 0.05074 1.58558 D103 -2.61554 -0.00005 0.00440 0.04697 0.05137 -2.56416 D104 -0.52442 -0.00018 0.00560 0.04726 0.05300 -0.47141 D105 -0.61360 0.00060 0.00646 0.05442 0.06086 -0.55274 D106 1.51921 0.00083 0.00550 0.05594 0.06149 1.58070 D107 -2.67286 0.00070 0.00670 0.05624 0.06312 -2.60974 D108 -1.46107 -0.00104 -0.02762 -0.13521 -0.16286 -1.62394 D109 0.69730 -0.00154 -0.02732 -0.14843 -0.17519 0.52211 D110 2.71348 -0.00194 -0.02787 -0.14627 -0.17467 2.53881 D111 2.84123 -0.00040 -0.01137 0.02745 0.01613 2.85736 D112 0.73231 -0.00035 -0.00861 0.02399 0.01542 0.74773 D113 -1.33949 -0.00002 -0.01026 0.03149 0.02118 -1.31831 D114 -1.41310 0.00006 -0.01094 0.03358 0.02262 -1.39048 D115 2.76117 0.00012 -0.00818 0.03012 0.02190 2.78307 D116 0.68938 0.00045 -0.00983 0.03762 0.02767 0.71704 D117 0.71973 0.00060 -0.01165 0.03768 0.02607 0.74580 D118 -1.38919 0.00065 -0.00888 0.03422 0.02536 -1.36383 D119 2.82220 0.00098 -0.01054 0.04172 0.03112 2.85332 D120 0.92765 0.00025 0.00296 -0.00223 0.00067 0.92832 D121 -1.24123 -0.00115 0.00572 -0.02442 -0.01886 -1.26009 D122 3.03825 -0.00008 0.00422 -0.01069 -0.00626 3.03200 D123 2.42532 0.00030 0.01093 0.07310 0.08433 2.50964 D124 0.28122 -0.00008 0.01132 0.06315 0.07460 0.35581 D125 -1.80302 0.00054 0.01300 0.07565 0.08877 -1.71425 D126 -1.80343 0.00020 0.01072 0.06890 0.07980 -1.72364 D127 2.33565 -0.00018 0.01110 0.05895 0.07007 2.40572 D128 0.25141 0.00043 0.01278 0.07144 0.08424 0.33565 D129 0.24059 -0.00005 0.00991 0.06656 0.07653 0.31713 D130 -1.90350 -0.00043 0.01030 0.05661 0.06681 -1.83670 D131 2.29544 0.00018 0.01198 0.06911 0.08098 2.37642 D132 -0.81495 0.00036 0.01305 0.05921 0.07228 -0.74267 D133 -2.93508 0.00102 0.01171 0.06766 0.07871 -2.85636 D134 1.35683 0.00061 0.01233 0.06559 0.07856 1.43540 D135 1.04771 -0.00007 -0.00501 0.02287 0.01784 1.06555 D136 -3.12521 -0.00006 -0.00193 0.02548 0.02356 -3.10165 D137 -1.03504 0.00000 -0.00385 0.02583 0.02197 -1.01308 D138 -1.08223 0.00005 -0.00435 0.02033 0.01589 -1.06635 D139 1.02803 0.00006 -0.00127 0.02294 0.02160 1.04963 D140 3.11820 0.00013 -0.00320 0.02329 0.02001 3.13821 D141 3.12216 0.00010 -0.00551 0.02560 0.02017 -3.14085 D142 -1.05076 0.00011 -0.00243 0.02821 0.02589 -1.02487 D143 1.03941 0.00017 -0.00436 0.02856 0.02430 1.06370 D144 -1.93855 -0.00013 -0.00382 -0.01496 -0.01881 -1.95736 D145 0.11924 -0.00036 -0.00318 -0.02088 -0.02415 0.09509 D146 2.26491 -0.00067 -0.00218 -0.02384 -0.02605 2.23886 D147 -3.03224 0.00018 -0.00761 0.05948 0.05185 -2.98039 D148 1.15005 0.00002 -0.00900 0.05594 0.04691 1.19696 D149 -0.94525 0.00037 -0.00887 0.06402 0.05512 -0.89013 D150 1.12926 0.00023 -0.00611 0.06129 0.05508 1.18434 D151 -0.97164 0.00007 -0.00750 0.05775 0.05014 -0.92149 D152 -3.06694 0.00043 -0.00737 0.06583 0.05835 -3.00859 D153 -0.90982 -0.00007 -0.00749 0.05524 0.04788 -0.86193 D154 -3.01071 -0.00023 -0.00888 0.05170 0.04295 -2.96777 D155 1.17717 0.00013 -0.00875 0.05977 0.05115 1.22832 D156 -1.31000 0.00022 0.00377 -0.00152 0.00208 -1.30792 D157 0.72153 0.00027 0.00247 -0.00281 -0.00089 0.72065 D158 2.86284 0.00003 0.00401 -0.00116 0.00260 2.86545 D159 2.85621 0.00057 0.01177 0.04793 0.05970 2.91591 D160 -0.29340 0.00025 0.01437 0.02991 0.04430 -0.24909 D161 -1.29118 0.00055 0.00909 0.05237 0.06152 -1.22966 D162 1.84239 0.00023 0.01169 0.03435 0.04612 1.88852 D163 0.73209 0.00035 0.01232 0.04122 0.05345 0.78555 D164 -2.41751 0.00003 0.01492 0.02321 0.03805 -2.37946 D165 1.55777 0.00012 0.00800 -0.00746 0.00053 1.55830 D166 -0.50756 -0.00059 0.00849 -0.01209 -0.00351 -0.51107 D167 -2.66660 0.00063 0.00577 -0.00083 0.00497 -2.66163 D168 1.72288 -0.00051 -0.00078 -0.01631 -0.01701 1.70587 D169 -1.20159 -0.00014 0.00976 0.01359 0.02337 -1.17822 D170 -2.44484 -0.00003 -0.00234 -0.00415 -0.00611 -2.45096 D171 0.91387 0.00034 0.00819 0.02575 0.03427 0.94814 D172 -0.38298 0.00004 -0.00413 -0.01453 -0.01904 -0.40203 D173 2.97573 0.00041 0.00641 0.01537 0.02134 2.99707 D174 1.41556 -0.00009 -0.00959 -0.03839 -0.04793 1.36763 D175 -0.61122 -0.00031 -0.00972 -0.04367 -0.05297 -0.66419 D176 -2.75564 -0.00074 -0.00679 -0.03963 -0.04625 -2.80189 D177 1.14036 0.00046 0.00259 0.01766 0.02025 1.16060 D178 -0.93963 0.00029 0.00279 0.01607 0.01887 -0.92077 D179 -3.04906 0.00020 0.00316 0.01474 0.01789 -3.03117 D180 -1.16199 0.00009 0.00041 -0.00250 -0.00209 -1.16408 D181 0.94174 0.00005 0.00036 -0.00280 -0.00245 0.93929 D182 3.03754 -0.00052 0.00152 -0.01045 -0.00891 3.02863 D183 3.04792 -0.00099 0.00184 -0.00798 -0.00617 3.04175 D184 0.81903 0.00079 -0.00363 0.00187 -0.00178 0.81725 D185 -1.41351 -0.00038 -0.00244 -0.00786 -0.01025 -1.42376 D186 -1.63332 0.00036 -0.00574 -0.00512 -0.01084 -1.64416 D187 0.60777 -0.00113 0.00057 -0.01259 -0.01200 0.59577 D188 2.83224 -0.00015 -0.00091 -0.00457 -0.00551 2.82673 D189 -3.08191 -0.00016 0.00141 -0.00111 0.00031 -3.08160 D190 0.93212 0.00044 -0.00396 -0.00130 -0.00523 0.92689 D191 -0.85698 -0.00053 0.00156 -0.00313 -0.00161 -0.85859 D192 0.85657 -0.00194 -0.01077 -0.04430 -0.05507 0.80149 D193 -1.43241 -0.00133 -0.01240 -0.04133 -0.05372 -1.48613 D194 3.07193 -0.00212 -0.00781 -0.04284 -0.05067 3.02125 D195 -3.13350 -0.00124 -0.00530 -0.02927 -0.03459 3.11509 D196 -1.29626 -0.00121 -0.00915 -0.03437 -0.04349 -1.33976 D197 0.91638 -0.00145 -0.00780 -0.03381 -0.04162 0.87476 D198 -2.98835 -0.00132 -0.00421 -0.02800 -0.03224 -3.02059 D199 1.07220 -0.00112 -0.00835 -0.02908 -0.03745 1.03475 D200 -1.12345 -0.00110 -0.00859 -0.02942 -0.03796 -1.16141 D201 1.59825 0.00091 0.01282 0.03643 0.04924 1.64749 D202 -0.68877 0.00169 0.01025 0.03960 0.04985 -0.63891 D203 -2.95449 0.00199 0.00686 0.03850 0.04538 -2.90911 D204 -1.53862 -0.00039 -0.00678 -0.01684 -0.02359 -1.56221 D205 0.67923 -0.00065 -0.00534 -0.01762 -0.02296 0.65627 D206 2.91713 -0.00098 -0.00220 -0.01693 -0.01917 2.89796 D207 2.88996 -0.00025 -0.00514 -0.01635 -0.02144 2.86852 D208 -1.22746 -0.00081 -0.00362 -0.01824 -0.02187 -1.24933 D209 0.99606 -0.00127 -0.00256 -0.01993 -0.02254 0.97353 Item Value Threshold Converged? Maximum Force 0.006181 0.002500 NO RMS Force 0.000843 0.001667 YES Maximum Displacement 0.698938 0.010000 NO RMS Displacement 0.157081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.249148 3.494163 -2.126997 2 1 0 4.215379 1.511352 1.367729 3 1 0 -7.709790 -0.698273 -3.806858 4 1 0 -6.275591 -0.634091 -1.822704 5 1 0 -9.109996 1.595784 0.326747 6 1 0 -9.568227 1.075524 -3.768214 7 1 0 -10.218920 -0.413029 -3.110214 8 1 0 4.358863 -2.712968 -0.800808 9 1 0 -6.528626 -1.537551 2.762459 10 1 0 5.293323 -0.937995 0.568440 11 1 0 -8.218250 -0.342815 1.791309 12 1 0 2.997352 -0.869100 -2.472031 13 1 0 -4.418910 0.428165 1.818638 14 1 0 5.819111 0.615901 -2.008740 15 1 0 -6.328141 1.611270 0.497576 16 1 0 1.884374 -2.149262 -0.640606 17 1 0 2.620601 -1.060136 0.569293 18 1 0 -4.721769 -2.555661 1.255757 19 1 0 -3.809972 -1.886326 2.645742 20 1 0 8.581314 5.920789 1.598246 21 1 0 7.178365 5.240526 2.403330 22 1 0 -12.754888 2.409267 -2.219993 23 1 0 -11.760485 1.416737 -3.247653 24 1 0 4.877623 -2.881779 -2.910040 25 1 0 -6.514361 0.534703 4.227067 26 1 0 -8.470047 1.804802 2.393251 27 6 0 8.489153 3.441683 -1.345742 28 6 0 5.102516 2.000308 0.983090 29 6 0 6.730437 3.324788 0.648678 30 6 0 6.748491 2.443769 -0.434538 31 6 0 7.735536 4.314979 0.650471 32 6 0 -8.074678 -0.217085 -2.899576 33 6 0 -7.268304 -0.197571 -1.831170 34 6 0 -8.859794 1.051584 -0.581551 35 6 0 -9.743369 1.086183 -1.602410 36 6 0 -10.987873 1.862024 -1.336703 37 6 0 -9.468538 0.377034 -2.918199 38 6 0 4.600798 -1.779965 -1.320076 39 6 0 -6.187655 -0.498209 2.621630 40 6 0 5.570197 -0.913035 -0.492561 41 6 0 -7.328069 0.288828 1.899777 42 6 0 3.385325 -0.823647 -1.447374 43 6 0 -5.028762 -0.461489 1.607593 44 6 0 5.290868 0.487076 -1.056529 45 6 0 -6.719047 0.578398 0.491750 46 6 0 2.269883 -1.138144 -0.465911 47 6 0 -4.154475 -1.691882 1.625717 48 7 0 7.604566 2.446185 -1.462820 49 7 0 8.618058 4.349366 -0.365307 50 7 0 5.682239 3.045732 1.513674 51 7 0 5.680058 1.587975 -0.212175 52 7 0 -7.656299 0.386614 -0.610686 53 7 0 7.837166 5.237929 1.637224 54 7 0 -11.894101 1.898328 -2.370122 55 8 0 9.058543 -2.540518 -0.454034 56 8 0 7.619225 -2.178401 1.570376 57 8 0 -1.027823 0.883444 -0.396263 58 8 0 -2.120326 -3.512922 -0.550798 59 8 0 -11.213973 2.435581 -0.269719 60 8 0 6.771798 -3.847600 -0.270345 61 8 0 0.168998 0.068973 1.754069 62 8 0 -1.484892 -3.197022 1.975318 63 8 0 3.876714 0.506326 -1.199710 64 8 0 -5.661356 -0.342390 0.330870 65 8 0 5.197868 -2.030346 -2.580038 66 8 0 -5.760578 0.068874 3.830875 67 8 0 -7.612872 1.443090 2.666921 68 8 0 6.948772 -1.236719 -0.644818 69 8 0 1.205504 -0.182015 -0.679772 70 8 0 -3.015215 -1.451262 0.766797 71 8 0 -0.697396 -1.639286 -0.060859 72 15 0 7.516478 -2.598170 0.011825 73 15 0 -0.054618 -0.168607 0.322150 74 15 0 -1.817138 -2.529218 0.703552 75 1 0 9.160044 -2.862635 -1.369404 76 1 0 7.676643 -2.970613 2.137063 77 1 0 -1.198486 0.668436 -1.332092 78 1 0 -2.718092 -4.236357 -0.286822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1000871 0.0155841 0.0147619 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6861.4721928609 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.59451659 A.U. after 13 cycles Convg = 0.3025D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003915179 RMS 0.000926555 Step number 7 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 6.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00231 0.00238 0.00432 0.00713 Eigenvalues --- 0.00805 0.01015 0.01226 0.01254 0.01318 Eigenvalues --- 0.01328 0.01398 0.01826 0.01833 0.01971 Eigenvalues --- 0.02099 0.02107 0.02177 0.02230 0.02261 Eigenvalues --- 0.02303 0.02322 0.02331 0.02363 0.02384 Eigenvalues --- 0.02394 0.02430 0.02522 0.02560 0.02597 Eigenvalues --- 0.02601 0.02718 0.02826 0.02886 0.02895 Eigenvalues --- 0.03055 0.03086 0.03208 0.03213 0.03618 Eigenvalues --- 0.03745 0.03766 0.04237 0.04279 0.04312 Eigenvalues --- 0.04960 0.04971 0.05100 0.05140 0.05220 Eigenvalues --- 0.05275 0.05305 0.05350 0.05399 0.05408 Eigenvalues --- 0.05412 0.05420 0.05454 0.05487 0.05492 Eigenvalues --- 0.05497 0.05513 0.05521 0.05551 0.05688 Eigenvalues --- 0.05804 0.05836 0.05984 0.06147 0.06186 Eigenvalues --- 0.06360 0.07123 0.07151 0.07610 0.07899 Eigenvalues --- 0.08394 0.08430 0.09695 0.09900 0.10146 Eigenvalues --- 0.11085 0.11545 0.11605 0.13036 0.13146 Eigenvalues --- 0.13348 0.13777 0.13800 0.13932 0.14072 Eigenvalues --- 0.14241 0.14360 0.14580 0.15323 0.15609 Eigenvalues --- 0.15731 0.15953 0.15979 0.15989 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16012 0.16044 Eigenvalues --- 0.16058 0.16622 0.16692 0.16799 0.16916 Eigenvalues --- 0.17685 0.18236 0.19370 0.19777 0.20169 Eigenvalues --- 0.20914 0.21306 0.21558 0.21700 0.21912 Eigenvalues --- 0.21966 0.22017 0.22099 0.22152 0.23215 Eigenvalues --- 0.23342 0.23544 0.23606 0.24183 0.24298 Eigenvalues --- 0.24901 0.24989 0.24995 0.24998 0.25000 Eigenvalues --- 0.25000 0.25002 0.25004 0.25040 0.25081 Eigenvalues --- 0.25355 0.25485 0.25841 0.27462 0.27502 Eigenvalues --- 0.27748 0.28077 0.28231 0.28274 0.33762 Eigenvalues --- 0.33931 0.34052 0.34064 0.34089 0.34100 Eigenvalues --- 0.34226 0.34233 0.34282 0.34293 0.34318 Eigenvalues --- 0.34350 0.34449 0.34494 0.34646 0.37061 Eigenvalues --- 0.37332 0.37896 0.38471 0.39157 0.39784 Eigenvalues --- 0.40132 0.40525 0.41164 0.41366 0.41440 Eigenvalues --- 0.43247 0.44044 0.44394 0.48393 0.48517 Eigenvalues --- 0.49267 0.49486 0.50362 0.50556 0.50729 Eigenvalues --- 0.51041 0.51267 0.51449 0.51493 0.51898 Eigenvalues --- 0.53085 0.53330 0.54969 0.55359 0.55585 Eigenvalues --- 0.55698 0.56548 0.56928 0.57503 0.58656 Eigenvalues --- 0.60855 0.61116 0.61149 0.62765 0.64950 Eigenvalues --- 0.71531 0.72077 0.76700 0.76815 0.76997 Eigenvalues --- 0.80109 0.90623 0.93224 0.94222 0.94869 Eigenvalues --- 0.95773 0.97772 0.99272 0.99485 0.99538 Eigenvalues --- 1.00041 1.01027 1.020871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.372 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.98428 0.08803 -0.04038 -0.03193 Cosine: 0.889 > 0.710 Length: 0.990 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.16181183 RMS(Int)= 0.00436111 Iteration 2 RMS(Cart)= 0.00969780 RMS(Int)= 0.00031427 Iteration 3 RMS(Cart)= 0.00008792 RMS(Int)= 0.00030427 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030427 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06206 -0.00190 0.00240 -0.00338 -0.00097 2.06108 R2 2.04758 -0.00151 0.00201 -0.00259 -0.00058 2.04700 R3 2.05958 -0.00259 0.00320 -0.00314 0.00006 2.05964 R4 2.04937 -0.00258 0.00292 -0.00298 -0.00006 2.04932 R5 2.05604 -0.00271 0.00307 -0.00386 -0.00079 2.05524 R6 2.08757 -0.00017 0.00035 -0.00015 0.00019 2.08776 R7 2.09081 -0.00042 0.00038 -0.00208 -0.00170 2.08911 R8 2.06894 -0.00001 -0.00002 -0.00098 -0.00100 2.06794 R9 2.08413 -0.00041 0.00031 -0.00170 -0.00139 2.08274 R10 2.07268 -0.00018 -0.00024 0.00072 0.00048 2.07316 R11 2.07282 -0.00037 0.00009 -0.00137 -0.00128 2.07153 R12 2.07226 -0.00021 0.00001 -0.00065 -0.00063 2.07162 R13 2.07693 -0.00023 0.00007 -0.00071 -0.00065 2.07629 R14 2.07211 -0.00016 -0.00010 0.00040 0.00030 2.07241 R15 2.08699 -0.00002 0.00028 0.00028 0.00056 2.08754 R16 2.07138 0.00002 -0.00010 -0.00011 -0.00022 2.07116 R17 2.07073 -0.00020 -0.00014 -0.00035 -0.00049 2.07024 R18 2.07424 -0.00038 -0.00004 -0.00083 -0.00087 2.07336 R19 2.06745 -0.00001 -0.00008 -0.00075 -0.00083 2.06662 R20 1.91000 -0.00245 0.00229 -0.00281 -0.00052 1.90948 R21 1.90941 -0.00250 0.00232 -0.00289 -0.00056 1.90885 R22 1.91278 -0.00259 0.00243 -0.00303 -0.00060 1.91219 R23 1.90838 -0.00246 0.00224 -0.00263 -0.00039 1.90799 R24 1.82864 0.00008 -0.00039 0.00012 -0.00027 1.82837 R25 1.83425 0.00163 -0.00028 0.00477 0.00449 1.83874 R26 1.83262 -0.00003 -0.00029 -0.00045 -0.00074 1.83189 R27 2.52632 0.00035 -0.00035 0.00045 0.00018 2.52650 R28 2.53657 0.00033 -0.00053 0.00083 0.00038 2.53696 R29 2.47151 0.00088 -0.00117 0.00253 0.00136 2.47286 R30 2.62681 -0.00129 0.00127 -0.00292 -0.00163 2.62517 R31 2.63878 0.00010 -0.00010 0.00030 0.00013 2.63890 R32 2.66626 -0.00009 0.00009 -0.00015 -0.00014 2.66612 R33 2.62176 -0.00156 0.00164 -0.00205 -0.00043 2.62133 R34 2.52845 0.00025 -0.00037 -0.00031 -0.00069 2.52775 R35 2.62078 -0.00138 0.00150 -0.00265 -0.00114 2.61964 R36 2.54365 0.00018 -0.00015 0.00027 0.00012 2.54378 R37 2.56045 -0.00175 0.00135 -0.00286 -0.00151 2.55894 R38 2.52977 0.00009 -0.00024 0.00021 -0.00002 2.52975 R39 2.86352 -0.00139 0.00210 -0.00227 -0.00023 2.86329 R40 2.66002 -0.00159 0.00259 -0.00194 0.00070 2.66072 R41 2.55222 -0.00022 -0.00012 -0.00133 -0.00145 2.55077 R42 2.59893 -0.00092 0.00103 -0.00165 -0.00056 2.59837 R43 2.81646 -0.00282 0.00450 -0.00146 0.00304 2.81950 R44 2.87197 -0.00103 0.00125 -0.00162 -0.00043 2.87154 R45 2.59830 -0.00369 0.00292 -0.00348 -0.00056 2.59775 R46 2.32870 -0.00037 -0.00030 -0.00009 -0.00039 2.32831 R47 2.91293 -0.00108 -0.00017 0.00091 0.00074 2.91367 R48 2.93250 0.00006 0.00043 -0.00117 -0.00076 2.93174 R49 2.67694 -0.00045 -0.00058 0.00171 0.00113 2.67807 R50 2.95248 0.00070 0.00133 0.00088 0.00176 2.95423 R51 2.91082 0.00052 0.00032 0.00792 0.00841 2.91924 R52 2.64983 0.00045 -0.00111 0.00314 0.00204 2.65187 R53 2.90083 0.00056 0.00001 -0.00217 -0.00214 2.89869 R54 2.69140 -0.00151 0.00310 0.00126 0.00436 2.69575 R55 2.95021 -0.00098 0.00014 -0.00800 -0.00823 2.94198 R56 2.67377 0.00136 -0.00069 0.00636 0.00567 2.67944 R57 2.86989 0.00026 -0.00089 0.00225 0.00137 2.87126 R58 2.71991 0.00023 0.00021 -0.00193 -0.00173 2.71818 R59 2.85253 0.00051 -0.00111 0.00097 -0.00013 2.85240 R60 2.70197 0.00041 0.00032 0.00210 0.00294 2.70491 R61 2.72303 -0.00027 0.00029 -0.00272 -0.00243 2.72060 R62 2.68627 0.00080 -0.00031 0.00188 0.00158 2.68785 R63 2.75835 -0.00061 0.00112 -0.00376 -0.00264 2.75571 R64 2.66742 0.00109 -0.00109 -0.00055 -0.00144 2.66598 R65 2.73379 -0.00179 0.00438 0.00266 0.00703 2.74082 R66 2.73427 -0.00133 0.00454 0.00367 0.00821 2.74247 R67 3.04610 -0.00325 0.00637 0.00498 0.01135 3.05746 R68 1.84378 -0.00331 0.00311 -0.00184 0.00126 1.84505 R69 3.05636 -0.00362 0.00651 0.00469 0.01120 3.06756 R70 1.84384 -0.00349 0.00314 -0.00193 0.00121 1.84505 R71 3.02949 -0.00329 0.00575 0.00434 0.01009 3.03959 R72 1.84297 -0.00318 0.00307 -0.00104 0.00204 1.84501 R73 3.06636 -0.00296 0.00668 0.00670 0.01339 3.07975 R74 1.84223 -0.00330 0.00312 -0.00154 0.00158 1.84381 R75 2.79988 -0.00176 0.00082 -0.00014 0.00069 2.80057 R76 2.77529 -0.00115 0.00057 -0.00054 0.00003 2.77532 R77 2.78614 -0.00109 0.00071 0.00013 0.00084 2.78698 R78 3.05120 -0.00361 0.00560 0.00430 0.00990 3.06110 R79 3.04236 -0.00392 0.00566 0.00299 0.00864 3.05100 R80 3.04790 -0.00327 0.00591 0.00400 0.00992 3.05782 R81 3.11819 -0.00085 0.00709 0.01145 0.01854 3.13673 R82 3.06469 -0.00283 0.00623 0.00596 0.01219 3.07689 A1 2.01968 0.00050 -0.00120 0.00241 0.00036 2.02005 A2 2.00815 0.00059 -0.00141 0.00404 0.00178 2.00993 A3 2.25371 -0.00090 0.00258 -0.00261 -0.00061 2.25310 A4 2.18905 -0.00048 0.00094 -0.00458 -0.00367 2.18538 A5 2.10780 0.00056 -0.00143 0.00520 0.00376 2.11155 A6 1.98426 0.00001 0.00055 0.00038 0.00088 1.98513 A7 2.02035 0.00050 -0.00075 0.00249 0.00165 2.02200 A8 1.94606 -0.00040 0.00083 -0.00060 0.00022 1.94627 A9 2.31663 -0.00010 -0.00008 -0.00179 -0.00178 2.31484 A10 2.21843 -0.00082 0.00176 -0.00344 -0.00170 2.21673 A11 1.82864 0.00058 -0.00081 0.00117 0.00034 1.82898 A12 2.23604 0.00024 -0.00094 0.00227 0.00136 2.23740 A13 2.07605 -0.00012 0.00026 -0.00111 -0.00089 2.07516 A14 2.13224 0.00008 -0.00013 0.00046 0.00034 2.13258 A15 2.07487 0.00004 -0.00012 0.00069 0.00057 2.07545 A16 2.05912 0.00037 -0.00098 0.00216 0.00118 2.06030 A17 2.06103 0.00014 -0.00053 0.00013 -0.00040 2.06063 A18 2.16298 -0.00051 0.00150 -0.00228 -0.00079 2.16219 A19 2.15526 -0.00079 0.00300 -0.00353 -0.00058 2.15468 A20 1.99610 0.00067 -0.00254 0.00401 0.00140 1.99750 A21 2.13177 0.00012 -0.00046 -0.00050 -0.00086 2.13091 A22 2.05755 0.00006 0.00001 0.00025 0.00019 2.05775 A23 2.04965 -0.00017 -0.00026 -0.00101 -0.00133 2.04832 A24 2.17593 0.00011 0.00025 0.00082 0.00118 2.17711 A25 2.00960 0.00095 -0.00247 0.00421 0.00174 2.01134 A26 2.12252 -0.00060 0.00131 -0.00310 -0.00180 2.12072 A27 2.15106 -0.00035 0.00116 -0.00112 0.00004 2.15110 A28 2.01540 0.00097 -0.00264 0.00345 0.00080 2.01620 A29 2.15299 -0.00013 0.00043 -0.00366 -0.00323 2.14976 A30 2.11479 -0.00083 0.00222 0.00022 0.00243 2.11722 A31 1.83047 0.00028 -0.00089 0.00259 0.00168 1.83216 A32 1.91811 -0.00037 0.00089 -0.00594 -0.00501 1.91309 A33 1.93352 -0.00014 0.00079 0.00130 0.00213 1.93565 A34 1.92412 -0.00030 0.00122 0.00038 0.00162 1.92573 A35 1.93993 -0.00020 0.00006 -0.00181 -0.00172 1.93821 A36 1.91628 0.00069 -0.00198 0.00328 0.00123 1.91751 A37 1.94296 0.00010 0.00083 -0.00569 -0.00485 1.93811 A38 1.97250 0.00011 -0.00043 0.00016 -0.00025 1.97225 A39 1.94375 -0.00012 0.00098 0.00222 0.00319 1.94694 A40 1.76199 0.00025 0.00007 -0.00376 -0.00375 1.75823 A41 1.88791 -0.00045 -0.00174 0.01103 0.00929 1.89720 A42 1.94561 0.00012 0.00015 -0.00407 -0.00391 1.94170 A43 1.88394 0.00061 -0.00029 0.00635 0.00661 1.89055 A44 1.91679 0.00015 -0.00019 0.00748 0.00785 1.92464 A45 1.94460 -0.00066 0.00143 -0.01271 -0.01188 1.93272 A46 1.80596 -0.00063 0.00012 0.00092 -0.00116 1.80480 A47 2.00096 -0.00071 -0.00024 -0.01824 -0.01788 1.98308 A48 1.90597 0.00126 -0.00092 0.01807 0.01796 1.92392 A49 1.92598 -0.00023 -0.00051 0.00331 0.00280 1.92877 A50 1.90733 -0.00013 0.00164 -0.00025 0.00138 1.90871 A51 1.92046 0.00022 0.00029 -0.00223 -0.00195 1.91851 A52 1.77348 0.00042 0.00154 -0.00478 -0.00330 1.77018 A53 2.00812 -0.00060 -0.00024 0.00609 0.00584 2.01397 A54 1.92213 0.00035 -0.00255 -0.00252 -0.00502 1.91710 A55 1.92621 -0.00018 0.00084 -0.00258 -0.00100 1.92521 A56 1.91156 -0.00054 -0.00159 -0.00233 -0.00330 1.90827 A57 1.93910 0.00018 0.00125 -0.00078 -0.00010 1.93900 A58 1.79813 0.00123 -0.00090 0.00271 -0.00093 1.79721 A59 1.88322 -0.00045 -0.00089 -0.00348 -0.00341 1.87982 A60 2.00007 -0.00019 0.00120 0.00639 0.00843 2.00850 A61 1.90522 0.00024 -0.00045 -0.00101 -0.00146 1.90376 A62 1.91285 -0.00010 -0.00058 0.00365 0.00305 1.91591 A63 1.89639 -0.00003 0.00031 -0.00057 -0.00025 1.89614 A64 1.97649 -0.00050 0.00084 -0.00358 -0.00270 1.97379 A65 1.86285 0.00012 0.00041 -0.00031 0.00004 1.86289 A66 1.90806 0.00028 -0.00052 0.00179 0.00129 1.90935 A67 1.88636 0.00033 -0.00113 -0.00147 -0.00276 1.88361 A68 1.91358 -0.00004 -0.00028 0.00178 0.00129 1.91487 A69 1.92787 -0.00028 0.00032 -0.00405 -0.00344 1.92443 A70 1.99153 -0.00031 0.00077 -0.00132 0.00025 1.99177 A71 1.83066 -0.00031 0.00033 0.00651 0.00582 1.83648 A72 1.91226 0.00059 0.00002 -0.00153 -0.00125 1.91101 A73 1.91616 0.00005 -0.00109 0.00308 0.00198 1.91814 A74 1.86395 -0.00024 -0.00138 0.00037 -0.00102 1.86293 A75 1.97164 -0.00034 0.00129 -0.00213 -0.00082 1.97082 A76 2.01796 0.00029 0.00116 -0.00232 -0.00113 2.01683 A77 1.80327 -0.00026 0.00110 -0.00223 -0.00118 1.80209 A78 1.89375 0.00050 -0.00089 0.00303 0.00216 1.89591 A79 1.88262 0.00023 -0.00051 0.00505 0.00459 1.88720 A80 1.93280 -0.00041 0.00132 0.00225 0.00324 1.93604 A81 1.92353 0.00010 0.00186 0.00305 0.00539 1.92892 A82 1.98922 0.00011 -0.00202 0.00360 0.00247 1.99169 A83 1.84846 -0.00105 0.00048 -0.01431 -0.01571 1.83275 A84 1.88531 0.00100 -0.00095 -0.00027 -0.00064 1.88466 A85 1.90583 0.00007 0.00059 0.00163 0.00217 1.90800 A86 1.92447 0.00001 0.00143 -0.00087 0.00053 1.92500 A87 1.90428 -0.00016 -0.00058 -0.00074 -0.00131 1.90298 A88 1.93983 -0.00012 0.00105 0.00064 0.00166 1.94149 A89 1.90508 -0.00011 -0.00087 -0.00093 -0.00179 1.90329 A90 1.88388 0.00031 -0.00163 0.00021 -0.00141 1.88247 A91 1.91466 -0.00002 0.00043 -0.00045 -0.00004 1.91462 A92 1.91564 -0.00015 -0.00006 0.00373 0.00366 1.91929 A93 1.91530 -0.00030 -0.00024 -0.00110 -0.00133 1.91397 A94 1.91606 0.00024 0.00115 0.00085 0.00198 1.91804 A95 1.91249 -0.00013 -0.00045 -0.00165 -0.00209 1.91040 A96 1.88953 0.00036 -0.00082 -0.00140 -0.00222 1.88731 A97 1.93628 0.00097 -0.00257 0.00386 0.00146 1.93774 A98 2.06118 0.00040 -0.00127 0.00155 0.00045 2.06163 A99 1.81598 -0.00001 -0.00052 -0.00030 -0.00091 1.81507 A100 1.84929 -0.00013 -0.00008 0.00011 0.00000 1.84929 A101 2.23733 0.00011 0.00019 0.00032 0.00051 2.23784 A102 2.19638 0.00003 -0.00010 -0.00024 -0.00036 2.19602 A103 2.04906 0.00018 -0.00084 0.00060 -0.00053 2.04853 A104 2.13223 -0.00006 0.00096 -0.00575 -0.00534 2.12689 A105 2.07415 -0.00017 -0.00100 -0.00223 -0.00375 2.07040 A106 2.10313 -0.00011 0.00037 -0.00106 -0.00069 2.10244 A107 2.07985 0.00011 -0.00028 0.00104 0.00076 2.08061 A108 2.10020 0.00000 -0.00009 0.00003 -0.00007 2.10014 A109 2.07387 0.00009 -0.00027 -0.00017 -0.00046 2.07341 A110 2.05144 0.00031 -0.00069 0.00208 0.00138 2.05282 A111 2.15712 -0.00041 0.00095 -0.00210 -0.00117 2.15596 A112 1.93784 0.00022 -0.00308 -0.00173 -0.00481 1.93303 A113 1.93123 0.00006 -0.00364 0.00118 -0.00246 1.92878 A114 1.97313 -0.00014 -0.00378 -0.00282 -0.00660 1.96653 A115 1.93385 -0.00026 -0.00412 -0.00253 -0.00665 1.92720 A116 1.92246 -0.00018 0.00085 -0.00241 -0.00169 1.92077 A117 1.85885 0.00069 -0.00161 -0.00410 -0.00703 1.85182 A118 1.89584 -0.00067 0.00102 -0.00271 -0.00170 1.89415 A119 1.88553 -0.00248 0.00096 -0.02356 -0.02260 1.86293 A120 1.90624 0.00056 0.00124 0.00777 0.00901 1.91525 A121 2.08115 -0.00034 -0.00488 0.00490 0.00002 2.08118 A122 2.08218 -0.00067 -0.00372 -0.00415 -0.00787 2.07431 A123 2.09094 -0.00002 -0.00481 -0.00392 -0.00873 2.08221 A124 2.27659 -0.00314 -0.00063 -0.01907 -0.01970 2.25689 A125 1.78078 0.00067 -0.00221 -0.00088 -0.00323 1.77754 A126 2.04423 -0.00076 0.00388 -0.00230 0.00159 2.04582 A127 1.76060 0.00093 -0.00326 0.00346 0.00009 1.76069 A128 2.02007 -0.00032 0.00271 -0.00350 -0.00078 2.01929 A129 1.76745 0.00078 -0.00279 0.00310 0.00018 1.76763 A130 2.04528 -0.00085 0.00038 0.00117 0.00159 2.04688 A131 2.00777 -0.00005 0.00206 0.00176 0.00381 2.01158 A132 1.77392 0.00058 -0.00222 0.00240 0.00006 1.77398 A133 1.81770 0.00038 -0.00223 -0.00059 -0.00291 1.81479 A134 2.08168 -0.00098 0.00392 -0.00398 -0.00006 2.08162 A135 2.01508 -0.00004 0.00036 -0.00077 -0.00037 2.01471 A136 1.72442 0.00032 -0.00306 0.00166 -0.00148 1.72294 A137 2.02008 -0.00083 0.00231 -0.00550 -0.00316 2.01691 A138 1.87202 0.00031 -0.00102 0.00404 0.00290 1.87492 A139 1.66826 0.00072 -0.00396 0.00238 -0.00164 1.66662 A140 2.02227 -0.00015 0.00081 -0.00242 -0.00160 2.02067 A141 2.09386 -0.00071 0.00339 -0.00069 0.00273 2.09659 A142 1.73616 0.00105 -0.00282 0.00442 0.00154 1.73770 D1 3.10441 0.00227 0.00290 0.04633 0.04919 -3.12959 D2 0.02808 -0.00151 -0.00232 -0.03011 -0.03242 -0.00434 D3 -3.10877 -0.00219 -0.00288 -0.04503 -0.04794 3.12647 D4 -0.03208 0.00157 0.00231 0.03095 0.03323 0.00115 D5 -3.10479 0.00015 0.00100 0.00520 0.00631 -3.09848 D6 -0.03239 0.00168 0.00295 0.02203 0.02497 -0.00742 D7 3.10241 -0.00014 -0.00110 -0.00069 -0.00173 3.10068 D8 -0.05892 0.00028 0.00008 0.00956 0.00969 -0.04923 D9 0.02643 -0.00155 -0.00298 -0.01622 -0.01919 0.00724 D10 -3.13490 -0.00113 -0.00180 -0.00597 -0.00777 3.14051 D11 -0.00776 0.00025 0.00096 0.00469 0.00567 -0.00210 D12 -3.13669 0.00006 0.00015 0.00505 0.00520 -3.13149 D13 3.11751 0.00051 0.00091 0.01027 0.01119 3.12870 D14 -0.01142 0.00032 0.00010 0.01062 0.01072 -0.00069 D15 0.00473 -0.00027 -0.00104 -0.00532 -0.00636 -0.00162 D16 3.13933 0.00007 -0.00071 0.00099 0.00027 3.13960 D17 -3.11619 -0.00059 -0.00099 -0.01241 -0.01338 -3.12957 D18 0.01840 -0.00025 -0.00066 -0.00610 -0.00675 0.01165 D19 0.02667 -0.00123 -0.00183 -0.01998 -0.02178 0.00489 D20 -3.13493 -0.00091 -0.00189 -0.01309 -0.01498 3.13328 D21 -0.00680 0.00053 0.00058 0.01095 0.01153 0.00473 D22 3.11922 0.00076 0.00158 0.01049 0.01209 3.13132 D23 -0.00779 0.00066 0.00158 0.00261 0.00421 -0.00358 D24 -3.13024 0.00024 0.00043 -0.00733 -0.00687 -3.13711 D25 -3.13655 0.00048 0.00074 0.00303 0.00377 -3.13278 D26 0.02419 0.00006 -0.00041 -0.00691 -0.00731 0.01688 D27 0.01240 -0.00049 -0.00038 -0.00991 -0.01032 0.00208 D28 -3.12243 -0.00082 -0.00070 -0.01601 -0.01673 -3.13915 D29 3.13004 0.00009 -0.00464 0.00466 0.00002 3.13007 D30 -0.00822 0.00007 -0.00472 0.00116 -0.00356 -0.01178 D31 -0.01854 0.00043 -0.00431 0.01096 0.00664 -0.01190 D32 3.12638 0.00041 -0.00439 0.00745 0.00306 3.12944 D33 -0.00009 0.00003 -0.00010 -0.00002 -0.00012 -0.00020 D34 -3.12875 0.00006 0.00027 0.00241 0.00268 -3.12607 D35 3.13022 -0.00001 -0.00053 -0.00029 -0.00082 3.12940 D36 0.00156 0.00003 -0.00017 0.00213 0.00197 0.00354 D37 -0.93675 0.00005 0.00177 0.00398 0.00574 -0.93102 D38 1.07250 0.00000 0.00188 0.00390 0.00581 1.07831 D39 -3.06773 0.00002 0.00148 0.00409 0.00555 -3.06218 D40 2.21613 0.00008 0.00220 0.00425 0.00644 2.22256 D41 -2.05780 0.00004 0.00232 0.00417 0.00650 -2.05130 D42 0.08516 0.00005 0.00191 0.00435 0.00625 0.09140 D43 3.05386 -0.00007 -0.00116 -0.00721 -0.00839 3.04547 D44 0.16626 0.00019 0.00570 0.02628 0.03201 0.19827 D45 -0.09957 -0.00012 -0.00149 -0.00948 -0.01097 -0.11053 D46 -2.98717 0.00015 0.00536 0.02401 0.02944 -2.95773 D47 -0.02006 -0.00006 0.00055 -0.00245 -0.00187 -0.02193 D48 3.12234 -0.00001 0.00090 0.00292 0.00386 3.12620 D49 3.13288 -0.00018 0.00050 -0.00922 -0.00869 3.12419 D50 -0.00791 -0.00013 0.00086 -0.00384 -0.00296 -0.01087 D51 -3.02677 0.00005 0.00110 0.00376 0.00486 -3.02191 D52 -0.13044 -0.00019 -0.00539 -0.02913 -0.03445 -0.16490 D53 0.10353 0.00017 0.00114 0.01051 0.01166 0.11519 D54 2.99985 -0.00007 -0.00534 -0.02238 -0.02766 2.97220 D55 -3.13827 -0.00016 -0.01342 -0.02106 -0.03447 3.11045 D56 -0.00176 0.00011 -0.01197 -0.01965 -0.03162 -0.03339 D57 0.00250 -0.00021 -0.01378 -0.02653 -0.04031 -0.03781 D58 3.13901 0.00006 -0.01234 -0.02512 -0.03747 3.10154 D59 -2.20356 0.00010 -0.00257 0.00083 -0.00173 -2.20530 D60 2.05179 -0.00004 -0.00200 -0.00206 -0.00407 2.04772 D61 -0.08179 0.00000 -0.00223 -0.00358 -0.00581 -0.08760 D62 0.93890 0.00016 -0.00220 0.00665 0.00447 0.94337 D63 -1.08893 0.00001 -0.00164 0.00376 0.00213 -1.08681 D64 3.06067 0.00006 -0.00187 0.00224 0.00039 3.06106 D65 3.13130 0.00006 0.00008 -0.00555 -0.00547 3.12584 D66 0.03186 0.00009 0.00099 -0.00009 0.00092 0.03278 D67 -0.00532 -0.00021 -0.00131 -0.00692 -0.00823 -0.01356 D68 -3.10476 -0.00018 -0.00039 -0.00145 -0.00185 -3.10661 D69 -0.71337 -0.00003 0.00514 -0.01339 -0.00826 -0.72163 D70 -2.73508 -0.00001 0.00271 -0.01201 -0.00929 -2.74437 D71 1.47218 -0.00040 0.00491 -0.00887 -0.00394 1.46824 D72 1.38457 0.00028 0.00506 -0.01789 -0.01282 1.37175 D73 -0.63713 0.00031 0.00264 -0.01650 -0.01385 -0.65098 D74 -2.71306 -0.00009 0.00484 -0.01336 -0.00850 -2.72156 D75 -2.85434 0.00036 0.00457 -0.01996 -0.01540 -2.86974 D76 1.40714 0.00039 0.00214 -0.01858 -0.01643 1.39071 D77 -0.66879 -0.00001 0.00434 -0.01544 -0.01108 -0.67987 D78 -1.80450 0.00015 0.00138 0.00383 0.00519 -1.79931 D79 0.33165 -0.00014 0.00089 0.00533 0.00621 0.33786 D80 2.43206 -0.00002 0.00103 0.00519 0.00622 2.43828 D81 2.40194 -0.00017 0.00056 0.01268 0.01323 2.41517 D82 -1.74509 -0.00045 0.00007 0.01418 0.01424 -1.73085 D83 0.35532 -0.00033 0.00021 0.01405 0.01426 0.36957 D84 0.40050 0.00017 0.00248 0.00363 0.00610 0.40660 D85 2.53665 -0.00011 0.00199 0.00513 0.00711 2.54377 D86 -1.64612 0.00001 0.00213 0.00500 0.00713 -1.63900 D87 0.49261 -0.00051 -0.01041 -0.10244 -0.11287 0.37974 D88 2.63310 -0.00077 -0.00992 -0.10069 -0.11056 2.52254 D89 -1.72808 -0.00066 -0.01073 -0.10120 -0.11196 -1.84003 D90 0.09184 -0.00029 -0.00722 -0.11874 -0.12604 -0.03420 D91 -1.94770 -0.00024 -0.00527 -0.11634 -0.12129 -2.06900 D92 2.21355 -0.00046 -0.00574 -0.12348 -0.12891 2.08463 D93 2.12285 -0.00016 -0.00751 -0.10709 -0.11482 2.00803 D94 0.08330 -0.00011 -0.00556 -0.10469 -0.11007 -0.02677 D95 -2.03863 -0.00033 -0.00603 -0.11182 -0.11769 -2.15632 D96 -2.08652 0.00060 -0.00870 -0.09404 -0.10313 -2.18964 D97 2.15712 0.00064 -0.00675 -0.09164 -0.09838 2.05874 D98 0.03519 0.00043 -0.00721 -0.09877 -0.10600 -0.07081 D99 -2.68995 0.00029 0.00179 0.08566 0.08703 -2.60291 D100 -0.55650 0.00027 0.00112 0.08599 0.08683 -0.46967 D101 1.53625 0.00062 0.00177 0.08771 0.08935 1.62559 D102 1.58558 -0.00016 0.00215 0.07466 0.07660 1.66217 D103 -2.56416 -0.00018 0.00148 0.07499 0.07640 -2.48777 D104 -0.47141 0.00017 0.00213 0.07671 0.07891 -0.39250 D105 -0.55274 0.00039 0.00284 0.08640 0.08920 -0.46354 D106 1.58070 0.00036 0.00217 0.08673 0.08900 1.66970 D107 -2.60974 0.00071 0.00282 0.08844 0.09151 -2.51822 D108 -1.62394 -0.00117 -0.01615 -0.20863 -0.22493 -1.84886 D109 0.52211 -0.00141 -0.01556 -0.22426 -0.23871 0.28340 D110 2.53881 -0.00177 -0.01620 -0.22194 -0.23910 2.29971 D111 2.85736 0.00029 -0.00698 0.01481 0.00783 2.86520 D112 0.74773 0.00037 -0.00513 0.01358 0.00845 0.75617 D113 -1.31831 -0.00023 -0.00539 0.01258 0.00718 -1.31112 D114 -1.39048 0.00019 -0.00618 0.01610 0.00993 -1.38054 D115 2.78307 0.00026 -0.00433 0.01487 0.01054 2.79362 D116 0.71704 -0.00033 -0.00459 0.01387 0.00928 0.72632 D117 0.74580 -0.00011 -0.00682 0.01931 0.01251 0.75832 D118 -1.36383 -0.00004 -0.00497 0.01808 0.01312 -1.35071 D119 2.85332 -0.00063 -0.00523 0.01708 0.01186 2.86518 D120 0.92832 0.00033 0.00023 0.01392 0.01414 0.94246 D121 -1.26009 0.00092 0.00087 0.00656 0.00741 -1.25268 D122 3.03200 0.00052 0.00081 0.01057 0.01142 3.04342 D123 2.50964 0.00005 0.00541 0.10572 0.11162 2.62126 D124 0.35581 0.00033 0.00545 0.09661 0.10228 0.45810 D125 -1.71425 -0.00027 0.00755 0.10437 0.11201 -1.60225 D126 -1.72364 0.00025 0.00514 0.10313 0.10854 -1.61510 D127 2.40572 0.00052 0.00518 0.09402 0.09919 2.50491 D128 0.33565 -0.00007 0.00728 0.10178 0.10892 0.44457 D129 0.31713 0.00039 0.00412 0.10379 0.10800 0.42512 D130 -1.83670 0.00067 0.00416 0.09468 0.09865 -1.73804 D131 2.37642 0.00008 0.00625 0.10244 0.10838 2.48480 D132 -0.74267 0.00085 0.00793 0.10303 0.11097 -0.63170 D133 -2.85636 0.00125 0.00669 0.10893 0.11445 -2.74191 D134 1.43540 0.00012 0.00768 0.10426 0.11310 1.54850 D135 1.06555 -0.00010 -0.00203 0.00186 -0.00019 1.06536 D136 -3.10165 -0.00008 0.00026 0.00375 0.00402 -3.09763 D137 -1.01308 -0.00009 -0.00119 0.00312 0.00193 -1.01114 D138 -1.06635 0.00000 -0.00160 0.00297 0.00133 -1.06502 D139 1.04963 0.00002 0.00069 0.00486 0.00555 1.05518 D140 3.13821 0.00001 -0.00076 0.00424 0.00345 -3.14152 D141 -3.14085 -0.00002 -0.00231 0.00442 0.00212 -3.13874 D142 -1.02487 -0.00000 -0.00002 0.00631 0.00634 -1.01854 D143 1.06370 -0.00002 -0.00147 0.00568 0.00424 1.06795 D144 -1.95736 -0.00012 -0.00327 -0.00453 -0.00780 -1.96516 D145 0.09509 0.00021 -0.00342 -0.00618 -0.00962 0.08547 D146 2.23886 -0.00015 -0.00244 -0.00966 -0.01211 2.22676 D147 -2.98039 -0.00001 -0.00301 -0.01532 -0.01839 -2.99878 D148 1.19696 -0.00003 -0.00418 -0.01765 -0.02191 1.17505 D149 -0.89013 -0.00024 -0.00382 -0.01531 -0.01920 -0.90933 D150 1.18434 -0.00018 -0.00187 -0.01383 -0.01595 1.16839 D151 -0.92149 -0.00021 -0.00304 -0.01616 -0.01947 -0.94096 D152 -3.00859 -0.00041 -0.00268 -0.01382 -0.01676 -3.02535 D153 -0.86193 0.00000 -0.00277 -0.02017 -0.02261 -0.88455 D154 -2.96777 -0.00003 -0.00395 -0.02250 -0.02613 -2.99390 D155 1.22832 -0.00023 -0.00359 -0.02016 -0.02342 1.20490 D156 -1.30792 0.00017 0.00333 -0.01171 -0.00873 -1.31665 D157 0.72065 0.00025 0.00234 -0.01181 -0.01044 0.71021 D158 2.86545 0.00002 0.00346 -0.01036 -0.00735 2.85810 D159 2.91591 -0.00016 0.00804 0.03841 0.04646 2.96238 D160 -0.24909 0.00034 0.00944 0.05057 0.06001 -0.18908 D161 -1.22966 -0.00009 0.00634 0.04113 0.04749 -1.18217 D162 1.88852 0.00041 0.00774 0.05329 0.06104 1.94956 D163 0.78555 0.00010 0.00781 0.03903 0.04682 0.83237 D164 -2.37946 0.00061 0.00921 0.05119 0.06037 -2.31909 D165 1.55830 0.00003 0.00516 -0.00390 0.00128 1.55958 D166 -0.51107 0.00030 0.00519 -0.00516 0.00004 -0.51103 D167 -2.66163 -0.00014 0.00367 -0.00274 0.00094 -2.66069 D168 1.70587 -0.00017 0.00026 -0.03305 -0.03266 1.67321 D169 -1.17822 0.00006 0.00721 0.00052 0.00779 -1.17044 D170 -2.45096 -0.00009 -0.00082 -0.02212 -0.02234 -2.47329 D171 0.94814 0.00013 0.00612 0.01145 0.01810 0.96624 D172 -0.40203 -0.00068 -0.00223 -0.03799 -0.04085 -0.44288 D173 2.99707 -0.00045 0.00471 -0.00442 -0.00041 2.99666 D174 1.36763 -0.00033 -0.00553 -0.05800 -0.06341 1.30422 D175 -0.66419 -0.00007 -0.00608 -0.05758 -0.06279 -0.72698 D176 -2.80189 -0.00014 -0.00337 -0.05358 -0.05657 -2.85845 D177 1.16060 0.00022 0.00144 0.02437 0.02580 1.18640 D178 -0.92077 0.00029 0.00160 0.02338 0.02500 -0.89577 D179 -3.03117 0.00032 0.00186 0.02302 0.02487 -3.00630 D180 -1.16408 -0.00003 0.00028 -0.00556 -0.00528 -1.16936 D181 0.93929 -0.00033 0.00038 -0.00783 -0.00746 0.93183 D182 3.02863 0.00010 0.00100 -0.00860 -0.00760 3.02103 D183 3.04175 -0.00066 0.00211 -0.00947 -0.00745 3.03430 D184 0.81725 -0.00027 -0.00216 -0.00269 -0.00487 0.81239 D185 -1.42376 0.00058 -0.00265 -0.00550 -0.00805 -1.43181 D186 -1.64416 0.00042 -0.00460 -0.00728 -0.01180 -1.65596 D187 0.59577 -0.00026 0.00041 -0.01321 -0.01279 0.58298 D188 2.82673 -0.00095 0.00052 -0.01154 -0.01111 2.81562 D189 -3.08160 -0.00044 0.00129 -0.00369 -0.00238 -3.08398 D190 0.92689 0.00040 -0.00333 -0.00162 -0.00490 0.92199 D191 -0.85859 -0.00023 0.00146 -0.00396 -0.00257 -0.86115 D192 0.80149 -0.00161 -0.00647 -0.06399 -0.07045 0.73104 D193 -1.48613 -0.00099 -0.00853 -0.05974 -0.06824 -1.55437 D194 3.02125 -0.00240 -0.00384 -0.06590 -0.06979 2.95147 D195 3.11509 -0.00137 -0.00267 -0.03930 -0.04207 3.07303 D196 -1.33976 -0.00024 -0.00693 -0.03856 -0.04539 -1.38515 D197 0.87476 -0.00058 -0.00537 -0.03988 -0.04525 0.82952 D198 -3.02059 -0.00126 -0.00192 -0.04015 -0.04212 -3.06271 D199 1.03475 -0.00102 -0.00538 -0.04183 -0.04724 0.98751 D200 -1.16141 -0.00065 -0.00583 -0.03979 -0.04553 -1.20695 D201 1.64749 0.00057 0.00905 0.04991 0.05893 1.70642 D202 -0.63891 0.00157 0.00613 0.05588 0.06201 -0.57691 D203 -2.90911 0.00176 0.00345 0.05484 0.05833 -2.85078 D204 -1.56221 -0.00048 -0.00476 -0.02541 -0.03009 -1.59230 D205 0.65627 -0.00027 -0.00358 -0.02411 -0.02769 0.62858 D206 2.89796 -0.00128 -0.00069 -0.02830 -0.02906 2.86890 D207 2.86852 -0.00024 -0.00376 -0.02530 -0.02894 2.83957 D208 -1.24933 -0.00110 -0.00202 -0.03077 -0.03280 -1.28214 D209 0.97353 -0.00087 -0.00107 -0.03065 -0.03182 0.94170 Item Value Threshold Converged? Maximum Force 0.003915 0.002500 NO RMS Force 0.000927 0.001667 YES Maximum Displacement 0.592337 0.010000 NO RMS Displacement 0.165765 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 9.083763 3.729525 -2.082522 2 1 0 4.144356 1.456611 1.369124 3 1 0 -7.714422 -0.402756 -3.819343 4 1 0 -6.266990 -0.527763 -1.847022 5 1 0 -9.062884 1.535357 0.507638 6 1 0 -9.552643 1.371002 -3.614681 7 1 0 -10.216642 -0.159091 -3.074462 8 1 0 4.448222 -2.729605 -0.810550 9 1 0 -6.330145 -1.618736 2.872845 10 1 0 5.242524 -0.918209 0.600088 11 1 0 -8.079444 -0.583629 1.816898 12 1 0 3.123700 -0.937551 -2.559301 13 1 0 -4.310873 0.332450 1.749468 14 1 0 5.885194 0.618562 -1.963243 15 1 0 -6.274939 1.535766 0.620253 16 1 0 1.960479 -2.232190 -0.764973 17 1 0 2.605910 -1.106715 0.464920 18 1 0 -4.676221 -2.650853 1.206368 19 1 0 -3.663262 -1.982785 2.524055 20 1 0 8.239789 6.110801 1.638307 21 1 0 6.872871 5.347785 2.429237 22 1 0 -12.701084 2.636785 -1.943949 23 1 0 -11.706711 1.757665 -3.069127 24 1 0 5.154603 -2.930697 -2.841816 25 1 0 -6.315119 0.689506 4.068782 26 1 0 -8.566040 1.450325 2.576778 27 6 0 8.348211 3.608559 -1.286337 28 6 0 5.008161 1.990738 0.992396 29 6 0 6.564084 3.403011 0.677483 30 6 0 6.646230 2.521437 -0.402397 31 6 0 7.505304 4.453971 0.686666 32 6 0 -8.068293 -0.000958 -2.870001 33 6 0 -7.255451 -0.083268 -1.809533 34 6 0 -8.825269 1.070291 -0.446354 35 6 0 -9.714717 1.203492 -1.452897 36 6 0 -10.951828 1.964796 -1.112186 37 6 0 -9.456694 0.604128 -2.825204 38 6 0 4.691512 -1.793542 -1.322512 39 6 0 -6.043433 -0.578703 2.647386 40 6 0 5.584792 -0.896847 -0.442007 41 6 0 -7.252666 0.123973 1.948851 42 6 0 3.459301 -0.871371 -1.517780 43 6 0 -4.939587 -0.549957 1.567068 44 6 0 5.308006 0.488380 -1.039879 45 6 0 -6.675806 0.508462 0.554893 46 6 0 2.308701 -1.208745 -0.584568 47 6 0 -4.079144 -1.789599 1.531231 48 7 0 7.514452 2.571834 -1.418715 49 7 0 8.398480 4.536092 -0.317080 50 7 0 5.531901 3.058710 1.537850 51 7 0 5.626698 1.606342 -0.190599 52 7 0 -7.633084 0.391512 -0.538935 53 7 0 7.539719 5.382907 1.671332 54 7 0 -11.844279 2.136817 -2.143521 55 8 0 9.107809 -2.457512 -0.222502 56 8 0 7.598536 -2.082852 1.755570 57 8 0 -1.025539 0.773821 -0.630325 58 8 0 -2.160614 -3.606388 -0.814496 59 8 0 -11.178172 2.415022 0.012139 60 8 0 6.825541 -3.791874 -0.088171 61 8 0 0.122030 -0.058461 1.549174 62 8 0 -1.463386 -3.368747 1.707916 63 8 0 3.903243 0.472742 -1.262308 64 8 0 -5.634609 -0.414826 0.323073 65 8 0 5.356091 -2.029954 -2.551669 66 8 0 -5.604656 0.078301 3.807169 67 8 0 -7.642777 1.219048 2.760676 68 8 0 6.981873 -1.179192 -0.500670 69 8 0 1.225597 -0.284834 -0.861836 70 8 0 -2.998065 -1.562027 0.590157 71 8 0 -0.695511 -1.759683 -0.306495 72 15 0 7.546419 -2.528477 0.195520 73 15 0 -0.063947 -0.282121 0.109633 74 15 0 -1.813859 -2.657549 0.464367 75 1 0 9.239478 -2.798780 -1.127747 76 1 0 7.637571 -2.868069 2.334527 77 1 0 -1.163749 0.560651 -1.573028 78 1 0 -2.711286 -4.362817 -0.537788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0982533 0.0157908 0.0148561 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6863.8789651616 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.59676761 A.U. after 12 cycles Convg = 0.7433D-08 -V/T = 2.0076 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007709285 RMS 0.001322394 Step number 8 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 7.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00230 0.00238 0.00449 0.00582 Eigenvalues --- 0.00804 0.01035 0.01220 0.01253 0.01320 Eigenvalues --- 0.01369 0.01399 0.01826 0.01834 0.01976 Eigenvalues --- 0.02101 0.02145 0.02176 0.02229 0.02262 Eigenvalues --- 0.02313 0.02323 0.02355 0.02367 0.02388 Eigenvalues --- 0.02396 0.02508 0.02517 0.02572 0.02596 Eigenvalues --- 0.02602 0.02718 0.02834 0.02885 0.02894 Eigenvalues --- 0.03055 0.03122 0.03207 0.03216 0.03744 Eigenvalues --- 0.03773 0.03939 0.04242 0.04265 0.04440 Eigenvalues --- 0.04937 0.04971 0.05100 0.05172 0.05235 Eigenvalues --- 0.05278 0.05317 0.05354 0.05399 0.05411 Eigenvalues --- 0.05421 0.05434 0.05454 0.05491 0.05497 Eigenvalues --- 0.05508 0.05521 0.05551 0.05560 0.05676 Eigenvalues --- 0.05758 0.05810 0.05940 0.06149 0.06229 Eigenvalues --- 0.06329 0.07112 0.07145 0.07597 0.07884 Eigenvalues --- 0.08395 0.08477 0.09672 0.09908 0.10109 Eigenvalues --- 0.11095 0.11553 0.11607 0.12979 0.13225 Eigenvalues --- 0.13358 0.13770 0.13793 0.13895 0.14050 Eigenvalues --- 0.14255 0.14393 0.14578 0.15250 0.15588 Eigenvalues --- 0.15703 0.15881 0.15986 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16011 0.16021 0.16037 Eigenvalues --- 0.16105 0.16633 0.16698 0.16761 0.16877 Eigenvalues --- 0.17527 0.18202 0.19233 0.19723 0.20159 Eigenvalues --- 0.20942 0.21282 0.21561 0.21683 0.21899 Eigenvalues --- 0.21930 0.22031 0.22095 0.22165 0.23122 Eigenvalues --- 0.23339 0.23486 0.23613 0.23946 0.24273 Eigenvalues --- 0.24822 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25001 0.25005 0.25011 0.25045 0.25083 Eigenvalues --- 0.25314 0.25468 0.25813 0.27495 0.27512 Eigenvalues --- 0.27732 0.28063 0.28222 0.28286 0.33762 Eigenvalues --- 0.33931 0.34051 0.34063 0.34089 0.34100 Eigenvalues --- 0.34224 0.34233 0.34282 0.34293 0.34318 Eigenvalues --- 0.34350 0.34448 0.34497 0.34639 0.37033 Eigenvalues --- 0.37166 0.37888 0.38466 0.39167 0.39783 Eigenvalues --- 0.40139 0.40508 0.41106 0.41365 0.41448 Eigenvalues --- 0.43248 0.44038 0.44316 0.48392 0.48503 Eigenvalues --- 0.49040 0.49443 0.50306 0.50529 0.50571 Eigenvalues --- 0.50976 0.51265 0.51416 0.51461 0.51878 Eigenvalues --- 0.53087 0.53330 0.54655 0.55423 0.55551 Eigenvalues --- 0.55805 0.56407 0.57179 0.57568 0.58739 Eigenvalues --- 0.60850 0.61114 0.61142 0.62337 0.64803 Eigenvalues --- 0.71504 0.73356 0.76702 0.76817 0.77050 Eigenvalues --- 0.79791 0.90585 0.93038 0.94214 0.94783 Eigenvalues --- 0.95773 0.97791 0.99271 0.99484 0.99538 Eigenvalues --- 1.00041 1.01020 1.016811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.838 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.27674 -0.27674 Cosine: 0.838 > 0.500 Length: 1.194 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.17795444 RMS(Int)= 0.00397951 Iteration 2 RMS(Cart)= 0.01140235 RMS(Int)= 0.00022195 Iteration 3 RMS(Cart)= 0.00002873 RMS(Int)= 0.00022130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06108 -0.00162 -0.00027 -0.00433 -0.00460 2.05648 R2 2.04700 -0.00125 -0.00016 -0.00289 -0.00305 2.04394 R3 2.05964 -0.00262 0.00002 -0.00549 -0.00547 2.05417 R4 2.04932 -0.00251 -0.00002 -0.00481 -0.00483 2.04449 R5 2.05524 -0.00285 -0.00022 -0.00637 -0.00659 2.04866 R6 2.08776 -0.00010 0.00005 0.00015 0.00020 2.08797 R7 2.08911 -0.00003 -0.00047 -0.00061 -0.00108 2.08803 R8 2.06794 0.00003 -0.00028 -0.00044 -0.00071 2.06723 R9 2.08274 -0.00060 -0.00038 -0.00307 -0.00345 2.07928 R10 2.07316 -0.00042 0.00013 -0.00071 -0.00057 2.07259 R11 2.07153 -0.00045 -0.00035 -0.00196 -0.00231 2.06922 R12 2.07162 -0.00014 -0.00018 -0.00066 -0.00084 2.07078 R13 2.07629 -0.00019 -0.00018 -0.00097 -0.00115 2.07513 R14 2.07241 -0.00033 0.00008 -0.00076 -0.00067 2.07174 R15 2.08754 0.00003 0.00015 0.00056 0.00071 2.08826 R16 2.07116 0.00004 -0.00006 0.00040 0.00034 2.07150 R17 2.07024 -0.00019 -0.00014 -0.00051 -0.00065 2.06959 R18 2.07336 -0.00029 -0.00024 -0.00092 -0.00116 2.07220 R19 2.06662 0.00010 -0.00023 0.00002 -0.00021 2.06641 R20 1.90948 -0.00221 -0.00014 -0.00371 -0.00386 1.90563 R21 1.90885 -0.00220 -0.00016 -0.00369 -0.00385 1.90500 R22 1.91219 -0.00230 -0.00017 -0.00410 -0.00426 1.90792 R23 1.90799 -0.00224 -0.00011 -0.00342 -0.00353 1.90446 R24 1.82837 -0.00006 -0.00007 -0.00037 -0.00045 1.82792 R25 1.83874 0.00184 0.00124 0.00678 0.00802 1.84677 R26 1.83189 -0.00027 -0.00020 -0.00117 -0.00138 1.83051 R27 2.52650 0.00016 0.00005 -0.00050 -0.00041 2.52609 R28 2.53696 0.00005 0.00011 0.00044 0.00059 2.53754 R29 2.47286 0.00020 0.00038 0.00156 0.00194 2.47480 R30 2.62517 -0.00083 -0.00045 -0.00268 -0.00313 2.62204 R31 2.63890 -0.00013 0.00003 0.00027 0.00026 2.63917 R32 2.66612 -0.00012 -0.00004 -0.00016 -0.00024 2.66588 R33 2.62133 -0.00122 -0.00012 -0.00287 -0.00299 2.61834 R34 2.52775 0.00043 -0.00019 -0.00041 -0.00060 2.52715 R35 2.61964 -0.00096 -0.00032 -0.00334 -0.00366 2.61598 R36 2.54378 0.00015 0.00003 -0.00043 -0.00039 2.54338 R37 2.55894 -0.00110 -0.00042 -0.00258 -0.00299 2.55594 R38 2.52975 0.00006 -0.00001 0.00072 0.00071 2.53046 R39 2.86329 -0.00119 -0.00006 -0.00271 -0.00279 2.86050 R40 2.66072 -0.00125 0.00020 -0.00276 -0.00254 2.65818 R41 2.55077 0.00011 -0.00040 -0.00033 -0.00073 2.55004 R42 2.59837 -0.00019 -0.00016 -0.00041 -0.00054 2.59783 R43 2.81950 -0.00363 0.00084 -0.00729 -0.00645 2.81306 R44 2.87154 -0.00090 -0.00012 -0.00139 -0.00153 2.87000 R45 2.59775 -0.00375 -0.00015 -0.00613 -0.00628 2.59146 R46 2.32831 -0.00012 -0.00011 0.00137 0.00126 2.32957 R47 2.91367 -0.00147 0.00021 -0.00283 -0.00267 2.91100 R48 2.93174 0.00024 -0.00021 -0.00032 -0.00058 2.93116 R49 2.67807 -0.00080 0.00031 -0.00051 -0.00020 2.67787 R50 2.95423 0.00230 0.00049 0.00766 0.00785 2.96209 R51 2.91924 0.00079 0.00233 0.00732 0.00974 2.92898 R52 2.65187 0.00071 0.00056 0.00451 0.00507 2.65694 R53 2.89869 0.00085 -0.00059 0.00234 0.00176 2.90046 R54 2.69575 -0.00256 0.00121 -0.00376 -0.00255 2.69320 R55 2.94198 -0.00114 -0.00228 -0.01021 -0.01269 2.92929 R56 2.67944 0.00052 0.00157 0.00559 0.00716 2.68660 R57 2.87126 -0.00012 0.00038 0.00076 0.00114 2.87240 R58 2.71818 0.00112 -0.00048 0.00059 0.00013 2.71831 R59 2.85240 0.00027 -0.00004 0.00082 0.00078 2.85318 R60 2.70491 0.00057 0.00081 0.00429 0.00549 2.71040 R61 2.72060 0.00036 -0.00067 -0.00074 -0.00141 2.71919 R62 2.68785 0.00106 0.00044 0.00293 0.00342 2.69127 R63 2.75571 -0.00012 -0.00073 -0.00258 -0.00331 2.75240 R64 2.66598 0.00070 -0.00040 0.00131 0.00097 2.66695 R65 2.74082 -0.00334 0.00195 -0.00443 -0.00249 2.73834 R66 2.74247 -0.00295 0.00227 -0.00300 -0.00072 2.74175 R67 3.05746 -0.00711 0.00314 -0.00503 -0.00189 3.05557 R68 1.84505 -0.00376 0.00035 -0.00507 -0.00472 1.84033 R69 3.06756 -0.00771 0.00310 -0.00625 -0.00315 3.06441 R70 1.84505 -0.00397 0.00033 -0.00542 -0.00509 1.83997 R71 3.03959 -0.00698 0.00279 -0.00502 -0.00222 3.03736 R72 1.84501 -0.00394 0.00056 -0.00446 -0.00389 1.84111 R73 3.07975 -0.00768 0.00370 -0.00485 -0.00115 3.07860 R74 1.84381 -0.00387 0.00044 -0.00504 -0.00461 1.83920 R75 2.80057 -0.00206 0.00019 -0.00094 -0.00075 2.79982 R76 2.77532 -0.00104 0.00001 -0.00068 -0.00067 2.77465 R77 2.78698 -0.00124 0.00023 -0.00032 -0.00009 2.78688 R78 3.06110 -0.00767 0.00274 -0.00693 -0.00419 3.05691 R79 3.05100 -0.00727 0.00239 -0.00660 -0.00421 3.04679 R80 3.05782 -0.00696 0.00274 -0.00617 -0.00342 3.05439 R81 3.13673 -0.00553 0.00513 0.00042 0.00555 3.14228 R82 3.07689 -0.00631 0.00337 -0.00336 0.00002 3.07690 A1 2.02005 0.00044 0.00010 0.00104 0.00066 2.02071 A2 2.00993 0.00032 0.00049 0.00135 0.00136 2.01129 A3 2.25310 -0.00076 -0.00017 -0.00161 -0.00212 2.25098 A4 2.18538 -0.00016 -0.00101 -0.00379 -0.00488 2.18051 A5 2.11155 0.00029 0.00104 0.00499 0.00595 2.11751 A6 1.98513 -0.00011 0.00024 -0.00037 -0.00027 1.98486 A7 2.02200 0.00013 0.00046 0.00108 0.00150 2.02350 A8 1.94627 -0.00044 0.00006 -0.00076 -0.00073 1.94555 A9 2.31484 0.00031 -0.00049 -0.00029 -0.00073 2.31412 A10 2.21673 -0.00044 -0.00047 -0.00167 -0.00217 2.21457 A11 1.82898 0.00048 0.00009 0.00079 0.00081 1.82978 A12 2.23740 -0.00004 0.00038 0.00105 0.00143 2.23883 A13 2.07516 0.00006 -0.00025 -0.00075 -0.00102 2.07414 A14 2.13258 0.00006 0.00009 0.00064 0.00074 2.13332 A15 2.07545 -0.00011 0.00016 0.00011 0.00028 2.07572 A16 2.06030 0.00018 0.00033 0.00172 0.00205 2.06235 A17 2.06063 0.00008 -0.00011 0.00035 0.00024 2.06087 A18 2.16219 -0.00026 -0.00022 -0.00209 -0.00230 2.15989 A19 2.15468 -0.00069 -0.00016 -0.00482 -0.00501 2.14967 A20 1.99750 0.00037 0.00039 0.00415 0.00451 2.00201 A21 2.13091 0.00032 -0.00024 0.00062 0.00043 2.13134 A22 2.05775 0.00025 0.00005 0.00249 0.00252 2.06026 A23 2.04832 -0.00020 -0.00037 -0.00236 -0.00275 2.04557 A24 2.17711 -0.00004 0.00033 -0.00013 0.00024 2.17735 A25 2.01134 0.00038 0.00048 0.00280 0.00327 2.01461 A26 2.12072 -0.00024 -0.00050 -0.00176 -0.00227 2.11845 A27 2.15110 -0.00015 0.00001 -0.00107 -0.00106 2.15004 A28 2.01620 0.00079 0.00022 0.00333 0.00355 2.01975 A29 2.14976 0.00055 -0.00089 -0.00135 -0.00225 2.14751 A30 2.11722 -0.00134 0.00067 -0.00197 -0.00131 2.11591 A31 1.83216 0.00011 0.00047 -0.00009 0.00037 1.83252 A32 1.91309 0.00000 -0.00139 -0.00110 -0.00248 1.91061 A33 1.93565 -0.00019 0.00059 0.00016 0.00076 1.93640 A34 1.92573 -0.00028 0.00045 -0.00091 -0.00045 1.92529 A35 1.93821 -0.00002 -0.00048 -0.00075 -0.00122 1.93699 A36 1.91751 0.00037 0.00034 0.00252 0.00283 1.92035 A37 1.93811 0.00046 -0.00134 -0.00028 -0.00157 1.93653 A38 1.97225 0.00007 -0.00007 0.00244 0.00243 1.97468 A39 1.94694 -0.00038 0.00088 -0.00644 -0.00560 1.94133 A40 1.75823 0.00032 -0.00104 0.00703 0.00578 1.76401 A41 1.89720 -0.00090 0.00257 -0.00204 0.00057 1.89777 A42 1.94170 0.00047 -0.00108 0.00045 -0.00058 1.94111 A43 1.89055 0.00082 0.00183 0.01397 0.01630 1.90685 A44 1.92464 0.00024 0.00217 -0.00110 0.00150 1.92614 A45 1.93272 -0.00140 -0.00329 -0.02710 -0.03077 1.90195 A46 1.80480 -0.00137 -0.00032 -0.00671 -0.00863 1.79617 A47 1.98308 0.00056 -0.00495 -0.00420 -0.00886 1.97422 A48 1.92392 0.00117 0.00497 0.02676 0.03248 1.95640 A49 1.92877 -0.00054 0.00077 -0.00846 -0.00767 1.92110 A50 1.90871 -0.00034 0.00038 -0.00001 0.00043 1.90914 A51 1.91851 0.00059 -0.00054 0.00224 0.00163 1.92014 A52 1.77018 0.00096 -0.00091 0.00958 0.00852 1.77870 A53 2.01397 -0.00126 0.00162 -0.00630 -0.00466 2.00931 A54 1.91710 0.00064 -0.00139 0.00373 0.00243 1.91954 A55 1.92521 -0.00038 -0.00028 -0.00092 -0.00067 1.92454 A56 1.90827 -0.00061 -0.00091 -0.00526 -0.00563 1.90264 A57 1.93900 0.00060 -0.00003 0.00372 0.00324 1.94225 A58 1.79721 0.00159 -0.00026 0.00583 0.00364 1.80084 A59 1.87982 0.00029 -0.00094 0.00739 0.00716 1.88697 A60 2.00850 -0.00140 0.00233 -0.01022 -0.00740 2.00110 A61 1.90376 0.00043 -0.00040 0.00148 0.00105 1.90481 A62 1.91591 -0.00033 0.00084 -0.00349 -0.00269 1.91321 A63 1.89614 0.00010 -0.00007 0.00315 0.00312 1.89926 A64 1.97379 -0.00057 -0.00075 -0.00767 -0.00837 1.96542 A65 1.86289 0.00001 0.00001 0.00453 0.00443 1.86732 A66 1.90935 0.00040 0.00036 0.00261 0.00302 1.91237 A67 1.88361 0.00028 -0.00076 0.00244 0.00157 1.88517 A68 1.91487 0.00003 0.00036 0.00087 0.00105 1.91592 A69 1.92443 -0.00015 -0.00095 0.00306 0.00245 1.92688 A70 1.99177 -0.00050 0.00007 -0.00470 -0.00398 1.98779 A71 1.83648 -0.00004 0.00161 0.00194 0.00275 1.83923 A72 1.91101 0.00037 -0.00035 -0.00330 -0.00356 1.90746 A73 1.91814 -0.00015 0.00055 -0.00258 -0.00204 1.91610 A74 1.86293 -0.00033 -0.00028 -0.00273 -0.00301 1.85992 A75 1.97082 -0.00039 -0.00023 -0.00766 -0.00787 1.96294 A76 2.01683 0.00064 -0.00031 0.00344 0.00314 2.01996 A77 1.80209 -0.00051 -0.00033 0.00304 0.00262 1.80471 A78 1.89591 0.00075 0.00060 0.00638 0.00699 1.90290 A79 1.88720 0.00035 0.00127 0.00179 0.00296 1.89016 A80 1.93604 -0.00045 0.00090 0.00089 0.00154 1.93758 A81 1.92892 -0.00001 0.00149 -0.00270 -0.00093 1.92799 A82 1.99169 -0.00004 0.00068 0.00297 0.00441 1.99609 A83 1.83275 -0.00115 -0.00435 -0.01224 -0.01784 1.81490 A84 1.88466 0.00126 -0.00018 0.00844 0.00870 1.89336 A85 1.90800 0.00006 0.00060 -0.00031 0.00029 1.90829 A86 1.92500 -0.00000 0.00015 -0.00146 -0.00131 1.92369 A87 1.90298 -0.00042 -0.00036 -0.00171 -0.00207 1.90090 A88 1.94149 -0.00025 0.00046 -0.00092 -0.00046 1.94103 A89 1.90329 -0.00020 -0.00049 -0.00104 -0.00154 1.90175 A90 1.88247 0.00082 -0.00039 0.00547 0.00508 1.88754 A91 1.91462 0.00002 -0.00001 -0.00165 -0.00167 1.91295 A92 1.91929 -0.00034 0.00101 -0.00103 -0.00002 1.91928 A93 1.91397 -0.00030 -0.00037 -0.00170 -0.00207 1.91190 A94 1.91804 0.00020 0.00055 0.00219 0.00273 1.92077 A95 1.91040 -0.00029 -0.00058 -0.00145 -0.00203 1.90837 A96 1.88731 0.00072 -0.00061 0.00370 0.00309 1.89040 A97 1.93774 0.00067 0.00040 0.00196 0.00245 1.94019 A98 2.06163 0.00034 0.00012 0.00106 0.00128 2.06291 A99 1.81507 0.00025 -0.00025 0.00004 -0.00029 1.81478 A100 1.84929 -0.00018 0.00000 0.00041 0.00030 1.84960 A101 2.23784 0.00026 0.00014 0.00094 0.00105 2.23889 A102 2.19602 -0.00008 -0.00010 -0.00124 -0.00137 2.19465 A103 2.04853 -0.00015 -0.00015 0.00005 -0.00023 2.04830 A104 2.12689 0.00007 -0.00148 -0.00396 -0.00566 2.12123 A105 2.07040 0.00008 -0.00104 -0.00086 -0.00214 2.06827 A106 2.10244 -0.00005 -0.00019 -0.00098 -0.00118 2.10126 A107 2.08061 0.00001 0.00021 0.00052 0.00072 2.08132 A108 2.10014 0.00004 -0.00002 0.00046 0.00044 2.10057 A109 2.07341 0.00013 -0.00013 0.00063 0.00050 2.07392 A110 2.05282 0.00021 0.00038 0.00115 0.00153 2.05435 A111 2.15596 -0.00034 -0.00032 -0.00184 -0.00217 2.15379 A112 1.93303 0.00045 -0.00133 0.00404 0.00271 1.93574 A113 1.92878 -0.00021 -0.00068 0.00077 0.00009 1.92886 A114 1.96653 0.00001 -0.00183 0.00410 0.00227 1.96880 A115 1.92720 -0.00059 -0.00184 -0.00252 -0.00436 1.92284 A116 1.92077 -0.00012 -0.00047 0.00028 -0.00031 1.92046 A117 1.85182 0.00115 -0.00195 0.00168 -0.00103 1.85078 A118 1.89415 -0.00055 -0.00047 -0.00440 -0.00487 1.88928 A119 1.86293 -0.00048 -0.00625 -0.01480 -0.02106 1.84187 A120 1.91525 0.00099 0.00249 0.01278 0.01528 1.93053 A121 2.08118 -0.00148 0.00001 0.00110 0.00111 2.08229 A122 2.07431 -0.00139 -0.00218 -0.00566 -0.00784 2.06647 A123 2.08221 -0.00008 -0.00242 0.00040 -0.00202 2.08019 A124 2.25689 -0.00277 -0.00545 -0.01760 -0.02305 2.23384 A125 1.77754 0.00087 -0.00090 0.00466 0.00375 1.78129 A126 2.04582 -0.00079 0.00044 -0.00324 -0.00281 2.04301 A127 1.76069 0.00093 0.00002 0.00408 0.00409 1.76479 A128 2.01929 0.00006 -0.00022 0.00036 0.00015 2.01944 A129 1.76763 0.00095 0.00005 0.00425 0.00429 1.77192 A130 2.04688 -0.00151 0.00044 -0.00768 -0.00723 2.03964 A131 2.01158 -0.00014 0.00105 0.00200 0.00306 2.01464 A132 1.77398 0.00065 0.00002 0.00482 0.00484 1.77882 A133 1.81479 0.00066 -0.00080 0.00173 0.00092 1.81571 A134 2.08162 -0.00100 -0.00002 -0.00666 -0.00669 2.07494 A135 2.01471 -0.00001 -0.00010 -0.00041 -0.00053 2.01418 A136 1.72294 0.00009 -0.00041 -0.00058 -0.00100 1.72194 A137 2.01691 -0.00064 -0.00088 -0.00550 -0.00638 2.01053 A138 1.87492 -0.00033 0.00080 0.00063 0.00141 1.87634 A139 1.66662 0.00097 -0.00045 0.00441 0.00394 1.67057 A140 2.02067 0.00005 -0.00044 -0.00092 -0.00137 2.01930 A141 2.09659 -0.00116 0.00076 -0.00491 -0.00416 2.09243 A142 1.73770 0.00145 0.00043 0.00876 0.00918 1.74688 D1 -3.12959 -0.00055 0.01361 -0.03560 -0.02198 3.13161 D2 -0.00434 0.00039 -0.00897 0.02646 0.01749 0.01314 D3 3.12647 0.00060 -0.01327 0.03727 0.02400 -3.13271 D4 0.00115 -0.00035 0.00920 -0.02449 -0.01528 -0.01413 D5 -3.09848 -0.00017 0.00175 -0.00698 -0.00511 -3.10359 D6 -0.00742 0.00044 0.00691 0.01207 0.01897 0.01156 D7 3.10068 -0.00009 -0.00048 -0.00361 -0.00403 3.09665 D8 -0.04923 0.00014 0.00268 0.01105 0.01380 -0.03543 D9 0.00724 -0.00065 -0.00531 -0.02149 -0.02680 -0.01956 D10 3.14051 -0.00042 -0.00215 -0.00683 -0.00897 3.13154 D11 -0.00210 -0.00003 0.00157 -0.00346 -0.00189 -0.00399 D12 -3.13149 -0.00037 0.00144 -0.01746 -0.01603 3.13567 D13 3.12870 0.00002 0.00310 -0.00062 0.00248 3.13118 D14 -0.00069 -0.00032 0.00297 -0.01462 -0.01166 -0.01235 D15 -0.00162 0.00010 -0.00176 0.00683 0.00507 0.00345 D16 3.13960 0.00004 0.00007 0.00234 0.00241 -3.14118 D17 -3.12957 0.00005 -0.00370 0.00324 -0.00046 -3.13002 D18 0.01165 -0.00001 -0.00187 -0.00125 -0.00312 0.00854 D19 0.00489 -0.00006 -0.00603 0.00200 -0.00402 0.00087 D20 3.13328 -0.00000 -0.00414 0.00549 0.00134 3.13462 D21 0.00473 -0.00019 0.00319 -0.01137 -0.00819 -0.00346 D22 3.13132 0.00023 0.00335 0.00585 0.00920 3.14052 D23 -0.00358 0.00055 0.00116 0.02054 0.02172 0.01814 D24 -3.13711 0.00033 -0.00190 0.00632 0.00446 -3.13265 D25 -3.13278 0.00021 0.00104 0.00633 0.00736 -3.12542 D26 0.01688 -0.00002 -0.00202 -0.00789 -0.00990 0.00697 D27 0.00208 0.00006 -0.00286 0.00512 0.00228 0.00436 D28 -3.13915 0.00012 -0.00463 0.00947 0.00485 -3.13431 D29 3.13007 0.00024 0.00001 0.01424 0.01425 -3.13887 D30 -0.01178 0.00015 -0.00099 0.00797 0.00698 -0.00480 D31 -0.01190 0.00018 0.00184 0.00975 0.01158 -0.00032 D32 3.12944 0.00009 0.00085 0.00347 0.00432 3.13376 D33 -0.00020 -0.00003 -0.00003 -0.00116 -0.00118 -0.00139 D34 -3.12607 0.00003 0.00074 0.00288 0.00362 -3.12245 D35 3.12940 -0.00005 -0.00023 -0.00232 -0.00254 3.12686 D36 0.00354 0.00000 0.00055 0.00171 0.00227 0.00580 D37 -0.93102 -0.00001 0.00159 0.00093 0.00251 -0.92850 D38 1.07831 -0.00004 0.00161 -0.00034 0.00128 1.07959 D39 -3.06218 -0.00001 0.00154 -0.00019 0.00136 -3.06082 D40 2.22256 0.00001 0.00178 0.00208 0.00386 2.22642 D41 -2.05130 -0.00002 0.00180 0.00082 0.00262 -2.04868 D42 0.09140 0.00001 0.00173 0.00096 0.00270 0.09410 D43 3.04547 0.00000 -0.00232 -0.00295 -0.00526 3.04021 D44 0.19827 0.00002 0.00886 0.01546 0.02432 0.22259 D45 -0.11053 -0.00006 -0.00303 -0.00672 -0.00976 -0.12030 D46 -2.95773 -0.00005 0.00815 0.01169 0.01981 -2.93792 D47 -0.02193 -0.00023 -0.00052 -0.01155 -0.01208 -0.03400 D48 3.12620 -0.00018 0.00107 -0.00636 -0.00530 3.12090 D49 3.12419 -0.00023 -0.00241 -0.01260 -0.01502 3.10916 D50 -0.01087 -0.00018 -0.00082 -0.00741 -0.00824 -0.01911 D51 -3.02191 0.00014 0.00134 0.00868 0.01004 -3.01186 D52 -0.16490 0.00013 -0.00953 -0.00966 -0.01924 -0.18413 D53 0.11519 0.00014 0.00323 0.00973 0.01298 0.12817 D54 2.97220 0.00013 -0.00765 -0.00861 -0.01630 2.95590 D55 3.11045 0.00008 -0.00954 -0.00561 -0.01514 3.09531 D56 -0.03339 0.00026 -0.00875 0.00009 -0.00866 -0.04204 D57 -0.03781 0.00002 -0.01116 -0.01091 -0.02206 -0.05987 D58 3.10154 0.00021 -0.01037 -0.00520 -0.01558 3.08596 D59 -2.20530 -0.00004 -0.00048 0.00126 0.00079 -2.20450 D60 2.04772 -0.00004 -0.00113 0.00175 0.00062 2.04834 D61 -0.08760 0.00008 -0.00161 0.00168 0.00007 -0.08754 D62 0.94337 0.00001 0.00124 0.00686 0.00809 0.95146 D63 -1.08681 0.00001 0.00059 0.00735 0.00792 -1.07889 D64 3.06106 0.00013 0.00011 0.00728 0.00737 3.06843 D65 3.12584 0.00007 -0.00151 -0.00147 -0.00298 3.12285 D66 0.03278 0.00004 0.00025 0.00000 0.00026 0.03304 D67 -0.01356 -0.00012 -0.00228 -0.00706 -0.00934 -0.02290 D68 -3.10661 -0.00015 -0.00051 -0.00558 -0.00610 -3.11271 D69 -0.72163 -0.00002 -0.00229 0.02768 0.02537 -0.69626 D70 -2.74437 0.00009 -0.00257 0.02621 0.02367 -2.72069 D71 1.46824 -0.00068 -0.00109 0.01853 0.01748 1.48572 D72 1.37175 0.00043 -0.00355 0.03427 0.03070 1.40245 D73 -0.65098 0.00055 -0.00383 0.03280 0.02900 -0.62198 D74 -2.72156 -0.00022 -0.00235 0.02512 0.02281 -2.69875 D75 -2.86974 0.00077 -0.00426 0.03735 0.03303 -2.83671 D76 1.39071 0.00089 -0.00455 0.03587 0.03133 1.42204 D77 -0.67987 0.00011 -0.00307 0.02819 0.02514 -0.65473 D78 -1.79931 0.00042 0.00144 -0.02132 -0.01990 -1.81921 D79 0.33786 -0.00008 0.00172 -0.02995 -0.02824 0.30962 D80 2.43828 0.00007 0.00172 -0.02825 -0.02655 2.41173 D81 2.41517 -0.00033 0.00366 -0.02619 -0.02256 2.39261 D82 -1.73085 -0.00084 0.00394 -0.03482 -0.03089 -1.76174 D83 0.36957 -0.00068 0.00395 -0.03313 -0.02921 0.34036 D84 0.40660 0.00034 0.00169 -0.02768 -0.02599 0.38061 D85 2.54377 -0.00016 0.00197 -0.03631 -0.03433 2.50944 D86 -1.63900 -0.00000 0.00197 -0.03462 -0.03264 -1.67164 D87 0.37974 -0.00058 -0.03124 -0.12501 -0.15625 0.22350 D88 2.52254 -0.00087 -0.03060 -0.13100 -0.16149 2.36104 D89 -1.84003 -0.00074 -0.03098 -0.12354 -0.15463 -1.99466 D90 -0.03420 -0.00010 -0.03488 -0.05656 -0.09155 -0.12575 D91 -2.06900 -0.00006 -0.03357 -0.05316 -0.08667 -2.15567 D92 2.08463 0.00058 -0.03568 -0.04792 -0.08344 2.00119 D93 2.00803 -0.00014 -0.03178 -0.05503 -0.08704 1.92099 D94 -0.02677 -0.00010 -0.03046 -0.05163 -0.08217 -0.10894 D95 -2.15632 0.00055 -0.03257 -0.04639 -0.07894 -2.23526 D96 -2.18964 0.00070 -0.02854 -0.02912 -0.05792 -2.24757 D97 2.05874 0.00074 -0.02723 -0.02573 -0.05305 2.00569 D98 -0.07081 0.00138 -0.02933 -0.02048 -0.04982 -0.12063 D99 -2.60291 0.00058 0.02409 0.05740 0.08113 -2.52179 D100 -0.46967 0.00049 0.02403 0.05718 0.08097 -0.38870 D101 1.62559 0.00064 0.02473 0.05172 0.07614 1.70174 D102 1.66217 0.00025 0.02120 0.04529 0.06620 1.72837 D103 -2.48777 0.00016 0.02114 0.04507 0.06604 -2.42173 D104 -0.39250 0.00030 0.02184 0.03960 0.06121 -0.33129 D105 -0.46354 -0.00022 0.02469 0.04053 0.06518 -0.39836 D106 1.66970 -0.00031 0.02463 0.04031 0.06502 1.73472 D107 -2.51822 -0.00017 0.02533 0.03484 0.06019 -2.45803 D108 -1.84886 -0.00036 -0.06225 -0.13978 -0.20241 -2.05128 D109 0.28340 0.00007 -0.06606 -0.14498 -0.21010 0.07330 D110 2.29971 -0.00052 -0.06617 -0.13830 -0.20502 2.09468 D111 2.86520 0.00051 0.00217 -0.00920 -0.00701 2.85818 D112 0.75617 0.00061 0.00234 -0.00604 -0.00369 0.75249 D113 -1.31112 -0.00030 0.00199 -0.01773 -0.01574 -1.32687 D114 -1.38054 0.00024 0.00275 -0.01406 -0.01132 -1.39186 D115 2.79362 0.00034 0.00292 -0.01089 -0.00800 2.78562 D116 0.72632 -0.00058 0.00257 -0.02258 -0.02005 0.70627 D117 0.75832 -0.00039 0.00346 -0.01428 -0.01081 0.74751 D118 -1.35071 -0.00029 0.00363 -0.01112 -0.00748 -1.35819 D119 2.86518 -0.00121 0.00328 -0.02281 -0.01954 2.84564 D120 0.94246 0.00057 0.00391 0.04101 0.04491 0.98737 D121 -1.25268 0.00179 0.00205 0.05558 0.05757 -1.19511 D122 3.04342 0.00092 0.00316 0.04477 0.04801 3.09143 D123 2.62126 -0.00000 0.03089 0.05688 0.08813 2.70940 D124 0.45810 0.00033 0.02831 0.05229 0.08076 0.53886 D125 -1.60225 -0.00043 0.03100 0.04832 0.07937 -1.52288 D126 -1.61510 0.00010 0.03004 0.05650 0.08675 -1.52836 D127 2.50491 0.00044 0.02745 0.05191 0.07937 2.58429 D128 0.44457 -0.00033 0.03014 0.04795 0.07798 0.52255 D129 0.42512 0.00078 0.02989 0.06412 0.09404 0.51916 D130 -1.73804 0.00111 0.02730 0.05953 0.08667 -1.65138 D131 2.48480 0.00035 0.02999 0.05556 0.08528 2.57007 D132 -0.63170 0.00135 0.03071 0.14320 0.17394 -0.45776 D133 -2.74191 0.00128 0.03167 0.13735 0.16816 -2.57375 D134 1.54850 -0.00009 0.03130 0.13101 0.16315 1.71164 D135 1.06536 -0.00009 -0.00005 -0.01217 -0.01222 1.05314 D136 -3.09763 -0.00018 0.00111 -0.01416 -0.01305 -3.11067 D137 -1.01114 -0.00006 0.00053 -0.01254 -0.01200 -1.02315 D138 -1.06502 -0.00000 0.00037 -0.00623 -0.00591 -1.07093 D139 1.05518 -0.00010 0.00153 -0.00822 -0.00674 1.04844 D140 -3.14152 0.00002 0.00096 -0.00660 -0.00570 3.13596 D141 -3.13874 0.00007 0.00059 -0.00883 -0.00820 3.13625 D142 -1.01854 -0.00003 0.00175 -0.01083 -0.00903 -1.02757 D143 1.06795 0.00010 0.00117 -0.00921 -0.00799 1.05996 D144 -1.96516 -0.00017 -0.00216 0.01484 0.01268 -1.95247 D145 0.08547 0.00040 -0.00266 0.02063 0.01794 0.10342 D146 2.22676 -0.00005 -0.00335 0.01564 0.01229 2.23904 D147 -2.99878 -0.00008 -0.00509 -0.03270 -0.03785 -3.03663 D148 1.17505 -0.00000 -0.00606 -0.03139 -0.03752 1.13753 D149 -0.90933 -0.00020 -0.00531 -0.03313 -0.03851 -0.94784 D150 1.16839 -0.00011 -0.00441 -0.03326 -0.03791 1.13048 D151 -0.94096 -0.00004 -0.00539 -0.03196 -0.03757 -0.97854 D152 -3.02535 -0.00024 -0.00464 -0.03369 -0.03856 -3.06391 D153 -0.88455 -0.00001 -0.00626 -0.03047 -0.03643 -0.92097 D154 -2.99390 0.00007 -0.00723 -0.02916 -0.03609 -3.02999 D155 1.20490 -0.00014 -0.00648 -0.03089 -0.03708 1.16782 D156 -1.31665 -0.00003 -0.00242 -0.01251 -0.01526 -1.33191 D157 0.71021 0.00021 -0.00289 -0.00711 -0.01073 0.69948 D158 2.85810 -0.00020 -0.00203 -0.01340 -0.01582 2.84228 D159 2.96238 -0.00014 0.01286 0.02156 0.03443 2.99680 D160 -0.18908 0.00013 0.01661 0.03896 0.05556 -0.13352 D161 -1.18217 -0.00016 0.01314 0.01843 0.03158 -1.15059 D162 1.94956 0.00011 0.01689 0.03582 0.05271 2.00227 D163 0.83237 0.00010 0.01296 0.02873 0.04169 0.87405 D164 -2.31909 0.00037 0.01671 0.04612 0.06282 -2.25628 D165 1.55958 -0.00016 0.00035 -0.00288 -0.00251 1.55707 D166 -0.51103 0.00053 0.00001 0.00218 0.00224 -0.50879 D167 -2.66069 -0.00031 0.00026 -0.00673 -0.00647 -2.66717 D168 1.67321 -0.00008 -0.00904 -0.03733 -0.04625 1.62697 D169 -1.17044 -0.00004 0.00215 -0.01884 -0.01664 -1.18708 D170 -2.47329 0.00001 -0.00618 -0.03208 -0.03785 -2.51114 D171 0.96624 0.00006 0.00501 -0.01359 -0.00824 0.95800 D172 -0.44288 -0.00061 -0.01131 -0.03998 -0.05170 -0.49458 D173 2.99666 -0.00056 -0.00011 -0.02149 -0.02210 2.97456 D174 1.30422 -0.00000 -0.01755 -0.03139 -0.04873 1.25549 D175 -0.72698 0.00022 -0.01738 -0.02543 -0.04204 -0.76902 D176 -2.85845 0.00025 -0.01565 -0.02655 -0.04181 -2.90027 D177 1.18640 0.00008 0.00714 0.02493 0.03207 1.21847 D178 -0.89577 0.00038 0.00692 0.02692 0.03384 -0.86194 D179 -3.00630 0.00031 0.00688 0.02538 0.03226 -2.97404 D180 -1.16936 -0.00002 -0.00146 -0.00707 -0.00853 -1.17789 D181 0.93183 -0.00036 -0.00206 -0.01105 -0.01311 0.91872 D182 3.02103 0.00014 -0.00210 -0.00705 -0.00915 3.01188 D183 3.03430 -0.00045 -0.00206 -0.00635 -0.00843 3.02588 D184 0.81239 -0.00071 -0.00135 -0.00845 -0.00979 0.80259 D185 -1.43181 0.00102 -0.00223 0.00036 -0.00186 -1.43367 D186 -1.65596 0.00039 -0.00327 -0.00820 -0.01146 -1.66742 D187 0.58298 0.00009 -0.00354 -0.00851 -0.01205 0.57093 D188 2.81562 -0.00106 -0.00307 -0.01482 -0.01791 2.79772 D189 -3.08398 -0.00051 -0.00066 -0.00554 -0.00620 -3.09017 D190 0.92199 0.00036 -0.00136 -0.00210 -0.00346 0.91854 D191 -0.86115 -0.00010 -0.00071 -0.00338 -0.00409 -0.86524 D192 0.73104 -0.00139 -0.01950 -0.06794 -0.08744 0.64361 D193 -1.55437 -0.00063 -0.01888 -0.06267 -0.08155 -1.63592 D194 2.95147 -0.00245 -0.01931 -0.07357 -0.09289 2.85858 D195 3.07303 -0.00112 -0.01164 -0.03313 -0.04478 3.02825 D196 -1.38515 0.00027 -0.01256 -0.02613 -0.03868 -1.42383 D197 0.82952 0.00014 -0.01252 -0.02718 -0.03970 0.78981 D198 -3.06271 -0.00108 -0.01166 -0.03889 -0.05055 -3.11327 D199 0.98751 -0.00076 -0.01307 -0.04112 -0.05418 0.93333 D200 -1.20695 -0.00022 -0.01260 -0.03618 -0.04879 -1.25573 D201 1.70642 0.00034 0.01631 0.05185 0.06815 1.77457 D202 -0.57691 0.00148 0.01716 0.05968 0.07684 -0.50006 D203 -2.85078 0.00180 0.01614 0.05973 0.07588 -2.77489 D204 -1.59230 -0.00071 -0.00833 -0.03458 -0.04291 -1.63521 D205 0.62858 -0.00038 -0.00766 -0.03091 -0.03857 0.59001 D206 2.86890 -0.00157 -0.00804 -0.03987 -0.04791 2.82099 D207 2.83957 -0.00051 -0.00801 -0.03272 -0.04071 2.79886 D208 -1.28214 -0.00117 -0.00908 -0.03877 -0.04784 -1.32998 D209 0.94170 -0.00061 -0.00881 -0.03569 -0.04451 0.89719 Item Value Threshold Converged? Maximum Force 0.007709 0.002500 NO RMS Force 0.001322 0.001667 YES Maximum Displacement 0.865550 0.010000 NO RMS Displacement 0.180576 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.948252 3.857991 -2.089868 2 1 0 4.056232 1.481977 1.352874 3 1 0 -7.756936 -0.152155 -3.796324 4 1 0 -6.260442 -0.402731 -1.879633 5 1 0 -8.998484 1.470680 0.681467 6 1 0 -9.599757 1.580737 -3.423957 7 1 0 -10.237031 0.011596 -2.970998 8 1 0 4.515822 -2.746933 -0.628951 9 1 0 -6.081075 -1.623407 2.960406 10 1 0 5.208483 -0.861457 0.706076 11 1 0 -7.900355 -0.727090 1.847657 12 1 0 3.294258 -1.088008 -2.585541 13 1 0 -4.166321 0.299291 1.653177 14 1 0 5.949199 0.578913 -1.884969 15 1 0 -6.194337 1.498937 0.681908 16 1 0 2.026397 -2.330500 -0.836301 17 1 0 2.549548 -1.143039 0.393471 18 1 0 -4.603881 -2.689204 1.190114 19 1 0 -3.473134 -2.001186 2.394626 20 1 0 7.919261 6.326259 1.523929 21 1 0 6.589084 5.520031 2.325419 22 1 0 -12.711815 2.695241 -1.590660 23 1 0 -11.729592 1.930593 -2.801761 24 1 0 5.460036 -3.109525 -2.502877 25 1 0 -6.079108 0.840692 3.911989 26 1 0 -8.552426 1.175029 2.756651 27 6 0 8.193024 3.741256 -1.315090 28 6 0 4.897270 2.041336 0.966029 29 6 0 6.391646 3.513026 0.630614 30 6 0 6.532373 2.600269 -0.417014 31 6 0 7.284783 4.604978 0.621795 32 6 0 -8.087313 0.177754 -2.814679 33 6 0 -7.247487 0.029442 -1.782310 34 6 0 -8.788428 1.072694 -0.304821 35 6 0 -9.705975 1.265380 -1.275347 36 6 0 -10.942644 1.978475 -0.853339 37 6 0 -9.477554 0.763514 -2.690454 38 6 0 4.776232 -1.843030 -1.187368 39 6 0 -5.858216 -0.589368 2.657457 40 6 0 5.602416 -0.876855 -0.317389 41 6 0 -7.126866 0.036216 1.982083 42 6 0 3.546501 -0.960717 -1.526781 43 6 0 -4.814025 -0.576170 1.512106 44 6 0 5.323201 0.473664 -0.991123 45 6 0 -6.605324 0.477225 0.590552 46 6 0 2.335326 -1.291944 -0.670180 47 6 0 -3.972441 -1.827476 1.437417 48 7 0 7.415941 2.658572 -1.419163 49 7 0 8.188311 4.696660 -0.371522 50 7 0 5.364206 3.148918 1.485938 51 7 0 5.565593 1.637973 -0.181084 52 7 0 -7.597715 0.406602 -0.473205 53 7 0 7.261252 5.563848 1.575420 54 7 0 -11.854446 2.227662 -1.846869 55 8 0 9.126591 -2.403694 0.043093 56 8 0 7.571906 -2.008765 1.983930 57 8 0 -1.005147 0.658339 -0.950074 58 8 0 -2.220157 -3.683737 -1.055897 59 8 0 -11.150060 2.334381 0.308556 60 8 0 6.842006 -3.730663 0.136960 61 8 0 0.048204 -0.142612 1.289345 62 8 0 -1.437599 -3.492380 1.439193 63 8 0 3.935361 0.406072 -1.303479 64 8 0 -5.576053 -0.444890 0.304114 65 8 0 5.520112 -2.155928 -2.352194 66 8 0 -5.419134 0.131813 3.781701 67 8 0 -7.588072 1.098625 2.806561 68 8 0 7.004780 -1.130005 -0.296559 69 8 0 1.252357 -0.411655 -1.060130 70 8 0 -2.973924 -1.644068 0.400908 71 8 0 -0.696754 -1.872855 -0.572620 72 15 0 7.557459 -2.466389 0.428292 73 15 0 -0.080165 -0.386735 -0.152795 74 15 0 -1.813589 -2.754466 0.218939 75 1 0 9.279502 -2.758684 -0.850775 76 1 0 7.584400 -2.787291 2.568543 77 1 0 -1.100710 0.434758 -1.893520 78 1 0 -2.706978 -4.471154 -0.755528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0966310 0.0160264 0.0149633 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6872.9379950740 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.59916711 A.U. after 12 cycles Convg = 0.6969D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007745547 RMS 0.001091533 Step number 9 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 7.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00209 0.00232 0.00238 0.00398 0.00462 Eigenvalues --- 0.00801 0.01050 0.01209 0.01249 0.01320 Eigenvalues --- 0.01396 0.01446 0.01834 0.01838 0.01979 Eigenvalues --- 0.02102 0.02174 0.02178 0.02229 0.02265 Eigenvalues --- 0.02315 0.02324 0.02351 0.02369 0.02383 Eigenvalues --- 0.02399 0.02516 0.02561 0.02590 0.02602 Eigenvalues --- 0.02665 0.02717 0.02856 0.02893 0.02894 Eigenvalues --- 0.03054 0.03074 0.03208 0.03216 0.03709 Eigenvalues --- 0.03756 0.03770 0.04255 0.04331 0.04456 Eigenvalues --- 0.04912 0.04961 0.05088 0.05196 0.05213 Eigenvalues --- 0.05247 0.05313 0.05353 0.05387 0.05392 Eigenvalues --- 0.05396 0.05419 0.05456 0.05483 0.05497 Eigenvalues --- 0.05508 0.05520 0.05550 0.05555 0.05672 Eigenvalues --- 0.05789 0.05795 0.05976 0.06084 0.06222 Eigenvalues --- 0.06328 0.07092 0.07132 0.07534 0.07845 Eigenvalues --- 0.08413 0.08531 0.09726 0.09931 0.10101 Eigenvalues --- 0.11108 0.11584 0.11633 0.13039 0.13388 Eigenvalues --- 0.13393 0.13790 0.13809 0.13867 0.14099 Eigenvalues --- 0.14294 0.14442 0.14628 0.15068 0.15422 Eigenvalues --- 0.15654 0.15982 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16010 0.16027 0.16052 Eigenvalues --- 0.16487 0.16612 0.16676 0.16761 0.17161 Eigenvalues --- 0.17375 0.18242 0.19107 0.19862 0.20302 Eigenvalues --- 0.20911 0.21268 0.21587 0.21700 0.21854 Eigenvalues --- 0.21935 0.22014 0.22072 0.22223 0.23049 Eigenvalues --- 0.23318 0.23451 0.23608 0.23759 0.24218 Eigenvalues --- 0.24809 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25001 0.25005 0.25011 0.25050 0.25108 Eigenvalues --- 0.25366 0.25507 0.25855 0.27489 0.27514 Eigenvalues --- 0.27968 0.28086 0.28244 0.28357 0.33773 Eigenvalues --- 0.33935 0.34059 0.34064 0.34092 0.34100 Eigenvalues --- 0.34208 0.34234 0.34283 0.34292 0.34326 Eigenvalues --- 0.34350 0.34449 0.34495 0.34649 0.36981 Eigenvalues --- 0.37072 0.37949 0.38476 0.39244 0.39775 Eigenvalues --- 0.40138 0.40440 0.41145 0.41366 0.41486 Eigenvalues --- 0.43241 0.44014 0.44142 0.46168 0.48393 Eigenvalues --- 0.48553 0.49372 0.49630 0.50385 0.50578 Eigenvalues --- 0.50958 0.51264 0.51457 0.51760 0.51850 Eigenvalues --- 0.52682 0.53156 0.53406 0.55166 0.55483 Eigenvalues --- 0.55725 0.56335 0.56990 0.57489 0.58613 Eigenvalues --- 0.60850 0.61112 0.61141 0.61988 0.64445 Eigenvalues --- 0.66218 0.72129 0.76701 0.76815 0.77025 Eigenvalues --- 0.80711 0.90590 0.92897 0.94227 0.94710 Eigenvalues --- 0.95752 0.97752 0.99275 0.99496 0.99539 Eigenvalues --- 1.00045 1.01019 1.018321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.863 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.53637 -0.53637 Cosine: 0.863 > 0.500 Length: 1.157 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.32230983 RMS(Int)= 0.01533705 Iteration 2 RMS(Cart)= 0.03823195 RMS(Int)= 0.00084772 Iteration 3 RMS(Cart)= 0.00094944 RMS(Int)= 0.00013722 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00013721 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05648 -0.00003 -0.00222 -0.00446 -0.00668 2.04981 R2 2.04394 -0.00006 -0.00147 -0.00304 -0.00451 2.03943 R3 2.05417 -0.00072 -0.00264 -0.00692 -0.00956 2.04462 R4 2.04449 -0.00047 -0.00233 -0.00540 -0.00773 2.03676 R5 2.04866 -0.00094 -0.00317 -0.00812 -0.01130 2.03736 R6 2.08797 -0.00002 0.00010 0.00008 0.00018 2.08814 R7 2.08803 0.00036 -0.00052 0.00038 -0.00014 2.08789 R8 2.06723 -0.00031 -0.00034 -0.00181 -0.00215 2.06507 R9 2.07928 -0.00041 -0.00166 -0.00425 -0.00592 2.07336 R10 2.07259 0.00016 -0.00028 0.00089 0.00061 2.07320 R11 2.06922 -0.00008 -0.00112 -0.00181 -0.00292 2.06630 R12 2.07078 0.00004 -0.00040 -0.00043 -0.00083 2.06995 R13 2.07513 0.00030 -0.00055 0.00034 -0.00021 2.07492 R14 2.07174 0.00002 -0.00033 -0.00007 -0.00040 2.07134 R15 2.08826 0.00003 0.00034 0.00056 0.00090 2.08916 R16 2.07150 -0.00005 0.00016 0.00032 0.00048 2.07198 R17 2.06959 0.00004 -0.00031 -0.00004 -0.00035 2.06924 R18 2.07220 -0.00008 -0.00056 -0.00090 -0.00146 2.07074 R19 2.06641 0.00002 -0.00010 -0.00005 -0.00015 2.06625 R20 1.90563 -0.00034 -0.00186 -0.00425 -0.00611 1.89952 R21 1.90500 -0.00033 -0.00186 -0.00425 -0.00610 1.89890 R22 1.90792 -0.00033 -0.00205 -0.00472 -0.00677 1.90115 R23 1.90446 -0.00051 -0.00170 -0.00419 -0.00590 1.89857 R24 1.82792 0.00007 -0.00022 0.00009 -0.00013 1.82780 R25 1.84677 -0.00122 0.00387 0.00271 0.00657 1.85334 R26 1.83051 -0.00036 -0.00066 -0.00176 -0.00242 1.82809 R27 2.52609 0.00031 -0.00020 0.00022 0.00009 2.52618 R28 2.53754 -0.00015 0.00028 0.00052 0.00087 2.53842 R29 2.47480 -0.00046 0.00093 0.00145 0.00239 2.47719 R30 2.62204 0.00028 -0.00151 -0.00241 -0.00391 2.61813 R31 2.63917 -0.00022 0.00013 0.00013 0.00019 2.63935 R32 2.66588 0.00010 -0.00012 0.00029 0.00010 2.66598 R33 2.61834 0.00011 -0.00144 -0.00309 -0.00454 2.61379 R34 2.52715 0.00057 -0.00029 0.00056 0.00026 2.52741 R35 2.61598 0.00058 -0.00176 -0.00254 -0.00430 2.61168 R36 2.54338 0.00031 -0.00019 0.00011 -0.00008 2.54331 R37 2.55594 0.00038 -0.00144 -0.00224 -0.00368 2.55226 R38 2.53046 -0.00024 0.00034 0.00037 0.00072 2.53119 R39 2.86050 -0.00019 -0.00135 -0.00331 -0.00467 2.85582 R40 2.65818 -0.00014 -0.00122 -0.00395 -0.00516 2.65303 R41 2.55004 0.00053 -0.00035 0.00092 0.00056 2.55060 R42 2.59783 0.00077 -0.00026 0.00076 0.00052 2.59835 R43 2.81306 -0.00188 -0.00311 -0.01161 -0.01472 2.79834 R44 2.87000 -0.00012 -0.00074 -0.00109 -0.00185 2.86815 R45 2.59146 -0.00090 -0.00303 -0.00741 -0.01044 2.58102 R46 2.32957 0.00000 0.00061 0.00203 0.00264 2.33221 R47 2.91100 0.00063 -0.00129 0.00335 0.00196 2.91295 R48 2.93116 -0.00026 -0.00028 -0.00218 -0.00268 2.92848 R49 2.67787 0.00022 -0.00010 0.00181 0.00171 2.67958 R50 2.96209 0.00079 0.00378 0.00644 0.01014 2.97223 R51 2.92898 0.00041 0.00469 0.00578 0.01058 2.93956 R52 2.65694 0.00049 0.00245 0.00644 0.00889 2.66583 R53 2.90046 -0.00011 0.00085 -0.00040 0.00057 2.90102 R54 2.69320 -0.00136 -0.00123 -0.00645 -0.00768 2.68552 R55 2.92929 -0.00022 -0.00612 -0.00757 -0.01382 2.91547 R56 2.68660 -0.00145 0.00345 0.00200 0.00545 2.69204 R57 2.87240 -0.00046 0.00055 -0.00026 0.00029 2.87268 R58 2.71831 0.00029 0.00006 -0.00051 -0.00043 2.71788 R59 2.85318 -0.00012 0.00038 0.00064 0.00101 2.85419 R60 2.71040 -0.00067 0.00265 0.00034 0.00315 2.71356 R61 2.71919 0.00012 -0.00068 -0.00153 -0.00221 2.71699 R62 2.69127 -0.00005 0.00165 0.00158 0.00344 2.69472 R63 2.75240 -0.00030 -0.00160 -0.00482 -0.00642 2.74598 R64 2.66695 -0.00017 0.00047 0.00201 0.00242 2.66937 R65 2.73834 -0.00225 -0.00120 -0.00915 -0.01035 2.72799 R66 2.74175 -0.00241 -0.00035 -0.00823 -0.00858 2.73317 R67 3.05557 -0.00688 -0.00091 -0.01435 -0.01526 3.04031 R68 1.84033 -0.00156 -0.00227 -0.00748 -0.00975 1.83057 R69 3.06441 -0.00724 -0.00152 -0.01607 -0.01759 3.04682 R70 1.83997 -0.00141 -0.00245 -0.00748 -0.00993 1.83004 R71 3.03736 -0.00663 -0.00107 -0.01374 -0.01481 3.02256 R72 1.84111 -0.00192 -0.00188 -0.00709 -0.00897 1.83215 R73 3.07860 -0.00775 -0.00055 -0.01505 -0.01560 3.06300 R74 1.83920 -0.00157 -0.00222 -0.00735 -0.00956 1.82964 R75 2.79982 -0.00043 -0.00036 -0.00085 -0.00122 2.79860 R76 2.77465 -0.00008 -0.00032 -0.00065 -0.00097 2.77367 R77 2.78688 -0.00034 -0.00004 -0.00049 -0.00053 2.78635 R78 3.05691 -0.00643 -0.00202 -0.01548 -0.01750 3.03941 R79 3.04679 -0.00593 -0.00203 -0.01465 -0.01668 3.03012 R80 3.05439 -0.00667 -0.00165 -0.01555 -0.01720 3.03720 R81 3.14228 -0.00613 0.00268 -0.00833 -0.00565 3.13663 R82 3.07690 -0.00538 0.00001 -0.01085 -0.01084 3.06607 A1 2.02071 0.00029 0.00032 0.00262 0.00207 2.02277 A2 2.01129 0.00004 0.00066 0.00180 0.00158 2.01288 A3 2.25098 -0.00030 -0.00102 -0.00277 -0.00441 2.24657 A4 2.18051 0.00037 -0.00235 -0.00233 -0.00471 2.17579 A5 2.11751 -0.00024 0.00287 0.00346 0.00630 2.12381 A6 1.98486 -0.00014 -0.00013 -0.00142 -0.00161 1.98325 A7 2.02350 -0.00025 0.00072 0.00038 0.00102 2.02452 A8 1.94555 -0.00025 -0.00035 -0.00153 -0.00187 1.94368 A9 2.31412 0.00051 -0.00035 0.00115 0.00086 2.31497 A10 2.21457 0.00011 -0.00104 -0.00154 -0.00261 2.21196 A11 1.82978 0.00012 0.00039 0.00107 0.00143 1.83121 A12 2.23883 -0.00024 0.00069 0.00047 0.00117 2.24000 A13 2.07414 0.00023 -0.00049 -0.00013 -0.00064 2.07350 A14 2.13332 -0.00008 0.00035 0.00032 0.00068 2.13400 A15 2.07572 -0.00015 0.00013 -0.00017 -0.00003 2.07569 A16 2.06235 -0.00012 0.00099 0.00150 0.00248 2.06483 A17 2.06087 0.00003 0.00012 0.00120 0.00131 2.06218 A18 2.15989 0.00009 -0.00111 -0.00271 -0.00381 2.15608 A19 2.14967 -0.00002 -0.00241 -0.00489 -0.00733 2.14234 A20 2.00201 -0.00022 0.00217 0.00373 0.00587 2.00788 A21 2.13134 0.00024 0.00021 0.00109 0.00133 2.13268 A22 2.06026 0.00052 0.00121 0.00558 0.00677 2.06703 A23 2.04557 -0.00004 -0.00133 -0.00293 -0.00428 2.04129 A24 2.17735 -0.00048 0.00012 -0.00265 -0.00250 2.17485 A25 2.01461 -0.00041 0.00157 0.00191 0.00348 2.01809 A26 2.11845 0.00023 -0.00109 -0.00099 -0.00210 2.11635 A27 2.15004 0.00018 -0.00051 -0.00095 -0.00147 2.14858 A28 2.01975 0.00019 0.00171 0.00450 0.00620 2.02596 A29 2.14751 0.00091 -0.00108 0.00081 -0.00028 2.14723 A30 2.11591 -0.00111 -0.00063 -0.00528 -0.00591 2.11000 A31 1.83252 -0.00006 0.00018 -0.00090 -0.00073 1.83180 A32 1.91061 0.00020 -0.00120 -0.00025 -0.00144 1.90917 A33 1.93640 -0.00014 0.00036 -0.00110 -0.00073 1.93567 A34 1.92529 -0.00014 -0.00022 -0.00199 -0.00220 1.92308 A35 1.93699 0.00016 -0.00059 0.00076 0.00019 1.93718 A36 1.92035 -0.00002 0.00137 0.00323 0.00457 1.92491 A37 1.93653 0.00003 -0.00076 -0.00454 -0.00503 1.93150 A38 1.97468 0.00004 0.00117 -0.00277 -0.00137 1.97331 A39 1.94133 -0.00036 -0.00270 -0.00894 -0.01180 1.92954 A40 1.76401 -0.00011 0.00278 0.00783 0.00985 1.77386 A41 1.89777 0.00059 0.00028 0.01299 0.01346 1.91123 A42 1.94111 -0.00013 -0.00028 -0.00229 -0.00255 1.93856 A43 1.90685 0.00012 0.00786 0.01468 0.02268 1.92953 A44 1.92614 0.00017 0.00072 -0.00708 -0.00600 1.92014 A45 1.90195 -0.00044 -0.01483 -0.02830 -0.04305 1.85890 A46 1.79617 -0.00039 -0.00416 -0.00651 -0.01126 1.78491 A47 1.97422 0.00122 -0.00427 0.00572 0.00137 1.97559 A48 1.95640 -0.00065 0.01565 0.02317 0.03914 1.99555 A49 1.92110 0.00001 -0.00370 -0.00299 -0.00659 1.91451 A50 1.90914 0.00008 0.00021 0.00065 0.00096 1.91010 A51 1.92014 0.00008 0.00078 0.00045 0.00107 1.92121 A52 1.77870 0.00007 0.00410 0.00603 0.00965 1.78835 A53 2.00931 -0.00026 -0.00225 -0.00416 -0.00630 2.00300 A54 1.91954 0.00003 0.00117 0.00054 0.00199 1.92152 A55 1.92454 -0.00024 -0.00032 -0.00044 -0.00066 1.92388 A56 1.90264 0.00023 -0.00271 -0.00253 -0.00509 1.89755 A57 1.94225 0.00046 0.00156 0.00841 0.00951 1.95176 A58 1.80084 -0.00005 0.00175 0.00744 0.00867 1.80951 A59 1.88697 0.00128 0.00345 0.01450 0.01827 1.90524 A60 2.00110 -0.00168 -0.00357 -0.02683 -0.03034 1.97076 A61 1.90481 0.00002 0.00051 0.00175 0.00226 1.90708 A62 1.91321 0.00005 -0.00130 0.00107 -0.00037 1.91284 A63 1.89926 0.00020 0.00150 0.00446 0.00608 1.90534 A64 1.96542 -0.00012 -0.00403 -0.01002 -0.01383 1.95158 A65 1.86732 0.00004 0.00214 0.00356 0.00517 1.87249 A66 1.91237 -0.00017 0.00146 -0.00034 0.00131 1.91369 A67 1.88517 0.00020 0.00075 0.01035 0.01107 1.89625 A68 1.91592 0.00008 0.00050 0.00142 0.00192 1.91784 A69 1.92688 -0.00009 0.00118 0.00323 0.00453 1.93141 A70 1.98779 -0.00045 -0.00192 -0.00850 -0.01025 1.97754 A71 1.83923 0.00028 0.00132 -0.00213 -0.00110 1.83813 A72 1.90746 -0.00001 -0.00171 -0.00415 -0.00595 1.90151 A73 1.91610 0.00000 -0.00098 -0.00014 -0.00115 1.91495 A74 1.85992 -0.00003 -0.00145 -0.00082 -0.00229 1.85763 A75 1.96294 -0.00003 -0.00379 -0.00520 -0.00893 1.95401 A76 2.01996 0.00000 0.00151 0.00011 0.00173 2.02169 A77 1.80471 -0.00009 0.00126 0.00131 0.00233 1.80704 A78 1.90290 0.00015 0.00337 0.00451 0.00793 1.91082 A79 1.89016 0.00013 0.00142 0.00012 0.00146 1.89162 A80 1.93758 -0.00004 0.00074 -0.00212 -0.00148 1.93610 A81 1.92799 -0.00012 -0.00045 -0.00803 -0.00838 1.91960 A82 1.99609 -0.00017 0.00212 0.00353 0.00597 2.00206 A83 1.81490 0.00025 -0.00860 0.00295 -0.00617 1.80873 A84 1.89336 -0.00003 0.00419 0.00336 0.00774 1.90110 A85 1.90829 0.00005 0.00014 -0.00136 -0.00124 1.90705 A86 1.92369 -0.00012 -0.00063 -0.00428 -0.00492 1.91877 A87 1.90090 -0.00015 -0.00100 0.00001 -0.00097 1.89993 A88 1.94103 -0.00026 -0.00022 -0.00337 -0.00362 1.93742 A89 1.90175 0.00000 -0.00074 0.00102 0.00028 1.90203 A90 1.88754 0.00049 0.00245 0.00818 0.01063 1.89817 A91 1.91295 0.00001 -0.00080 -0.00243 -0.00323 1.90971 A92 1.91928 -0.00001 -0.00001 0.00034 0.00033 1.91961 A93 1.91190 -0.00003 -0.00100 0.00018 -0.00082 1.91107 A94 1.92077 -0.00013 0.00132 -0.00114 0.00018 1.92094 A95 1.90837 0.00001 -0.00098 -0.00074 -0.00173 1.90663 A96 1.89040 0.00016 0.00149 0.00386 0.00534 1.89574 A97 1.94019 0.00011 0.00118 0.00283 0.00419 1.94438 A98 2.06291 0.00011 0.00062 0.00164 0.00243 2.06534 A99 1.81478 0.00046 -0.00014 0.00150 0.00132 1.81610 A100 1.84960 -0.00018 0.00015 0.00071 0.00080 1.85040 A101 2.23889 0.00023 0.00051 0.00109 0.00156 2.24045 A102 2.19465 -0.00005 -0.00066 -0.00184 -0.00253 2.19212 A103 2.04830 -0.00006 -0.00011 0.00182 0.00158 2.04988 A104 2.12123 -0.00035 -0.00273 -0.00703 -0.00991 2.11132 A105 2.06827 0.00045 -0.00103 0.00210 0.00086 2.06913 A106 2.10126 0.00005 -0.00057 -0.00084 -0.00142 2.09984 A107 2.08132 -0.00010 0.00035 0.00005 0.00038 2.08170 A108 2.10057 0.00004 0.00021 0.00073 0.00092 2.10149 A109 2.07392 0.00006 0.00024 0.00085 0.00109 2.07501 A110 2.05435 -0.00003 0.00074 0.00069 0.00142 2.05577 A111 2.15379 -0.00003 -0.00104 -0.00151 -0.00256 2.15123 A112 1.93574 0.00018 0.00131 0.00684 0.00814 1.94389 A113 1.92886 -0.00006 0.00004 0.00431 0.00435 1.93321 A114 1.96880 -0.00003 0.00109 0.00771 0.00880 1.97760 A115 1.92284 -0.00062 -0.00210 -0.00240 -0.00450 1.91834 A116 1.92046 0.00009 -0.00015 -0.00079 -0.00149 1.91897 A117 1.85078 0.00015 -0.00050 0.00010 -0.00062 1.85017 A118 1.88928 -0.00007 -0.00235 -0.00459 -0.00693 1.88235 A119 1.84187 0.00391 -0.01015 0.01414 0.00399 1.84586 A120 1.93053 -0.00069 0.00736 0.00418 0.01154 1.94207 A121 2.08229 0.00015 0.00054 0.01035 0.01089 2.09317 A122 2.06647 -0.00075 -0.00378 -0.00397 -0.00775 2.05872 A123 2.08019 0.00003 -0.00097 0.00440 0.00343 2.08362 A124 2.23384 -0.00133 -0.01111 -0.02025 -0.03136 2.20248 A125 1.78129 0.00011 0.00181 0.00383 0.00558 1.78687 A126 2.04301 -0.00056 -0.00135 -0.00798 -0.00933 2.03368 A127 1.76479 0.00028 0.00197 0.00585 0.00776 1.77255 A128 2.01944 -0.00009 0.00007 -0.00231 -0.00222 2.01722 A129 1.77192 0.00077 0.00207 0.00907 0.01110 1.78301 A130 2.03964 -0.00029 -0.00349 -0.00500 -0.00848 2.03116 A131 2.01464 -0.00018 0.00147 -0.00053 0.00095 2.01559 A132 1.77882 0.00012 0.00233 0.00614 0.00846 1.78728 A133 1.81571 0.00011 0.00044 0.00105 0.00147 1.81718 A134 2.07494 -0.00037 -0.00322 -0.00881 -0.01204 2.06290 A135 2.01418 -0.00021 -0.00025 -0.00201 -0.00227 2.01191 A136 1.72194 0.00071 -0.00048 0.00648 0.00597 1.72791 A137 2.01053 -0.00015 -0.00308 -0.00648 -0.00956 2.00097 A138 1.87634 -0.00069 0.00068 -0.00119 -0.00063 1.87571 A139 1.67057 0.00112 0.00190 0.01182 0.01369 1.68426 A140 2.01930 0.00031 -0.00066 -0.00052 -0.00118 2.01812 A141 2.09243 -0.00105 -0.00200 -0.01079 -0.01278 2.07965 A142 1.74688 0.00060 0.00442 0.01079 0.01519 1.76207 D1 3.13161 0.00077 -0.01059 0.05437 0.04376 -3.10781 D2 0.01314 -0.00058 0.00843 -0.03766 -0.02920 -0.01605 D3 -3.13271 -0.00079 0.01157 -0.05443 -0.04284 3.10764 D4 -0.01413 0.00055 -0.00736 0.03719 0.02978 0.01565 D5 -3.10359 0.00003 -0.00246 -0.00001 -0.00242 -3.10601 D6 0.01156 -0.00050 0.00914 -0.01248 -0.00334 0.00822 D7 3.09665 0.00010 -0.00194 0.00503 0.00310 3.09976 D8 -0.03543 -0.00002 0.00665 0.00821 0.01490 -0.02053 D9 -0.01956 0.00059 -0.01292 0.01709 0.00417 -0.01539 D10 3.13154 0.00047 -0.00432 0.02027 0.01597 -3.13567 D11 -0.00399 0.00004 -0.00091 0.00275 0.00184 -0.00215 D12 3.13567 0.00021 -0.00772 0.00732 -0.00039 3.13527 D13 3.13118 -0.00005 0.00119 0.00222 0.00341 3.13458 D14 -0.01235 0.00012 -0.00562 0.00679 0.00117 -0.01118 D15 0.00345 -0.00010 0.00244 -0.00530 -0.00286 0.00058 D16 -3.14118 -0.00001 0.00116 0.00068 0.00183 -3.13935 D17 -3.13002 0.00001 -0.00022 -0.00462 -0.00484 -3.13486 D18 0.00854 0.00011 -0.00150 0.00136 -0.00014 0.00840 D19 0.00087 0.00022 -0.00194 0.00318 0.00125 0.00212 D20 3.13462 0.00011 0.00065 0.00253 0.00316 3.13778 D21 -0.00346 0.00026 -0.00395 0.01618 0.01227 0.00881 D22 3.14052 0.00006 0.00443 0.01055 0.01502 -3.12765 D23 0.01814 -0.00039 0.01047 -0.01345 -0.00298 0.01516 D24 -3.13265 -0.00028 0.00215 -0.01651 -0.01433 3.13621 D25 -3.12542 -0.00023 0.00355 -0.00879 -0.00526 -3.13068 D26 0.00697 -0.00011 -0.00477 -0.01185 -0.01661 -0.00964 D27 0.00436 -0.00015 0.00110 -0.01182 -0.01075 -0.00640 D28 -3.13431 -0.00024 0.00234 -0.01761 -0.01529 3.13359 D29 -3.13887 0.00001 0.00687 0.01296 0.01983 -3.11904 D30 -0.00480 -0.00003 0.00336 0.00568 0.00905 0.00425 D31 -0.00032 0.00011 0.00558 0.01895 0.02453 0.02421 D32 3.13376 0.00006 0.00208 0.01167 0.01375 -3.13568 D33 -0.00139 -0.00007 -0.00057 -0.00198 -0.00254 -0.00393 D34 -3.12245 -0.00004 0.00174 0.00222 0.00397 -3.11848 D35 3.12686 -0.00008 -0.00122 -0.00292 -0.00415 3.12272 D36 0.00580 -0.00005 0.00109 0.00128 0.00236 0.00816 D37 -0.92850 -0.00007 0.00121 -0.00222 -0.00101 -0.92952 D38 1.07959 -0.00010 0.00061 -0.00457 -0.00395 1.07564 D39 -3.06082 -0.00001 0.00065 -0.00277 -0.00211 -3.06293 D40 2.22642 -0.00006 0.00186 -0.00128 0.00058 2.22700 D41 -2.04868 -0.00009 0.00126 -0.00363 -0.00236 -2.05103 D42 0.09410 0.00000 0.00130 -0.00184 -0.00052 0.09358 D43 3.04021 0.00007 -0.00253 0.00090 -0.00160 3.03861 D44 0.22259 -0.00014 0.01172 0.01122 0.02292 0.24551 D45 -0.12030 0.00005 -0.00470 -0.00306 -0.00779 -0.12808 D46 -2.93792 -0.00017 0.00955 0.00726 0.01674 -2.92118 D47 -0.03400 -0.00015 -0.00582 -0.01320 -0.01905 -0.05305 D48 3.12090 -0.00018 -0.00255 -0.01072 -0.01330 3.10761 D49 3.10916 -0.00004 -0.00724 -0.00961 -0.01686 3.09230 D50 -0.01911 -0.00006 -0.00397 -0.00712 -0.01111 -0.03022 D51 -3.01186 0.00009 0.00484 0.00956 0.01444 -2.99742 D52 -0.18413 0.00015 -0.00927 -0.00218 -0.01154 -0.19567 D53 0.12817 -0.00002 0.00626 0.00600 0.01229 0.14045 D54 2.95590 0.00004 -0.00786 -0.00575 -0.01369 2.94220 D55 3.09531 0.00025 -0.00730 0.00986 0.00257 3.09787 D56 -0.04204 0.00005 -0.00417 0.00297 -0.00120 -0.04324 D57 -0.05987 0.00028 -0.01063 0.00733 -0.00330 -0.06318 D58 3.08596 0.00008 -0.00751 0.00044 -0.00707 3.07889 D59 -2.20450 -0.00007 0.00038 0.00344 0.00384 -2.20066 D60 2.04834 -0.00001 0.00030 0.00476 0.00508 2.05341 D61 -0.08754 0.00007 0.00003 0.00456 0.00460 -0.08293 D62 0.95146 -0.00009 0.00390 0.00610 0.00999 0.96145 D63 -1.07889 -0.00004 0.00382 0.00742 0.01123 -1.06766 D64 3.06843 0.00005 0.00355 0.00722 0.01076 3.07918 D65 3.12285 -0.00006 -0.00144 -0.00625 -0.00769 3.11517 D66 0.03304 -0.00012 0.00012 -0.00681 -0.00669 0.02635 D67 -0.02290 0.00015 -0.00450 0.00051 -0.00399 -0.02689 D68 -3.11271 0.00008 -0.00294 -0.00005 -0.00299 -3.11570 D69 -0.69626 0.00015 0.01223 0.03899 0.05121 -0.64505 D70 -2.72069 0.00003 0.01141 0.03641 0.04796 -2.67273 D71 1.48572 0.00007 0.00843 0.03390 0.04245 1.52817 D72 1.40245 0.00016 0.01479 0.03810 0.05282 1.45527 D73 -0.62198 0.00003 0.01397 0.03552 0.04957 -0.57241 D74 -2.69875 0.00008 0.01099 0.03301 0.04406 -2.65469 D75 -2.83671 0.00019 0.01592 0.04440 0.06025 -2.77646 D76 1.42204 0.00006 0.01510 0.04182 0.05700 1.47904 D77 -0.65473 0.00011 0.01212 0.03931 0.05148 -0.60324 D78 -1.81921 0.00011 -0.00959 -0.03988 -0.04959 -1.86880 D79 0.30962 0.00011 -0.01361 -0.04398 -0.05764 0.25198 D80 2.41173 -0.00015 -0.01280 -0.04804 -0.06089 2.35084 D81 2.39261 0.00012 -0.01087 -0.03791 -0.04888 2.34373 D82 -1.76174 0.00012 -0.01489 -0.04201 -0.05693 -1.81867 D83 0.34036 -0.00014 -0.01408 -0.04607 -0.06018 0.28018 D84 0.38061 -0.00044 -0.01252 -0.05595 -0.06848 0.31213 D85 2.50944 -0.00044 -0.01654 -0.06005 -0.07653 2.43291 D86 -1.67164 -0.00071 -0.01573 -0.06411 -0.07978 -1.75141 D87 0.22350 -0.00146 -0.07530 -0.24710 -0.32235 -0.09886 D88 2.36104 -0.00126 -0.07783 -0.24982 -0.32732 2.03373 D89 -1.99466 -0.00114 -0.07452 -0.23466 -0.30955 -2.30421 D90 -0.12575 0.00021 -0.04412 0.03771 -0.00649 -0.13224 D91 -2.15567 0.00008 -0.04177 0.03690 -0.00490 -2.16057 D92 2.00119 0.00144 -0.04021 0.05704 0.01682 2.01801 D93 1.92099 0.00026 -0.04195 0.03269 -0.00935 1.91164 D94 -0.10894 0.00013 -0.03960 0.03189 -0.00775 -0.11669 D95 -2.23526 0.00149 -0.03804 0.05202 0.01396 -2.22130 D96 -2.24757 -0.00013 -0.02791 0.05953 0.03154 -2.21603 D97 2.00569 -0.00026 -0.02556 0.05873 0.03314 2.03883 D98 -0.12063 0.00110 -0.02401 0.07886 0.05485 -0.06578 D99 -2.52179 0.00015 0.03910 -0.01105 0.02794 -2.49384 D100 -0.38870 0.00010 0.03902 -0.00732 0.03160 -0.35710 D101 1.70174 0.00002 0.03669 -0.01871 0.01783 1.71956 D102 1.72837 0.00014 0.03190 -0.02143 0.01037 1.73874 D103 -2.42173 0.00009 0.03182 -0.01770 0.01403 -2.40770 D104 -0.33129 0.00001 0.02950 -0.02909 0.00026 -0.33104 D105 -0.39836 -0.00074 0.03141 -0.03634 -0.00494 -0.40331 D106 1.73472 -0.00079 0.03133 -0.03261 -0.00129 1.73343 D107 -2.45803 -0.00087 0.02901 -0.04400 -0.01506 -2.47309 D108 -2.05128 0.00049 -0.09755 -0.08335 -0.18134 -2.23262 D109 0.07330 0.00114 -0.10125 -0.08101 -0.18199 -0.10869 D110 2.09468 0.00101 -0.09880 -0.06999 -0.16862 1.92606 D111 2.85818 0.00001 -0.00338 -0.00907 -0.01236 2.84582 D112 0.75249 0.00004 -0.00178 -0.00795 -0.00968 0.74281 D113 -1.32687 -0.00008 -0.00759 -0.01448 -0.02206 -1.34893 D114 -1.39186 0.00009 -0.00545 -0.00919 -0.01464 -1.40651 D115 2.78562 0.00012 -0.00385 -0.00807 -0.01196 2.77366 D116 0.70627 -0.00000 -0.00966 -0.01460 -0.02434 0.68193 D117 0.74751 -0.00016 -0.00521 -0.01038 -0.01555 0.73195 D118 -1.35819 -0.00013 -0.00361 -0.00926 -0.01287 -1.37106 D119 2.84564 -0.00025 -0.00942 -0.01579 -0.02525 2.82039 D120 0.98737 0.00114 0.02164 0.08982 0.11145 1.09882 D121 -1.19511 0.00126 0.02774 0.09670 0.12425 -1.07086 D122 3.09143 0.00131 0.02314 0.09126 0.11460 -3.07716 D123 2.70940 -0.00013 0.04247 -0.01985 0.02284 2.73224 D124 0.53886 -0.00005 0.03892 -0.01968 0.01937 0.55822 D125 -1.52288 -0.00009 0.03825 -0.02752 0.01082 -1.51206 D126 -1.52836 -0.00033 0.04180 -0.01770 0.02422 -1.50414 D127 2.58429 -0.00025 0.03825 -0.01752 0.02074 2.60503 D128 0.52255 -0.00028 0.03758 -0.02537 0.01220 0.53475 D129 0.51916 0.00034 0.04532 -0.00886 0.03638 0.55555 D130 -1.65138 0.00042 0.04177 -0.00869 0.03291 -1.61847 D131 2.57007 0.00039 0.04110 -0.01653 0.02436 2.59444 D132 -0.45776 0.00123 0.08383 0.20636 0.29033 -0.16743 D133 -2.57375 0.00041 0.08104 0.19222 0.27276 -2.30099 D134 1.71164 0.00059 0.07862 0.18879 0.26777 1.97941 D135 1.05314 -0.00002 -0.00589 -0.02462 -0.03052 1.02263 D136 -3.11067 -0.00021 -0.00629 -0.03150 -0.03778 3.13473 D137 -1.02315 -0.00006 -0.00578 -0.02708 -0.03287 -1.05601 D138 -1.07093 0.00000 -0.00285 -0.02084 -0.02389 -1.09482 D139 1.04844 -0.00019 -0.00325 -0.02773 -0.03115 1.01729 D140 3.13596 -0.00004 -0.00275 -0.02331 -0.02624 3.10972 D141 3.13625 0.00015 -0.00395 -0.01871 -0.02248 3.11377 D142 -1.02757 -0.00004 -0.00435 -0.02559 -0.02975 -1.05731 D143 1.05996 0.00011 -0.00385 -0.02118 -0.02483 1.03512 D144 -1.95247 -0.00004 0.00611 0.03350 0.03964 -1.91284 D145 0.10342 0.00011 0.00865 0.03985 0.04842 0.15184 D146 2.23904 -0.00012 0.00592 0.02969 0.03559 2.27463 D147 -3.03663 0.00003 -0.01824 0.00468 -0.01358 -3.05022 D148 1.13753 0.00011 -0.01808 0.00821 -0.00989 1.12764 D149 -0.94784 0.00008 -0.01856 0.00744 -0.01114 -0.95898 D150 1.13048 0.00002 -0.01827 -0.00390 -0.02222 1.10827 D151 -0.97854 0.00010 -0.01811 -0.00037 -0.01852 -0.99706 D152 -3.06391 0.00007 -0.01858 -0.00114 -0.01977 -3.08368 D153 -0.92097 -0.00004 -0.01755 0.00693 -0.01056 -0.93153 D154 -3.02999 0.00004 -0.01739 0.01046 -0.00687 -3.03686 D155 1.16782 0.00001 -0.01787 0.00969 -0.00811 1.15970 D156 -1.33191 -0.00049 -0.00735 0.00159 -0.00590 -1.33781 D157 0.69948 -0.00015 -0.00517 0.01417 0.00878 0.70826 D158 2.84228 -0.00053 -0.00762 0.00046 -0.00730 2.83498 D159 2.99680 0.00008 0.01659 0.02770 0.04432 3.04112 D160 -0.13352 -0.00007 0.02677 0.03146 0.05824 -0.07528 D161 -1.15059 0.00006 0.01522 0.02697 0.04223 -1.10836 D162 2.00227 -0.00009 0.02540 0.03072 0.05615 2.05842 D163 0.87405 0.00005 0.02009 0.03188 0.05193 0.92598 D164 -2.25628 -0.00009 0.03027 0.03564 0.06585 -2.19042 D165 1.55707 -0.00019 -0.00121 -0.01832 -0.01946 1.53761 D166 -0.50879 -0.00012 0.00108 -0.01637 -0.01509 -0.52388 D167 -2.66717 -0.00014 -0.00312 -0.01958 -0.02264 -2.68981 D168 1.62697 -0.00021 -0.02229 -0.05492 -0.07713 1.54984 D169 -1.18708 -0.00033 -0.00802 -0.04441 -0.05244 -1.23952 D170 -2.51114 -0.00020 -0.01824 -0.05378 -0.07185 -2.58299 D171 0.95800 -0.00032 -0.00397 -0.04327 -0.04716 0.91083 D172 -0.49458 -0.00001 -0.02492 -0.04582 -0.07085 -0.56543 D173 2.97456 -0.00013 -0.01065 -0.03531 -0.04616 2.92839 D174 1.25549 0.00042 -0.02348 0.00556 -0.01780 1.23770 D175 -0.76902 0.00020 -0.02026 0.00752 -0.01244 -0.78146 D176 -2.90027 0.00027 -0.02015 0.00008 -0.01990 -2.92017 D177 1.21847 0.00019 0.01545 0.03526 0.05071 1.26918 D178 -0.86194 0.00022 0.01631 0.03629 0.05261 -0.80933 D179 -2.97404 0.00024 0.01555 0.03488 0.05043 -2.92361 D180 -1.17789 -0.00018 -0.00411 -0.01703 -0.02114 -1.19903 D181 0.91872 -0.00019 -0.00632 -0.02035 -0.02666 0.89206 D182 3.01188 -0.00024 -0.00441 -0.01986 -0.02428 2.98760 D183 3.02588 -0.00043 -0.00406 -0.01060 -0.01469 3.01119 D184 0.80259 -0.00003 -0.00472 -0.00543 -0.01015 0.79244 D185 -1.43367 0.00049 -0.00090 0.00154 0.00067 -1.43300 D186 -1.66742 0.00031 -0.00552 -0.00649 -0.01197 -1.67939 D187 0.57093 -0.00039 -0.00581 -0.01526 -0.02107 0.54986 D188 2.79772 -0.00023 -0.00863 -0.01614 -0.02480 2.77292 D189 -3.09017 -0.00016 -0.00299 -0.00728 -0.01026 -3.10043 D190 0.91854 0.00035 -0.00167 -0.00039 -0.00205 0.91648 D191 -0.86524 -0.00047 -0.00197 -0.00943 -0.01141 -0.87665 D192 0.64361 -0.00118 -0.04214 -0.09340 -0.13551 0.50810 D193 -1.63592 -0.00088 -0.03930 -0.08631 -0.12562 -1.76154 D194 2.85858 -0.00178 -0.04476 -0.10165 -0.14644 2.71214 D195 3.02825 -0.00017 -0.02158 -0.03151 -0.05312 2.97513 D196 -1.42383 0.00022 -0.01864 -0.02359 -0.04218 -1.46602 D197 0.78981 0.00052 -0.01913 -0.02260 -0.04175 0.74806 D198 -3.11327 -0.00078 -0.02436 -0.05296 -0.07736 3.09256 D199 0.93333 -0.00038 -0.02611 -0.05139 -0.07748 0.85585 D200 -1.25573 -0.00045 -0.02351 -0.04879 -0.07229 -1.32803 D201 1.77457 0.00050 0.03284 0.07069 0.10351 1.87808 D202 -0.50006 0.00107 0.03703 0.08114 0.11818 -0.38188 D203 -2.77489 0.00176 0.03657 0.08687 0.12344 -2.65145 D204 -1.63521 -0.00091 -0.02068 -0.05490 -0.07557 -1.71077 D205 0.59001 -0.00120 -0.01859 -0.05613 -0.07471 0.51530 D206 2.82099 -0.00127 -0.02309 -0.06353 -0.08663 2.73436 D207 2.79886 -0.00111 -0.01962 -0.05431 -0.07383 2.72504 D208 -1.32998 -0.00097 -0.02306 -0.05892 -0.08196 -1.41194 D209 0.89719 -0.00075 -0.02145 -0.05751 -0.07908 0.81811 Item Value Threshold Converged? Maximum Force 0.007746 0.002500 NO RMS Force 0.001092 0.001667 YES Maximum Displacement 1.365605 0.010000 NO RMS Displacement 0.336493 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.751132 3.927943 -2.194484 2 1 0 3.844734 1.594663 1.249637 3 1 0 -8.030795 -0.076087 -3.650586 4 1 0 -6.352771 -0.364915 -1.908557 5 1 0 -8.789034 1.476215 0.947150 6 1 0 -9.815194 1.651214 -3.063716 7 1 0 -10.406982 0.074631 -2.577913 8 1 0 4.546064 -2.742856 -0.208006 9 1 0 -5.650607 -1.523103 2.986592 10 1 0 5.085903 -0.711665 0.924641 11 1 0 -7.586968 -0.637181 2.016217 12 1 0 3.586945 -1.399824 -2.540156 13 1 0 -3.875207 0.283674 1.359494 14 1 0 6.024417 0.465040 -1.733412 15 1 0 -5.970603 1.493784 0.587527 16 1 0 2.120363 -2.519586 -0.888465 17 1 0 2.430568 -1.218640 0.296777 18 1 0 -4.460354 -2.707258 1.121931 19 1 0 -3.162856 -2.000565 2.126961 20 1 0 7.325828 6.709130 1.031831 21 1 0 6.027731 5.895818 1.864392 22 1 0 -12.731070 2.697083 -0.896695 23 1 0 -11.873045 1.978100 -2.217674 24 1 0 5.915735 -3.340356 -1.687494 25 1 0 -5.467049 1.038065 3.748212 26 1 0 -8.086842 1.213366 3.077172 27 6 0 7.986127 3.829057 -1.431865 28 6 0 4.664957 2.164144 0.840198 29 6 0 6.068506 3.700110 0.412395 30 6 0 6.338518 2.684071 -0.507109 31 6 0 6.882704 4.848643 0.321634 32 6 0 -8.255955 0.236195 -2.639434 33 6 0 -7.316828 0.069122 -1.699091 34 6 0 -8.693519 1.090460 -0.055059 35 6 0 -9.706615 1.297382 -0.922564 36 6 0 -10.893502 1.987955 -0.368287 37 6 0 -9.621475 0.820727 -2.361018 38 6 0 4.863016 -1.926943 -0.862236 39 6 0 -5.466799 -0.510652 2.605861 40 6 0 5.572868 -0.824348 -0.051975 41 6 0 -6.793001 0.114362 2.036333 42 6 0 3.674564 -1.146100 -1.478184 43 6 0 -4.561640 -0.573135 1.342330 44 6 0 5.313574 0.428886 -0.899838 45 6 0 -6.426726 0.486734 0.584637 46 6 0 2.366083 -1.457632 -0.769870 47 6 0 -3.776160 -1.858548 1.232958 48 7 0 7.280933 2.693654 -1.456068 49 7 0 7.842061 4.890514 -0.621351 50 7 0 5.018521 3.359479 1.245843 51 7 0 5.429422 1.685927 -0.211651 52 7 0 -7.531611 0.420006 -0.356801 53 7 0 6.733498 5.905536 1.149180 54 7 0 -11.902569 2.249509 -1.250801 55 8 0 9.092132 -2.229356 0.611083 56 8 0 7.413809 -1.853613 2.439288 57 8 0 -0.926528 0.419098 -1.522258 58 8 0 -2.312878 -3.826798 -1.413094 59 8 0 -10.987246 2.317646 0.817315 60 8 0 6.850335 -3.601372 0.573166 61 8 0 -0.084200 -0.271487 0.832835 62 8 0 -1.405438 -3.678666 1.026010 63 8 0 3.971845 0.255270 -1.350443 64 8 0 -5.460760 -0.479748 0.226615 65 8 0 5.734752 -2.408242 -1.871728 66 8 0 -4.920064 0.227164 3.676737 67 8 0 -7.153474 1.244715 2.824847 68 8 0 6.970355 -1.017565 0.119108 69 8 0 1.315896 -0.666347 -1.365626 70 8 0 -2.916144 -1.776871 0.072971 71 8 0 -0.686050 -2.085225 -0.994127 72 15 0 7.511461 -2.316598 0.897973 73 15 0 -0.091103 -0.586452 -0.600720 74 15 0 -1.809378 -2.916695 -0.169946 75 1 0 9.313981 -2.595299 -0.257965 76 1 0 7.390567 -2.622289 3.027863 77 1 0 -0.939980 0.161592 -2.456870 78 1 0 -2.704001 -4.648655 -1.082960 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0935082 0.0165635 0.0152762 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6900.3604945709 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.60331681 A.U. after 13 cycles Convg = 0.7116D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005166177 RMS 0.001133365 Step number 10 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00236 0.00238 0.00316 0.00429 Eigenvalues --- 0.00804 0.01051 0.01173 0.01246 0.01306 Eigenvalues --- 0.01355 0.01404 0.01836 0.01839 0.01982 Eigenvalues --- 0.02103 0.02178 0.02197 0.02229 0.02262 Eigenvalues --- 0.02298 0.02325 0.02337 0.02358 0.02384 Eigenvalues --- 0.02403 0.02518 0.02571 0.02590 0.02604 Eigenvalues --- 0.02717 0.02748 0.02891 0.02895 0.02910 Eigenvalues --- 0.03054 0.03198 0.03210 0.03217 0.03719 Eigenvalues --- 0.03738 0.04001 0.04270 0.04410 0.04728 Eigenvalues --- 0.04914 0.04951 0.05065 0.05154 0.05217 Eigenvalues --- 0.05251 0.05312 0.05339 0.05363 0.05367 Eigenvalues --- 0.05391 0.05417 0.05461 0.05496 0.05508 Eigenvalues --- 0.05515 0.05520 0.05524 0.05551 0.05720 Eigenvalues --- 0.05788 0.05890 0.06010 0.06073 0.06178 Eigenvalues --- 0.06407 0.06981 0.07122 0.07456 0.07832 Eigenvalues --- 0.08438 0.08582 0.09859 0.09972 0.10227 Eigenvalues --- 0.11139 0.11615 0.11664 0.13152 0.13316 Eigenvalues --- 0.13482 0.13831 0.13835 0.13890 0.14164 Eigenvalues --- 0.14358 0.14548 0.14694 0.14995 0.15485 Eigenvalues --- 0.15689 0.15979 0.15993 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16005 0.16013 0.16034 0.16225 Eigenvalues --- 0.16480 0.16585 0.16593 0.16913 0.17017 Eigenvalues --- 0.17645 0.18300 0.19183 0.20201 0.20718 Eigenvalues --- 0.20918 0.21385 0.21641 0.21766 0.21884 Eigenvalues --- 0.21948 0.22071 0.22078 0.22515 0.22973 Eigenvalues --- 0.23279 0.23441 0.23571 0.23642 0.24218 Eigenvalues --- 0.24829 0.24993 0.24999 0.24999 0.25000 Eigenvalues --- 0.25002 0.25004 0.25030 0.25041 0.25105 Eigenvalues --- 0.25552 0.25597 0.26104 0.27515 0.27625 Eigenvalues --- 0.28030 0.28163 0.28248 0.28889 0.33771 Eigenvalues --- 0.33936 0.34056 0.34068 0.34090 0.34100 Eigenvalues --- 0.34233 0.34254 0.34283 0.34298 0.34329 Eigenvalues --- 0.34350 0.34455 0.34493 0.34639 0.37039 Eigenvalues --- 0.37055 0.38022 0.38465 0.39175 0.39779 Eigenvalues --- 0.40143 0.40546 0.41264 0.41444 0.41962 Eigenvalues --- 0.43245 0.44048 0.44498 0.48389 0.48532 Eigenvalues --- 0.49333 0.49539 0.50282 0.50408 0.50736 Eigenvalues --- 0.50987 0.51311 0.51472 0.51812 0.52107 Eigenvalues --- 0.53116 0.53363 0.55103 0.55461 0.55716 Eigenvalues --- 0.56279 0.56621 0.57466 0.57933 0.58618 Eigenvalues --- 0.60864 0.61116 0.61160 0.63524 0.65286 Eigenvalues --- 0.67644 0.72685 0.76701 0.76815 0.77028 Eigenvalues --- 0.83865 0.90822 0.93120 0.94364 0.94819 Eigenvalues --- 0.95769 0.97736 0.99281 0.99500 0.99542 Eigenvalues --- 1.00043 1.01027 1.054971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.948 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.84560 -0.84560 Cosine: 0.948 > 0.500 Length: 1.113 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.254 Iteration 1 RMS(Cart)= 0.26231579 RMS(Int)= 0.01605205 Iteration 2 RMS(Cart)= 0.02679817 RMS(Int)= 0.00114254 Iteration 3 RMS(Cart)= 0.00119482 RMS(Int)= 0.00009535 Iteration 4 RMS(Cart)= 0.00000448 RMS(Int)= 0.00009530 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009530 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04981 0.00229 -0.00144 -0.00263 -0.00406 2.04574 R2 2.03943 0.00168 -0.00097 -0.00172 -0.00269 2.03674 R3 2.04462 0.00271 -0.00205 -0.00416 -0.00622 2.03840 R4 2.03676 0.00272 -0.00166 -0.00318 -0.00484 2.03192 R5 2.03736 0.00306 -0.00243 -0.00496 -0.00739 2.02997 R6 2.08814 0.00008 0.00004 0.00015 0.00018 2.08833 R7 2.08789 0.00055 -0.00003 0.00015 0.00012 2.08801 R8 2.06507 0.00015 -0.00046 -0.00099 -0.00145 2.06362 R9 2.07336 0.00062 -0.00127 -0.00296 -0.00423 2.06914 R10 2.07320 0.00025 0.00013 0.00035 0.00048 2.07369 R11 2.06630 0.00049 -0.00063 -0.00148 -0.00210 2.06419 R12 2.06995 0.00027 -0.00018 -0.00035 -0.00053 2.06942 R13 2.07492 0.00058 -0.00005 0.00027 0.00022 2.07515 R14 2.07134 0.00030 -0.00009 -0.00005 -0.00014 2.07120 R15 2.08916 0.00004 0.00019 0.00063 0.00083 2.08999 R16 2.07198 -0.00005 0.00010 0.00024 0.00034 2.07232 R17 2.06924 0.00017 -0.00008 -0.00022 -0.00030 2.06894 R18 2.07074 0.00019 -0.00031 -0.00093 -0.00124 2.06950 R19 2.06625 -0.00003 -0.00003 -0.00018 -0.00021 2.06604 R20 1.89952 0.00267 -0.00131 -0.00252 -0.00383 1.89568 R21 1.89890 0.00267 -0.00131 -0.00254 -0.00386 1.89504 R22 1.90115 0.00282 -0.00146 -0.00286 -0.00432 1.89683 R23 1.89857 0.00245 -0.00127 -0.00253 -0.00380 1.89477 R24 1.82780 0.00145 -0.00003 0.00119 0.00116 1.82896 R25 1.85334 -0.00444 0.00141 0.00165 0.00306 1.85640 R26 1.82809 0.00038 -0.00052 -0.00111 -0.00163 1.82645 R27 2.52618 0.00004 0.00002 0.00016 0.00020 2.52637 R28 2.53842 -0.00041 0.00019 0.00032 0.00052 2.53893 R29 2.47719 -0.00132 0.00051 0.00074 0.00125 2.47844 R30 2.61813 0.00184 -0.00084 -0.00146 -0.00230 2.61583 R31 2.63935 -0.00016 0.00004 0.00005 0.00008 2.63943 R32 2.66598 0.00032 0.00002 0.00027 0.00028 2.66626 R33 2.61379 0.00185 -0.00098 -0.00191 -0.00290 2.61090 R34 2.52741 0.00010 0.00006 0.00019 0.00025 2.52766 R35 2.61168 0.00233 -0.00092 -0.00134 -0.00226 2.60942 R36 2.54331 0.00011 -0.00002 0.00007 0.00005 2.54336 R37 2.55226 0.00225 -0.00079 -0.00138 -0.00217 2.55009 R38 2.53119 -0.00054 0.00016 0.00003 0.00019 2.53138 R39 2.85582 0.00107 -0.00100 -0.00236 -0.00337 2.85245 R40 2.65303 0.00183 -0.00111 -0.00201 -0.00311 2.64992 R41 2.55060 0.00098 0.00012 0.00091 0.00103 2.55163 R42 2.59835 0.00187 0.00011 0.00136 0.00148 2.59983 R43 2.79834 0.00237 -0.00316 -0.00718 -0.01034 2.78799 R44 2.86815 0.00078 -0.00040 -0.00080 -0.00121 2.86695 R45 2.58102 0.00436 -0.00224 -0.00453 -0.00678 2.57424 R46 2.33221 -0.00000 0.00057 0.00137 0.00194 2.33416 R47 2.91295 0.00260 0.00042 0.00430 0.00462 2.91757 R48 2.92848 -0.00111 -0.00058 -0.00304 -0.00386 2.92462 R49 2.67958 -0.00171 0.00037 -0.00146 -0.00109 2.67849 R50 2.97223 -0.00216 0.00218 0.00440 0.00654 2.97877 R51 2.93956 -0.00134 0.00227 0.00429 0.00659 2.94615 R52 2.66583 -0.00372 0.00191 0.00132 0.00323 2.66906 R53 2.90102 -0.00052 0.00012 0.00032 0.00059 2.90161 R54 2.68552 0.00308 -0.00165 -0.00205 -0.00371 2.68181 R55 2.91547 0.00099 -0.00297 -0.00699 -0.01000 2.90547 R56 2.69204 -0.00244 0.00117 0.00216 0.00333 2.69537 R57 2.87268 -0.00057 0.00006 -0.00035 -0.00028 2.87240 R58 2.71788 -0.00058 -0.00009 -0.00101 -0.00111 2.71676 R59 2.85419 -0.00039 0.00022 0.00038 0.00060 2.85479 R60 2.71356 -0.00172 0.00068 0.00008 0.00080 2.71436 R61 2.71699 0.00022 -0.00047 -0.00122 -0.00169 2.71529 R62 2.69472 -0.00138 0.00074 0.00104 0.00201 2.69673 R63 2.74598 0.00069 -0.00138 -0.00322 -0.00460 2.74138 R64 2.66937 -0.00001 0.00052 0.00234 0.00287 2.67224 R65 2.72799 0.00100 -0.00222 -0.00504 -0.00727 2.72072 R66 2.73317 0.00051 -0.00185 -0.00402 -0.00587 2.72730 R67 3.04031 -0.00235 -0.00328 -0.00910 -0.01238 3.02793 R68 1.83057 0.00312 -0.00210 -0.00459 -0.00669 1.82388 R69 3.04682 -0.00245 -0.00378 -0.01062 -0.01440 3.03242 R70 1.83004 0.00358 -0.00214 -0.00454 -0.00668 1.82336 R71 3.02256 -0.00175 -0.00318 -0.00876 -0.01195 3.01061 R72 1.83215 0.00262 -0.00193 -0.00432 -0.00625 1.82590 R73 3.06300 -0.00342 -0.00335 -0.00953 -0.01289 3.05011 R74 1.82964 0.00318 -0.00206 -0.00444 -0.00650 1.82314 R75 2.79860 0.00370 -0.00026 0.00056 0.00030 2.79890 R76 2.77367 0.00181 -0.00021 -0.00004 -0.00025 2.77342 R77 2.78635 0.00146 -0.00011 0.00015 0.00003 2.78639 R78 3.03941 -0.00056 -0.00376 -0.01008 -0.01384 3.02557 R79 3.03012 -0.00000 -0.00359 -0.00946 -0.01305 3.01707 R80 3.03720 -0.00240 -0.00370 -0.01053 -0.01422 3.02297 R81 3.13663 -0.00358 -0.00121 -0.00306 -0.00428 3.13236 R82 3.06607 0.00007 -0.00233 -0.00543 -0.00776 3.05831 A1 2.02277 -0.00028 0.00044 0.00119 0.00145 2.02423 A2 2.01288 -0.00046 0.00034 0.00074 0.00090 2.01378 A3 2.24657 0.00086 -0.00095 -0.00166 -0.00273 2.24385 A4 2.17579 0.00072 -0.00101 -0.00169 -0.00272 2.17307 A5 2.12381 -0.00093 0.00135 0.00249 0.00382 2.12763 A6 1.98325 0.00021 -0.00035 -0.00049 -0.00086 1.98239 A7 2.02452 -0.00058 0.00022 0.00025 0.00045 2.02497 A8 1.94368 0.00028 -0.00040 -0.00092 -0.00133 1.94235 A9 2.31497 0.00030 0.00018 0.00070 0.00089 2.31587 A10 2.21196 0.00088 -0.00056 -0.00082 -0.00139 2.21057 A11 1.83121 -0.00041 0.00031 0.00077 0.00108 1.83229 A12 2.24000 -0.00046 0.00025 0.00004 0.00029 2.24029 A13 2.07350 0.00021 -0.00014 -0.00023 -0.00038 2.07312 A14 2.13400 -0.00016 0.00015 0.00027 0.00041 2.13442 A15 2.07569 -0.00006 -0.00001 -0.00004 -0.00004 2.07565 A16 2.06483 -0.00045 0.00053 0.00106 0.00159 2.06642 A17 2.06218 -0.00011 0.00028 0.00080 0.00108 2.06326 A18 2.15608 0.00056 -0.00082 -0.00188 -0.00269 2.15339 A19 2.14234 0.00081 -0.00158 -0.00304 -0.00463 2.13771 A20 2.00788 -0.00091 0.00126 0.00204 0.00328 2.01117 A21 2.13268 0.00010 0.00029 0.00092 0.00122 2.13390 A22 2.06703 0.00043 0.00146 0.00458 0.00602 2.07305 A23 2.04129 0.00037 -0.00092 -0.00224 -0.00317 2.03812 A24 2.17485 -0.00080 -0.00054 -0.00233 -0.00285 2.17200 A25 2.01809 -0.00048 0.00075 0.00218 0.00293 2.02102 A26 2.11635 0.00082 -0.00045 -0.00033 -0.00078 2.11557 A27 2.14858 -0.00034 -0.00032 -0.00188 -0.00220 2.14638 A28 2.02596 -0.00114 0.00133 0.00233 0.00366 2.02962 A29 2.14723 0.00105 -0.00006 0.00117 0.00111 2.14834 A30 2.11000 0.00008 -0.00127 -0.00350 -0.00477 2.10523 A31 1.83180 -0.00018 -0.00016 -0.00042 -0.00058 1.83122 A32 1.90917 0.00033 -0.00031 -0.00066 -0.00096 1.90820 A33 1.93567 -0.00001 -0.00016 -0.00058 -0.00074 1.93493 A34 1.92308 0.00016 -0.00047 -0.00103 -0.00151 1.92157 A35 1.93718 0.00023 0.00004 0.00037 0.00042 1.93760 A36 1.92491 -0.00049 0.00098 0.00215 0.00312 1.92803 A37 1.93150 -0.00056 -0.00108 -0.00376 -0.00453 1.92697 A38 1.97331 0.00011 -0.00029 -0.00304 -0.00312 1.97019 A39 1.92954 0.00015 -0.00254 -0.00662 -0.00936 1.92017 A40 1.77386 -0.00006 0.00212 0.00789 0.00919 1.78305 A41 1.91123 0.00201 0.00289 0.01390 0.01704 1.92828 A42 1.93856 -0.00159 -0.00055 -0.00653 -0.00707 1.93149 A43 1.92953 -0.00141 0.00487 0.01073 0.01556 1.94509 A44 1.92014 -0.00029 -0.00129 -0.00220 -0.00333 1.91681 A45 1.85890 0.00231 -0.00926 -0.01646 -0.02562 1.83328 A46 1.78491 0.00259 -0.00242 -0.00333 -0.00587 1.77904 A47 1.97559 -0.00035 0.00029 -0.00453 -0.00427 1.97132 A48 1.99555 -0.00302 0.00842 0.01713 0.02563 2.02117 A49 1.91451 0.00031 -0.00142 -0.00218 -0.00348 1.91102 A50 1.91010 0.00083 0.00021 0.00255 0.00285 1.91295 A51 1.92121 -0.00074 0.00023 -0.00205 -0.00195 1.91926 A52 1.78835 -0.00126 0.00207 0.00542 0.00695 1.79530 A53 2.00300 0.00180 -0.00136 -0.00030 -0.00150 2.00150 A54 1.92152 -0.00094 0.00043 -0.00282 -0.00212 1.91940 A55 1.92388 0.00012 -0.00014 0.00090 0.00069 1.92457 A56 1.89755 0.00154 -0.00109 -0.00030 -0.00143 1.89612 A57 1.95176 -0.00045 0.00205 0.00489 0.00664 1.95840 A58 1.80951 -0.00265 0.00186 0.00455 0.00643 1.81594 A59 1.90524 0.00202 0.00393 0.01163 0.01565 1.92089 A60 1.97076 -0.00072 -0.00652 -0.02155 -0.02808 1.94268 A61 1.90708 -0.00079 0.00049 -0.00058 -0.00005 1.90703 A62 1.91284 0.00030 -0.00008 0.00077 0.00054 1.91339 A63 1.90534 0.00036 0.00131 0.00434 0.00580 1.91114 A64 1.95158 0.00108 -0.00297 -0.00665 -0.00937 1.94222 A65 1.87249 0.00010 0.00111 0.00348 0.00400 1.87649 A66 1.91369 -0.00106 0.00028 -0.00109 -0.00060 1.91309 A67 1.89625 0.00001 0.00238 0.00811 0.01052 1.90677 A68 1.91784 -0.00033 0.00041 0.00073 0.00118 1.91902 A69 1.93141 0.00012 0.00097 0.00192 0.00289 1.93430 A70 1.97754 0.00062 -0.00220 -0.00499 -0.00724 1.97030 A71 1.83813 -0.00060 -0.00024 -0.00368 -0.00399 1.83415 A72 1.90151 0.00017 -0.00128 -0.00215 -0.00347 1.89804 A73 1.91495 -0.00020 -0.00025 -0.00109 -0.00138 1.91358 A74 1.85763 0.00027 -0.00049 -0.00159 -0.00211 1.85552 A75 1.95401 0.00037 -0.00192 -0.00406 -0.00592 1.94809 A76 2.02169 -0.00006 0.00037 0.00149 0.00202 2.02371 A77 1.80704 0.00071 0.00050 0.00285 0.00311 1.81016 A78 1.91082 -0.00108 0.00170 0.00223 0.00398 1.91481 A79 1.89162 -0.00026 0.00031 -0.00057 -0.00026 1.89136 A80 1.93610 0.00072 -0.00032 -0.00025 -0.00058 1.93552 A81 1.91960 -0.00025 -0.00180 -0.00410 -0.00591 1.91370 A82 2.00206 -0.00070 0.00128 0.00144 0.00276 2.00482 A83 1.80873 0.00155 -0.00133 0.00123 -0.00019 1.80855 A84 1.90110 -0.00103 0.00166 0.00205 0.00375 1.90485 A85 1.90705 -0.00011 -0.00027 -0.00005 -0.00033 1.90673 A86 1.91877 0.00014 -0.00106 -0.00288 -0.00394 1.91483 A87 1.89993 0.00046 -0.00021 -0.00093 -0.00113 1.89880 A88 1.93742 0.00025 -0.00078 -0.00123 -0.00202 1.93540 A89 1.90203 0.00074 0.00006 0.00202 0.00208 1.90411 A90 1.89817 -0.00147 0.00228 0.00312 0.00540 1.90357 A91 1.90971 0.00004 -0.00070 -0.00135 -0.00204 1.90767 A92 1.91961 -0.00000 0.00007 -0.00105 -0.00098 1.91863 A93 1.91107 0.00034 -0.00018 -0.00144 -0.00162 1.90946 A94 1.92094 -0.00005 0.00004 0.00116 0.00119 1.92214 A95 1.90663 0.00066 -0.00037 0.00136 0.00098 1.90761 A96 1.89574 -0.00099 0.00115 0.00134 0.00249 1.89823 A97 1.94438 -0.00097 0.00090 0.00153 0.00247 1.94685 A98 2.06534 -0.00038 0.00052 0.00097 0.00153 2.06687 A99 1.81610 0.00027 0.00028 0.00062 0.00088 1.81698 A100 1.85040 -0.00033 0.00017 -0.00016 -0.00003 1.85036 A101 2.24045 -0.00005 0.00034 0.00082 0.00110 2.24156 A102 2.19212 0.00039 -0.00054 -0.00095 -0.00155 2.19058 A103 2.04988 -0.00017 0.00034 0.00091 0.00118 2.05106 A104 2.11132 -0.00093 -0.00213 -0.00766 -0.00985 2.10147 A105 2.06913 0.00120 0.00018 0.00217 0.00223 2.07136 A106 2.09984 0.00019 -0.00031 -0.00055 -0.00087 2.09897 A107 2.08170 -0.00014 0.00008 0.00005 0.00011 2.08181 A108 2.10149 -0.00005 0.00020 0.00036 0.00053 2.10203 A109 2.07501 -0.00006 0.00023 0.00056 0.00079 2.07580 A110 2.05577 -0.00036 0.00031 0.00041 0.00072 2.05649 A111 2.15123 0.00042 -0.00055 -0.00096 -0.00151 2.14972 A112 1.94389 -0.00002 0.00175 0.00462 0.00637 1.95026 A113 1.93321 0.00028 0.00093 0.00287 0.00380 1.93701 A114 1.97760 0.00009 0.00189 0.00451 0.00640 1.98400 A115 1.91834 -0.00044 -0.00097 -0.00486 -0.00582 1.91252 A116 1.91897 0.00019 -0.00032 -0.00141 -0.00234 1.91663 A117 1.85017 -0.00064 -0.00013 0.00032 0.00014 1.85030 A118 1.88235 -0.00294 -0.00149 -0.01386 -0.01535 1.86700 A119 1.84586 0.00150 0.00086 -0.00225 -0.00140 1.84446 A120 1.94207 -0.00327 0.00248 0.00033 0.00281 1.94488 A121 2.09317 0.00517 0.00234 0.01435 0.01669 2.10987 A122 2.05872 0.00279 -0.00167 -0.00102 -0.00269 2.05603 A123 2.08362 0.00176 0.00074 0.00408 0.00482 2.08844 A124 2.20248 0.00166 -0.00674 -0.01957 -0.02631 2.17617 A125 1.78687 -0.00050 0.00120 0.00211 0.00326 1.79013 A126 2.03368 -0.00022 -0.00201 -0.00663 -0.00864 2.02504 A127 1.77255 -0.00087 0.00167 0.00365 0.00528 1.77783 A128 2.01722 -0.00052 -0.00048 -0.00255 -0.00302 2.01420 A129 1.78301 -0.00003 0.00239 0.00723 0.00959 1.79260 A130 2.03116 0.00189 -0.00182 -0.00150 -0.00332 2.02784 A131 2.01559 0.00002 0.00021 0.00063 0.00085 2.01644 A132 1.78728 -0.00109 0.00182 0.00319 0.00500 1.79228 A133 1.81718 -0.00053 0.00032 -0.00041 -0.00012 1.81706 A134 2.06290 0.00109 -0.00259 -0.00502 -0.00760 2.05530 A135 2.01191 -0.00054 -0.00049 -0.00235 -0.00283 2.00907 A136 1.72791 0.00097 0.00128 0.00525 0.00653 1.73443 A137 2.00097 0.00061 -0.00206 -0.00509 -0.00714 1.99383 A138 1.87571 -0.00160 -0.00013 -0.00331 -0.00353 1.87218 A139 1.68426 0.00085 0.00294 0.00951 0.01244 1.69670 A140 2.01812 0.00132 -0.00025 0.00179 0.00153 2.01965 A141 2.07965 -0.00055 -0.00275 -0.00865 -0.01139 2.06826 A142 1.76207 -0.00100 0.00327 0.00786 0.01112 1.77319 D1 -3.10781 -0.00172 0.00941 -0.00272 0.00669 -3.10112 D2 -0.01605 0.00123 -0.00628 0.00429 -0.00197 -0.01803 D3 3.10764 0.00172 -0.00921 0.00409 -0.00511 3.10253 D4 0.01565 -0.00122 0.00640 -0.00290 0.00349 0.01914 D5 -3.10601 0.00005 -0.00052 0.00026 -0.00021 -3.10622 D6 0.00822 -0.00020 -0.00072 0.01358 0.01287 0.02109 D7 3.09976 -0.00000 0.00067 -0.00126 -0.00058 3.09918 D8 -0.02053 0.00000 0.00320 0.01334 0.01658 -0.00395 D9 -0.01539 0.00022 0.00090 -0.01406 -0.01316 -0.02855 D10 -3.13567 0.00022 0.00343 0.00054 0.00400 -3.13167 D11 -0.00215 -0.00016 0.00040 -0.00093 -0.00053 -0.00268 D12 3.13527 -0.00003 -0.00008 -0.00479 -0.00487 3.13040 D13 3.13458 -0.00012 0.00073 0.00380 0.00453 3.13911 D14 -0.01118 0.00001 0.00025 -0.00006 0.00019 -0.01099 D15 0.00058 0.00023 -0.00062 0.00254 0.00192 0.00250 D16 -3.13935 0.00007 0.00039 0.00343 0.00382 -3.13552 D17 -3.13486 0.00018 -0.00104 -0.00344 -0.00449 -3.13935 D18 0.00840 0.00002 -0.00003 -0.00255 -0.00258 0.00581 D19 0.00212 0.00012 0.00027 -0.00810 -0.00783 -0.00571 D20 3.13778 0.00017 0.00068 -0.00233 -0.00165 3.13613 D21 0.00881 -0.00049 0.00264 -0.00218 0.00046 0.00927 D22 -3.12765 -0.00065 0.00323 0.00257 0.00581 -3.12184 D23 0.01516 -0.00013 -0.00064 0.00783 0.00720 0.02236 D24 3.13621 -0.00014 -0.00308 -0.00622 -0.00927 3.12694 D25 -3.13068 0.00001 -0.00113 0.00388 0.00275 -3.12793 D26 -0.00964 -0.00000 -0.00357 -0.01017 -0.01372 -0.02336 D27 -0.00640 0.00037 -0.00231 -0.00091 -0.00323 -0.00963 D28 3.13359 0.00053 -0.00329 -0.00178 -0.00507 3.12851 D29 -3.11904 -0.00013 0.00426 0.01096 0.01523 -3.10382 D30 0.00425 -0.00025 0.00194 0.00219 0.00414 0.00838 D31 0.02421 -0.00029 0.00527 0.01186 0.01713 0.04135 D32 -3.13568 -0.00041 0.00296 0.00309 0.00604 -3.12964 D33 -0.00393 -0.00008 -0.00055 -0.00150 -0.00205 -0.00598 D34 -3.11848 -0.00009 0.00085 0.00229 0.00314 -3.11534 D35 3.12272 -0.00010 -0.00089 -0.00293 -0.00384 3.11888 D36 0.00816 -0.00010 0.00051 0.00085 0.00135 0.00952 D37 -0.92952 -0.00013 -0.00022 -0.00074 -0.00097 -0.93048 D38 1.07564 -0.00007 -0.00085 -0.00220 -0.00305 1.07259 D39 -3.06293 -0.00000 -0.00045 -0.00098 -0.00143 -3.06436 D40 2.22700 -0.00011 0.00012 0.00069 0.00082 2.22782 D41 -2.05103 -0.00005 -0.00051 -0.00077 -0.00126 -2.05230 D42 0.09358 0.00001 -0.00011 0.00045 0.00035 0.09393 D43 3.03861 0.00013 -0.00034 -0.00040 -0.00073 3.03789 D44 0.24551 -0.00041 0.00493 0.01365 0.01854 0.26406 D45 -0.12808 0.00016 -0.00167 -0.00399 -0.00568 -0.13376 D46 -2.92118 -0.00038 0.00360 0.01006 0.01359 -2.90759 D47 -0.05305 0.00022 -0.00410 -0.00650 -0.01062 -0.06367 D48 3.10761 0.00008 -0.00286 -0.00479 -0.00767 3.09994 D49 3.09230 0.00027 -0.00362 -0.00667 -0.01030 3.08200 D50 -0.03022 0.00013 -0.00239 -0.00496 -0.00736 -0.03758 D51 -2.99742 -0.00018 0.00310 0.00584 0.00898 -2.98845 D52 -0.19567 -0.00008 -0.00248 -0.00988 -0.01243 -0.20811 D53 0.14045 -0.00023 0.00264 0.00603 0.00869 0.14914 D54 2.94220 -0.00013 -0.00294 -0.00969 -0.01272 2.92948 D55 3.09787 0.00018 0.00055 -0.00124 -0.00069 3.09719 D56 -0.04324 0.00012 -0.00026 -0.00038 -0.00065 -0.04389 D57 -0.06318 0.00034 -0.00071 -0.00297 -0.00367 -0.06685 D58 3.07889 0.00027 -0.00152 -0.00212 -0.00363 3.07526 D59 -2.20066 -0.00008 0.00083 0.00126 0.00210 -2.19856 D60 2.05341 0.00001 0.00109 0.00191 0.00302 2.05643 D61 -0.08293 -0.00001 0.00099 0.00149 0.00249 -0.08044 D62 0.96145 -0.00023 0.00215 0.00306 0.00521 0.96666 D63 -1.06766 -0.00014 0.00241 0.00371 0.00612 -1.06154 D64 3.07918 -0.00015 0.00231 0.00329 0.00560 3.08478 D65 3.11517 0.00010 -0.00165 -0.00243 -0.00408 3.11109 D66 0.02635 -0.00002 -0.00144 -0.00259 -0.00403 0.02232 D67 -0.02689 0.00016 -0.00086 -0.00326 -0.00412 -0.03101 D68 -3.11570 0.00005 -0.00064 -0.00343 -0.00407 -3.11977 D69 -0.64505 0.00042 0.01101 0.04582 0.05684 -0.58821 D70 -2.67273 -0.00001 0.01031 0.04108 0.05154 -2.62120 D71 1.52817 0.00104 0.00913 0.04111 0.05035 1.57852 D72 1.45527 0.00027 0.01135 0.04496 0.05624 1.51151 D73 -0.57241 -0.00017 0.01066 0.04021 0.05093 -0.52148 D74 -2.65469 0.00088 0.00947 0.04024 0.04974 -2.60495 D75 -2.77646 -0.00074 0.01295 0.04731 0.06021 -2.71625 D76 1.47904 -0.00117 0.01225 0.04256 0.05491 1.53395 D77 -0.60324 -0.00013 0.01107 0.04260 0.05372 -0.54952 D78 -1.86880 -0.00018 -0.01066 -0.04308 -0.05388 -1.92268 D79 0.25198 0.00035 -0.01239 -0.04685 -0.05932 0.19266 D80 2.35084 -0.00024 -0.01309 -0.04990 -0.06304 2.28779 D81 2.34373 0.00046 -0.01051 -0.04192 -0.05254 2.29119 D82 -1.81867 0.00100 -0.01224 -0.04570 -0.05798 -1.87665 D83 0.28018 0.00041 -0.01294 -0.04874 -0.06170 0.21848 D84 0.31213 -0.00115 -0.01472 -0.05937 -0.07408 0.23806 D85 2.43291 -0.00061 -0.01645 -0.06315 -0.07951 2.35340 D86 -1.75141 -0.00120 -0.01715 -0.06619 -0.08324 -1.83465 D87 -0.09886 -0.00337 -0.06930 -0.29464 -0.36388 -0.46274 D88 2.03373 -0.00264 -0.07037 -0.29443 -0.36442 1.66930 D89 -2.30421 -0.00245 -0.06655 -0.28077 -0.34774 -2.65195 D90 -0.13224 0.00051 -0.00140 0.02309 0.02165 -0.11059 D91 -2.16057 0.00007 -0.00105 0.02062 0.01957 -2.14100 D92 2.01801 0.00137 0.00362 0.03757 0.04117 2.05918 D93 1.91164 0.00094 -0.00201 0.02346 0.02143 1.93307 D94 -0.11669 0.00050 -0.00167 0.02099 0.01934 -0.09735 D95 -2.22130 0.00180 0.00300 0.03794 0.04095 -2.18035 D96 -2.21603 -0.00122 0.00678 0.03964 0.04641 -2.16962 D97 2.03883 -0.00166 0.00712 0.03717 0.04433 2.08316 D98 -0.06578 -0.00036 0.01179 0.05412 0.06593 0.00015 D99 -2.49384 -0.00085 0.00601 -0.00642 -0.00042 -2.49426 D100 -0.35710 -0.00085 0.00679 -0.00297 0.00379 -0.35331 D101 1.71956 -0.00068 0.00383 -0.01072 -0.00689 1.71268 D102 1.73874 -0.00047 0.00223 -0.01606 -0.01378 1.72496 D103 -2.40770 -0.00046 0.00302 -0.01260 -0.00957 -2.41727 D104 -0.33104 -0.00029 0.00006 -0.02036 -0.02025 -0.35128 D105 -0.40331 -0.00014 -0.00106 -0.01764 -0.01870 -0.42201 D106 1.73343 -0.00013 -0.00028 -0.01419 -0.01449 1.71894 D107 -2.47309 0.00003 -0.00324 -0.02194 -0.02517 -2.49826 D108 -2.23262 0.00077 -0.03898 -0.12375 -0.16294 -2.39556 D109 -0.10869 0.00038 -0.03912 -0.12443 -0.16348 -0.27218 D110 1.92606 0.00139 -0.03625 -0.11996 -0.15608 1.76998 D111 2.84582 -0.00060 -0.00266 -0.01684 -0.01940 2.82642 D112 0.74281 -0.00076 -0.00208 -0.01496 -0.01698 0.72582 D113 -1.34893 0.00012 -0.00474 -0.02054 -0.02526 -1.37419 D114 -1.40651 -0.00054 -0.00315 -0.01552 -0.01865 -1.42516 D115 2.77366 -0.00069 -0.00257 -0.01364 -0.01622 2.75744 D116 0.68193 0.00019 -0.00523 -0.01922 -0.02450 0.65743 D117 0.73195 0.00038 -0.00334 -0.01415 -0.01747 0.71448 D118 -1.37106 0.00023 -0.00277 -0.01227 -0.01505 -1.38611 D119 2.82039 0.00110 -0.00543 -0.01785 -0.02333 2.79707 D120 1.09882 0.00156 0.02396 0.09100 0.11496 1.21378 D121 -1.07086 0.00039 0.02671 0.09579 0.12229 -0.94857 D122 -3.07716 0.00151 0.02464 0.09105 0.11589 -2.96127 D123 2.73224 -0.00034 0.00491 -0.01448 -0.00949 2.72275 D124 0.55822 -0.00058 0.00416 -0.01474 -0.01051 0.54772 D125 -1.51206 0.00003 0.00233 -0.01881 -0.01643 -1.52849 D126 -1.50414 -0.00085 0.00521 -0.01128 -0.00607 -1.51021 D127 2.60503 -0.00109 0.00446 -0.01154 -0.00709 2.59794 D128 0.53475 -0.00048 0.00262 -0.01561 -0.01302 0.52173 D129 0.55555 -0.00041 0.00782 -0.00539 0.00236 0.55790 D130 -1.61847 -0.00065 0.00708 -0.00566 0.00134 -1.61713 D131 2.59444 -0.00004 0.00524 -0.00972 -0.00459 2.58985 D132 -0.16743 0.00079 0.06241 0.21180 0.27431 0.10688 D133 -2.30099 -0.00046 0.05864 0.19936 0.25778 -2.04321 D134 1.97941 0.00195 0.05756 0.19893 0.25662 2.23603 D135 1.02263 0.00003 -0.00656 0.01361 0.00704 1.02966 D136 3.13473 0.00014 -0.00812 0.01084 0.00271 3.13744 D137 -1.05601 0.00027 -0.00707 0.01457 0.00749 -1.04852 D138 -1.09482 0.00011 -0.00514 0.01820 0.01286 -1.08196 D139 1.01729 0.00023 -0.00670 0.01543 0.00854 1.02582 D140 3.10972 0.00036 -0.00564 0.01916 0.01332 3.12304 D141 3.11377 0.00001 -0.00483 0.01875 0.01412 3.12789 D142 -1.05731 0.00012 -0.00639 0.01597 0.00980 -1.04751 D143 1.03512 0.00025 -0.00534 0.01970 0.01458 1.04970 D144 -1.91284 0.00044 0.00852 0.03608 0.04463 -1.86821 D145 0.15184 -0.00025 0.01041 0.03970 0.05002 0.20186 D146 2.27463 0.00050 0.00765 0.03313 0.04076 2.31538 D147 -3.05022 0.00019 -0.00292 -0.01112 -0.01403 -3.06425 D148 1.12764 0.00017 -0.00213 -0.00951 -0.01163 1.11601 D149 -0.95898 -0.00000 -0.00239 -0.01267 -0.01507 -0.97404 D150 1.10827 -0.00001 -0.00478 -0.01866 -0.02343 1.08484 D151 -0.99706 -0.00004 -0.00398 -0.01706 -0.02103 -1.01809 D152 -3.08368 -0.00021 -0.00425 -0.02022 -0.02446 -3.10814 D153 -0.93153 0.00024 -0.00227 -0.00966 -0.01194 -0.94347 D154 -3.03686 0.00022 -0.00148 -0.00805 -0.00954 -3.04640 D155 1.15970 0.00005 -0.00174 -0.01121 -0.01297 1.14673 D156 -1.33781 -0.00042 -0.00127 0.00312 0.00187 -1.33594 D157 0.70826 -0.00068 0.00189 0.01158 0.01349 0.72175 D158 2.83498 -0.00020 -0.00157 0.00240 0.00085 2.83583 D159 3.04112 -0.00004 0.00953 0.02678 0.03633 3.07744 D160 -0.07528 -0.00002 0.01252 0.04403 0.05656 -0.01872 D161 -1.10836 -0.00014 0.00908 0.02514 0.03427 -1.07409 D162 2.05842 -0.00012 0.01207 0.04239 0.05450 2.11293 D163 0.92598 -0.00003 0.01116 0.03135 0.04245 0.96843 D164 -2.19042 -0.00002 0.01416 0.04860 0.06269 -2.12773 D165 1.53761 -0.00018 -0.00418 -0.01515 -0.01925 1.51836 D166 -0.52388 -0.00053 -0.00324 -0.01354 -0.01655 -0.54043 D167 -2.68981 -0.00031 -0.00487 -0.01817 -0.02294 -2.71274 D168 1.54984 -0.00016 -0.01658 -0.05457 -0.07112 1.47872 D169 -1.23952 -0.00044 -0.01127 -0.04009 -0.05139 -1.29091 D170 -2.58299 -0.00047 -0.01545 -0.05443 -0.06984 -2.65283 D171 0.91083 -0.00074 -0.01014 -0.03995 -0.05011 0.86072 D172 -0.56543 0.00037 -0.01523 -0.05065 -0.06586 -0.63129 D173 2.92839 0.00009 -0.00992 -0.03617 -0.04613 2.88226 D174 1.23770 0.00035 -0.00383 0.00016 -0.00366 1.23404 D175 -0.78146 -0.00005 -0.00267 0.00199 -0.00065 -0.78211 D176 -2.92017 0.00042 -0.00428 -0.00142 -0.00569 -2.92586 D177 1.26918 0.00052 0.01090 0.03796 0.04886 1.31804 D178 -0.80933 -0.00005 0.01131 0.03739 0.04871 -0.76062 D179 -2.92361 0.00009 0.01084 0.03577 0.04661 -2.87700 D180 -1.19903 -0.00043 -0.00455 -0.01527 -0.01982 -1.21885 D181 0.89206 0.00023 -0.00573 -0.01697 -0.02270 0.86937 D182 2.98760 -0.00003 -0.00522 -0.01395 -0.01917 2.96843 D183 3.01119 -0.00016 -0.00316 -0.01010 -0.01327 2.99792 D184 0.79244 0.00104 -0.00218 -0.00414 -0.00633 0.78612 D185 -1.43300 -0.00058 0.00014 -0.00083 -0.00067 -1.43366 D186 -1.67939 -0.00002 -0.00257 -0.00817 -0.01073 -1.69012 D187 0.54986 -0.00101 -0.00453 -0.01670 -0.02123 0.52863 D188 2.77292 0.00106 -0.00533 -0.01470 -0.02006 2.75286 D189 -3.10043 0.00044 -0.00221 -0.00618 -0.00838 -3.10882 D190 0.91648 -0.00011 -0.00044 -0.00264 -0.00308 0.91340 D191 -0.87665 -0.00066 -0.00245 -0.00912 -0.01158 -0.88822 D192 0.50810 -0.00069 -0.02913 -0.09732 -0.12643 0.38168 D193 -1.76154 -0.00158 -0.02700 -0.09284 -0.11987 -1.88141 D194 2.71214 -0.00050 -0.03148 -0.10393 -0.13541 2.57673 D195 2.97513 0.00121 -0.01142 -0.03033 -0.04178 2.93335 D196 -1.46602 0.00043 -0.00907 -0.02511 -0.03415 -1.50016 D197 0.74806 0.00096 -0.00898 -0.02370 -0.03268 0.71538 D198 3.09256 0.00012 -0.01663 -0.05189 -0.06854 3.02402 D199 0.85585 0.00026 -0.01666 -0.05194 -0.06860 0.78726 D200 -1.32803 -0.00042 -0.01554 -0.05013 -0.06565 -1.39367 D201 1.87808 0.00110 0.02225 0.07789 0.10014 1.97823 D202 -0.38188 0.00062 0.02541 0.08634 0.11176 -0.27013 D203 -2.65145 0.00125 0.02654 0.09010 0.11663 -2.53482 D204 -1.71077 -0.00078 -0.01625 -0.05368 -0.06993 -1.78070 D205 0.51530 -0.00154 -0.01606 -0.05478 -0.07084 0.44445 D206 2.73436 0.00021 -0.01862 -0.05856 -0.07719 2.65717 D207 2.72504 -0.00133 -0.01587 -0.05179 -0.06759 2.65745 D208 -1.41194 -0.00021 -0.01762 -0.05543 -0.07303 -1.48497 D209 0.81811 0.00031 -0.01700 -0.05218 -0.06927 0.74885 Item Value Threshold Converged? Maximum Force 0.005166 0.002500 NO RMS Force 0.001133 0.001667 YES Maximum Displacement 1.151183 0.010000 NO RMS Displacement 0.271878 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.536037 3.943542 -2.348737 2 1 0 3.666130 1.688477 1.193378 3 1 0 -8.228015 -0.126907 -3.488103 4 1 0 -6.404565 -0.393763 -1.903671 5 1 0 -8.550878 1.522470 1.120812 6 1 0 -9.941925 1.620671 -2.777784 7 1 0 -10.492698 0.056589 -2.211026 8 1 0 4.471940 -2.684530 0.167153 9 1 0 -5.275285 -1.359342 2.997734 10 1 0 4.952057 -0.567959 1.112523 11 1 0 -7.283793 -0.444078 2.168723 12 1 0 3.768889 -1.625602 -2.407317 13 1 0 -3.623996 0.287634 1.085829 14 1 0 6.021622 0.388105 -1.583280 15 1 0 -5.751003 1.504085 0.434077 16 1 0 2.170947 -2.667197 -0.828775 17 1 0 2.289741 -1.250719 0.253950 18 1 0 -4.309610 -2.691116 1.141834 19 1 0 -2.889516 -1.957488 1.936353 20 1 0 6.871655 6.939881 0.550622 21 1 0 5.609856 6.137704 1.439584 22 1 0 -12.649398 2.703234 -0.378473 23 1 0 -11.911379 1.969062 -1.757984 24 1 0 6.177785 -3.314745 -0.929676 25 1 0 -4.887028 1.270896 3.509922 26 1 0 -7.507612 1.435532 3.285120 27 6 0 7.761121 3.875220 -1.595891 28 6 0 4.465478 2.257233 0.747058 29 6 0 5.798080 3.820487 0.206115 30 6 0 6.147312 2.736100 -0.601963 31 6 0 6.553853 4.997743 0.022860 32 6 0 -8.358222 0.205935 -2.470359 33 6 0 -7.339339 0.052002 -1.614459 34 6 0 -8.555758 1.114779 0.126980 35 6 0 -9.643537 1.307637 -0.649393 36 6 0 -10.774213 2.005714 -0.008379 37 6 0 -9.688419 0.802682 -2.079311 38 6 0 4.850127 -1.957187 -0.554277 39 6 0 -5.109277 -0.378469 2.540323 40 6 0 5.491974 -0.758030 0.176289 41 6 0 -6.462471 0.266731 2.053185 42 6 0 3.724266 -1.277350 -1.370035 43 6 0 -4.330721 -0.545067 1.199917 44 6 0 5.255323 0.403396 -0.799798 45 6 0 -6.237347 0.517946 0.553136 46 6 0 2.355611 -1.587084 -0.785850 47 6 0 -3.595539 -1.861532 1.107115 48 7 0 7.115726 2.706623 -1.524145 49 7 0 7.535753 5.000712 -0.897615 50 7 0 4.748302 3.502482 1.046193 51 7 0 5.288365 1.721435 -0.228592 52 7 0 -7.430886 0.427300 -0.266442 53 7 0 6.328820 6.118001 0.740774 54 7 0 -11.856252 2.253320 -0.798036 55 8 0 9.023257 -2.035660 0.980580 56 8 0 7.288178 -1.739624 2.759113 57 8 0 -0.862231 0.153977 -1.984786 58 8 0 -2.400531 -3.986310 -1.601820 59 8 0 -10.765787 2.357351 1.175662 60 8 0 6.844248 -3.478698 0.865289 61 8 0 -0.221525 -0.374124 0.468440 62 8 0 -1.391799 -3.833779 0.784077 63 8 0 3.956512 0.140839 -1.329531 64 8 0 -5.336887 -0.504941 0.175614 65 8 0 5.790711 -2.573559 -1.417059 66 8 0 -4.462049 0.385609 3.536403 67 8 0 -6.702614 1.486373 2.752628 68 8 0 6.880039 -0.896966 0.437005 69 8 0 1.348779 -0.913133 -1.563631 70 8 0 -2.873094 -1.902690 -0.141594 71 8 0 -0.686727 -2.302641 -1.272445 72 15 0 7.445188 -2.172817 1.222001 73 15 0 -0.113849 -0.783880 -0.936710 74 15 0 -1.815611 -3.073492 -0.406082 75 1 0 9.285639 -2.389517 0.121821 76 1 0 7.260920 -2.513275 3.335061 77 1 0 -0.798127 -0.155999 -2.897692 78 1 0 -2.700748 -4.831408 -1.246225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0900748 0.0171634 0.0156901 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6930.4974515682 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.60635532 A.U. after 13 cycles Convg = 0.6505D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022748214 RMS 0.002449906 Step number 11 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.56D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00159 0.00236 0.00247 0.00295 0.00429 Eigenvalues --- 0.00817 0.01052 0.01153 0.01244 0.01291 Eigenvalues --- 0.01377 0.01404 0.01838 0.01840 0.01984 Eigenvalues --- 0.02103 0.02179 0.02217 0.02230 0.02267 Eigenvalues --- 0.02320 0.02329 0.02356 0.02384 0.02401 Eigenvalues --- 0.02488 0.02571 0.02584 0.02605 0.02716 Eigenvalues --- 0.02747 0.02885 0.02895 0.02907 0.02927 Eigenvalues --- 0.03201 0.03209 0.03217 0.03309 0.03725 Eigenvalues --- 0.03733 0.04110 0.04280 0.04462 0.04739 Eigenvalues --- 0.04901 0.04942 0.05050 0.05134 0.05216 Eigenvalues --- 0.05248 0.05311 0.05320 0.05353 0.05359 Eigenvalues --- 0.05371 0.05417 0.05461 0.05496 0.05504 Eigenvalues --- 0.05520 0.05535 0.05545 0.05551 0.05746 Eigenvalues --- 0.05788 0.05954 0.06001 0.06030 0.06240 Eigenvalues --- 0.06609 0.07052 0.07115 0.07403 0.07824 Eigenvalues --- 0.08474 0.08602 0.09995 0.10007 0.10272 Eigenvalues --- 0.11162 0.11628 0.11676 0.13118 0.13530 Eigenvalues --- 0.13599 0.13849 0.13853 0.13917 0.14167 Eigenvalues --- 0.14446 0.14699 0.14908 0.14970 0.15469 Eigenvalues --- 0.15780 0.15983 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16011 0.16022 0.16058 0.16200 Eigenvalues --- 0.16385 0.16477 0.16578 0.16963 0.17020 Eigenvalues --- 0.17787 0.18501 0.19182 0.20304 0.20696 Eigenvalues --- 0.20993 0.21437 0.21722 0.21878 0.21941 Eigenvalues --- 0.21972 0.22064 0.22078 0.22469 0.22909 Eigenvalues --- 0.23248 0.23473 0.23514 0.23617 0.24241 Eigenvalues --- 0.24866 0.24972 0.24997 0.24998 0.24999 Eigenvalues --- 0.25001 0.25005 0.25024 0.25064 0.25429 Eigenvalues --- 0.25604 0.25794 0.27134 0.27658 0.27896 Eigenvalues --- 0.28060 0.28192 0.28246 0.31092 0.33772 Eigenvalues --- 0.33936 0.34055 0.34069 0.34091 0.34100 Eigenvalues --- 0.34233 0.34254 0.34282 0.34299 0.34349 Eigenvalues --- 0.34404 0.34464 0.34507 0.34632 0.37037 Eigenvalues --- 0.37083 0.38159 0.38441 0.39138 0.39779 Eigenvalues --- 0.40143 0.40551 0.41246 0.41538 0.41887 Eigenvalues --- 0.43247 0.44047 0.44473 0.48390 0.48533 Eigenvalues --- 0.49318 0.49516 0.50342 0.50464 0.50770 Eigenvalues --- 0.50993 0.51445 0.51568 0.51791 0.52013 Eigenvalues --- 0.53114 0.53360 0.55079 0.55467 0.55713 Eigenvalues --- 0.56283 0.56735 0.57464 0.58550 0.59868 Eigenvalues --- 0.60869 0.61117 0.61164 0.63446 0.65142 Eigenvalues --- 0.71015 0.74803 0.76703 0.76815 0.77051 Eigenvalues --- 0.86041 0.91548 0.93312 0.94495 0.94984 Eigenvalues --- 0.95822 0.97769 0.99284 0.99498 0.99548 Eigenvalues --- 1.00042 1.01027 1.092891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.729 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.93468 0.06532 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.30491308 RMS(Int)= 0.01634142 Iteration 2 RMS(Cart)= 0.02795824 RMS(Int)= 0.00110187 Iteration 3 RMS(Cart)= 0.00114875 RMS(Int)= 0.00011990 Iteration 4 RMS(Cart)= 0.00000403 RMS(Int)= 0.00011987 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011987 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04574 0.00371 0.00016 -0.00274 -0.00258 2.04316 R2 2.03674 0.00269 0.00011 -0.00195 -0.00185 2.03489 R3 2.03840 0.00500 0.00024 -0.00509 -0.00485 2.03355 R4 2.03192 0.00481 0.00019 -0.00395 -0.00376 2.02816 R5 2.02997 0.00588 0.00029 -0.00551 -0.00522 2.02475 R6 2.08833 0.00018 -0.00001 0.00015 0.00014 2.08847 R7 2.08801 0.00058 -0.00000 0.00073 0.00073 2.08874 R8 2.06362 0.00184 0.00006 0.00155 0.00161 2.06523 R9 2.06914 0.00136 0.00017 -0.00305 -0.00288 2.06626 R10 2.07369 0.00012 -0.00002 -0.00020 -0.00022 2.07346 R11 2.06419 0.00113 0.00008 -0.00105 -0.00096 2.06323 R12 2.06942 0.00048 0.00002 -0.00011 -0.00009 2.06934 R13 2.07515 0.00065 -0.00001 0.00067 0.00066 2.07581 R14 2.07120 0.00036 0.00001 -0.00039 -0.00038 2.07082 R15 2.08999 0.00002 -0.00003 0.00068 0.00065 2.09064 R16 2.07232 -0.00009 -0.00001 0.00028 0.00026 2.07258 R17 2.06894 0.00009 0.00001 -0.00053 -0.00052 2.06842 R18 2.06950 0.00042 0.00005 -0.00115 -0.00111 2.06839 R19 2.06604 -0.00011 0.00001 -0.00005 -0.00004 2.06601 R20 1.89568 0.00461 0.00015 -0.00300 -0.00285 1.89284 R21 1.89504 0.00460 0.00015 -0.00304 -0.00289 1.89216 R22 1.89683 0.00485 0.00017 -0.00337 -0.00320 1.89364 R23 1.89477 0.00442 0.00015 -0.00316 -0.00302 1.89175 R24 1.82896 0.00580 -0.00005 0.00669 0.00664 1.83560 R25 1.85640 -0.00591 -0.00012 -0.00037 -0.00049 1.85591 R26 1.82645 0.00135 0.00006 -0.00039 -0.00033 1.82612 R27 2.52637 -0.00014 -0.00001 0.00052 0.00052 2.52689 R28 2.53893 -0.00059 -0.00002 0.00021 0.00019 2.53913 R29 2.47844 -0.00182 -0.00005 0.00025 0.00020 2.47864 R30 2.61583 0.00284 0.00009 -0.00101 -0.00091 2.61492 R31 2.63943 -0.00011 -0.00000 -0.00011 -0.00011 2.63932 R32 2.66626 0.00037 -0.00001 0.00043 0.00041 2.66667 R33 2.61090 0.00300 0.00011 -0.00212 -0.00202 2.60888 R34 2.52766 -0.00026 -0.00001 0.00075 0.00074 2.52839 R35 2.60942 0.00333 0.00009 -0.00074 -0.00064 2.60878 R36 2.54336 -0.00009 -0.00000 0.00029 0.00028 2.54364 R37 2.55009 0.00334 0.00009 -0.00116 -0.00107 2.54902 R38 2.53138 -0.00069 -0.00001 -0.00027 -0.00027 2.53110 R39 2.85245 0.00186 0.00013 -0.00334 -0.00320 2.84925 R40 2.64992 0.00308 0.00012 -0.00244 -0.00232 2.64760 R41 2.55163 0.00098 -0.00004 0.00192 0.00188 2.55351 R42 2.59983 0.00237 -0.00006 0.00248 0.00243 2.60226 R43 2.78799 0.00542 0.00041 -0.00989 -0.00948 2.77852 R44 2.86695 0.00135 0.00005 -0.00121 -0.00117 2.86578 R45 2.57424 0.00821 0.00027 -0.00505 -0.00478 2.56947 R46 2.33416 -0.00029 -0.00008 0.00133 0.00125 2.33541 R47 2.91757 0.00777 -0.00018 0.01223 0.01204 2.92961 R48 2.92462 -0.00188 0.00015 -0.00452 -0.00440 2.92022 R49 2.67849 -0.00520 0.00004 -0.00799 -0.00794 2.67054 R50 2.97877 -0.00332 -0.00026 0.00591 0.00542 2.98419 R51 2.94615 -0.00238 -0.00026 0.00172 0.00143 2.94758 R52 2.66906 -0.00507 -0.00013 -0.00059 -0.00072 2.66834 R53 2.90161 0.00021 -0.00002 0.00137 0.00139 2.90300 R54 2.68181 0.01097 0.00015 0.00232 0.00246 2.68428 R55 2.90547 0.00197 0.00039 -0.00583 -0.00551 2.89996 R56 2.69537 -0.00331 -0.00013 -0.00024 -0.00037 2.69500 R57 2.87240 -0.00073 0.00001 -0.00156 -0.00155 2.87085 R58 2.71676 -0.00269 0.00004 -0.00086 -0.00082 2.71594 R59 2.85479 -0.00059 -0.00002 0.00065 0.00063 2.85542 R60 2.71436 -0.00225 -0.00003 -0.00176 -0.00162 2.71273 R61 2.71529 0.00044 0.00007 -0.00042 -0.00035 2.71494 R62 2.69673 -0.00308 -0.00008 0.00040 0.00034 2.69707 R63 2.74138 0.00145 0.00018 -0.00265 -0.00247 2.73891 R64 2.67224 -0.00004 -0.00011 0.00458 0.00468 2.67693 R65 2.72072 0.00373 0.00029 -0.00828 -0.00800 2.71272 R66 2.72730 0.00231 0.00023 -0.00788 -0.00765 2.71964 R67 3.02793 0.00107 0.00049 -0.01708 -0.01659 3.01134 R68 1.82388 0.00667 0.00026 -0.00606 -0.00580 1.81808 R69 3.03242 0.00094 0.00057 -0.01932 -0.01875 3.01367 R70 1.82336 0.00722 0.00026 -0.00594 -0.00568 1.81768 R71 3.01061 0.00255 0.00047 -0.01580 -0.01533 2.99528 R72 1.82590 0.00583 0.00025 -0.00641 -0.00616 1.81974 R73 3.05011 0.00044 0.00051 -0.01827 -0.01777 3.03234 R74 1.82314 0.00653 0.00026 -0.00611 -0.00585 1.81729 R75 2.79890 0.00739 -0.00001 0.00162 0.00161 2.80051 R76 2.77342 0.00332 0.00001 0.00021 0.00022 2.77364 R77 2.78639 0.00263 -0.00000 -0.00011 -0.00011 2.78627 R78 3.02557 0.00653 0.00054 -0.01596 -0.01541 3.01016 R79 3.01707 0.00476 0.00051 -0.01597 -0.01546 3.00161 R80 3.02297 0.00089 0.00056 -0.01861 -0.01805 3.00492 R81 3.13236 -0.00139 0.00017 -0.01093 -0.01076 3.12159 R82 3.05831 0.00514 0.00031 -0.01083 -0.01053 3.04778 A1 2.02423 -0.00065 -0.00006 0.00157 0.00151 2.02574 A2 2.01378 -0.00076 -0.00004 0.00040 0.00037 2.01415 A3 2.24385 0.00157 0.00011 -0.00206 -0.00195 2.24189 A4 2.17307 0.00088 0.00011 -0.00053 -0.00046 2.17261 A5 2.12763 -0.00132 -0.00015 0.00139 0.00120 2.12883 A6 1.98239 0.00043 0.00003 -0.00064 -0.00066 1.98173 A7 2.02497 -0.00075 -0.00002 -0.00027 -0.00029 2.02468 A8 1.94235 0.00063 0.00005 -0.00147 -0.00143 1.94092 A9 2.31587 0.00012 -0.00004 0.00174 0.00171 2.31758 A10 2.21057 0.00133 0.00005 -0.00042 -0.00037 2.21020 A11 1.83229 -0.00076 -0.00004 0.00122 0.00116 1.83345 A12 2.24029 -0.00056 -0.00001 -0.00086 -0.00087 2.23942 A13 2.07312 0.00019 0.00001 0.00009 0.00010 2.07322 A14 2.13442 -0.00020 -0.00002 0.00015 0.00013 2.13455 A15 2.07565 0.00002 0.00000 -0.00024 -0.00024 2.07541 A16 2.06642 -0.00061 -0.00006 0.00095 0.00089 2.06731 A17 2.06326 -0.00018 -0.00004 0.00124 0.00120 2.06446 A18 2.15339 0.00079 0.00011 -0.00222 -0.00211 2.15128 A19 2.13771 0.00136 0.00018 -0.00337 -0.00319 2.13452 A20 2.01117 -0.00133 -0.00013 0.00155 0.00141 2.01258 A21 2.13390 -0.00003 -0.00005 0.00173 0.00168 2.13558 A22 2.07305 0.00016 -0.00024 0.00606 0.00582 2.07887 A23 2.03812 0.00067 0.00012 -0.00227 -0.00215 2.03598 A24 2.17200 -0.00083 0.00011 -0.00379 -0.00368 2.16833 A25 2.02102 -0.00060 -0.00012 0.00274 0.00262 2.02364 A26 2.11557 0.00111 0.00003 0.00045 0.00048 2.11605 A27 2.14638 -0.00051 0.00009 -0.00317 -0.00309 2.14329 A28 2.02962 -0.00178 -0.00014 0.00272 0.00257 2.03219 A29 2.14834 0.00087 -0.00004 0.00347 0.00343 2.15177 A30 2.10523 0.00091 0.00019 -0.00619 -0.00601 2.09922 A31 1.83122 -0.00026 0.00002 -0.00098 -0.00096 1.83026 A32 1.90820 0.00042 0.00004 0.00106 0.00110 1.90930 A33 1.93493 0.00006 0.00003 -0.00168 -0.00166 1.93327 A34 1.92157 0.00037 0.00006 -0.00199 -0.00193 1.91964 A35 1.93760 0.00021 -0.00002 0.00089 0.00087 1.93847 A36 1.92803 -0.00075 -0.00012 0.00249 0.00237 1.93040 A37 1.92697 -0.00139 0.00018 0.00378 0.00392 1.93088 A38 1.97019 0.00020 0.00012 -0.00343 -0.00339 1.96680 A39 1.92017 0.00155 0.00037 -0.00161 -0.00175 1.91842 A40 1.78305 0.00059 -0.00036 0.00122 0.00090 1.78394 A41 1.92828 0.00523 -0.00067 0.03121 0.03057 1.95885 A42 1.93149 -0.00611 0.00028 -0.02970 -0.02940 1.90208 A43 1.94509 -0.00238 -0.00061 0.00928 0.00887 1.95396 A44 1.91681 -0.00058 0.00013 -0.00596 -0.00552 1.91129 A45 1.83328 0.00364 0.00101 -0.01423 -0.01340 1.81988 A46 1.77904 0.00413 0.00023 -0.00142 -0.00216 1.77688 A47 1.97132 -0.00077 0.00017 -0.00052 0.00003 1.97135 A48 2.02117 -0.00441 -0.00101 0.01393 0.01323 2.03440 A49 1.91102 0.00115 0.00014 0.00240 0.00248 1.91350 A50 1.91295 0.00153 -0.00011 -0.00954 -0.00968 1.90327 A51 1.91926 -0.00352 0.00008 -0.01395 -0.01411 1.90515 A52 1.79530 -0.00459 -0.00027 -0.00795 -0.00837 1.78693 A53 2.00150 0.00871 0.00006 0.03247 0.03258 2.03408 A54 1.91940 -0.00338 0.00008 -0.00425 -0.00417 1.91523 A55 1.92457 0.00046 -0.00003 0.00349 0.00363 1.92820 A56 1.89612 0.00244 0.00006 0.00283 0.00299 1.89911 A57 1.95840 -0.00121 -0.00026 0.00331 0.00258 1.96098 A58 1.81594 -0.00414 -0.00025 0.00709 0.00597 1.82190 A59 1.92089 0.00249 -0.00062 0.01964 0.01933 1.94022 A60 1.94268 -0.00022 0.00111 -0.03637 -0.03490 1.90778 A61 1.90703 -0.00140 0.00000 -0.00248 -0.00247 1.90456 A62 1.91339 0.00034 -0.00002 0.00001 -0.00005 1.91334 A63 1.91114 0.00029 -0.00023 0.00275 0.00257 1.91371 A64 1.94222 0.00223 0.00037 -0.00229 -0.00183 1.94039 A65 1.87649 0.00011 -0.00016 0.00146 0.00114 1.87764 A66 1.91309 -0.00159 0.00002 0.00064 0.00072 1.91380 A67 1.90677 -0.00016 -0.00041 0.01248 0.01208 1.91884 A68 1.91902 -0.00072 -0.00005 -0.00169 -0.00182 1.91720 A69 1.93430 0.00027 -0.00011 0.00273 0.00270 1.93699 A70 1.97030 0.00124 0.00029 -0.00614 -0.00561 1.96469 A71 1.83415 -0.00097 0.00016 -0.00850 -0.00880 1.82534 A72 1.89804 0.00036 0.00014 0.00094 0.00123 1.89927 A73 1.91358 -0.00045 0.00005 0.00004 0.00011 1.91368 A74 1.85552 0.00073 0.00008 -0.00110 -0.00103 1.85449 A75 1.94809 0.00101 0.00023 -0.00034 -0.00011 1.94799 A76 2.02371 -0.00080 -0.00008 0.00279 0.00275 2.02646 A77 1.81016 0.00248 -0.00012 -0.00227 -0.00249 1.80767 A78 1.91481 -0.00294 -0.00016 0.00088 0.00079 1.91559 A79 1.89136 -0.00043 0.00001 -0.00325 -0.00326 1.88810 A80 1.93552 0.00102 0.00002 -0.00227 -0.00235 1.93318 A81 1.91370 -0.00028 0.00023 -0.00774 -0.00737 1.90633 A82 2.00482 -0.00088 -0.00011 -0.00029 -0.00013 2.00469 A83 1.80855 0.00217 0.00001 0.00901 0.00847 1.81702 A84 1.90485 -0.00155 -0.00015 0.00471 0.00474 1.90959 A85 1.90673 -0.00017 0.00001 -0.00024 -0.00023 1.90649 A86 1.91483 0.00040 0.00016 -0.00212 -0.00197 1.91285 A87 1.89880 0.00094 0.00004 0.00082 0.00087 1.89966 A88 1.93540 0.00033 0.00008 -0.00346 -0.00338 1.93202 A89 1.90411 0.00081 -0.00008 0.00180 0.00173 1.90584 A90 1.90357 -0.00230 -0.00021 0.00330 0.00309 1.90666 A91 1.90767 0.00015 0.00008 -0.00090 -0.00082 1.90685 A92 1.91863 0.00048 0.00004 -0.00161 -0.00158 1.91705 A93 1.90946 0.00039 0.00006 -0.00252 -0.00246 1.90700 A94 1.92214 -0.00050 -0.00005 -0.00015 -0.00021 1.92193 A95 1.90761 0.00093 -0.00004 0.00302 0.00298 1.91060 A96 1.89823 -0.00144 -0.00010 0.00219 0.00209 1.90032 A97 1.94685 -0.00164 -0.00010 0.00151 0.00141 1.94826 A98 2.06687 -0.00067 -0.00006 0.00115 0.00109 2.06797 A99 1.81698 0.00010 -0.00003 0.00120 0.00114 1.81812 A100 1.85036 -0.00038 0.00000 -0.00085 -0.00090 1.84946 A101 2.24156 -0.00015 -0.00004 0.00112 0.00102 2.24258 A102 2.19058 0.00054 0.00006 -0.00098 -0.00097 2.18961 A103 2.05106 -0.00025 -0.00005 0.00124 0.00119 2.05225 A104 2.10147 -0.00125 0.00039 -0.00929 -0.00890 2.09257 A105 2.07136 0.00163 -0.00009 0.00538 0.00527 2.07663 A106 2.09897 0.00024 0.00003 -0.00043 -0.00041 2.09856 A107 2.08181 -0.00014 -0.00000 -0.00025 -0.00027 2.08154 A108 2.10203 -0.00010 -0.00002 0.00035 0.00031 2.10234 A109 2.07580 -0.00020 -0.00003 0.00067 0.00064 2.07644 A110 2.05649 -0.00063 -0.00003 -0.00025 -0.00028 2.05621 A111 2.14972 0.00084 0.00006 -0.00027 -0.00022 2.14950 A112 1.95026 0.00035 -0.00025 0.00995 0.00970 1.95996 A113 1.93701 0.00089 -0.00015 0.00640 0.00625 1.94326 A114 1.98400 0.00023 -0.00025 0.00758 0.00732 1.99132 A115 1.91252 0.00001 0.00023 -0.00534 -0.00511 1.90740 A116 1.91663 0.00088 0.00009 -0.00656 -0.00675 1.90988 A117 1.85030 -0.00092 -0.00001 0.00314 0.00266 1.85296 A118 1.86700 -0.00668 0.00060 -0.03417 -0.03356 1.83343 A119 1.84446 0.00127 0.00005 0.00422 0.00427 1.84874 A120 1.94488 -0.00494 -0.00011 -0.00837 -0.00849 1.93639 A121 2.10987 0.02275 -0.00066 0.05710 0.05644 2.16631 A122 2.05603 0.00490 0.00011 0.00343 0.00354 2.05957 A123 2.08844 0.00239 -0.00019 0.00897 0.00878 2.09722 A124 2.17617 0.00551 0.00104 -0.01760 -0.01657 2.15961 A125 1.79013 -0.00011 -0.00013 0.00357 0.00339 1.79352 A126 2.02504 -0.00102 0.00034 -0.01413 -0.01383 2.01120 A127 1.77783 -0.00257 -0.00021 0.00346 0.00324 1.78107 A128 2.01420 -0.00295 0.00012 -0.01117 -0.01113 2.00307 A129 1.79260 -0.00185 -0.00038 0.00813 0.00773 1.80033 A130 2.02784 0.00775 0.00013 0.01272 0.01287 2.04071 A131 2.01644 0.00006 -0.00003 -0.00067 -0.00071 2.01573 A132 1.79228 -0.00148 -0.00020 0.00392 0.00372 1.79600 A133 1.81706 -0.00113 0.00000 -0.00038 -0.00039 1.81667 A134 2.05530 0.00152 0.00030 -0.00732 -0.00702 2.04828 A135 2.00907 -0.00027 0.00011 -0.00255 -0.00243 2.00665 A136 1.73443 0.00108 -0.00026 0.00915 0.00889 1.74333 A137 1.99383 0.00127 0.00028 -0.00564 -0.00535 1.98848 A138 1.87218 -0.00230 0.00014 -0.00846 -0.00838 1.86380 A139 1.69670 0.00097 -0.00049 0.01636 0.01590 1.71259 A140 2.01965 0.00185 -0.00006 0.00448 0.00442 2.02407 A141 2.06826 -0.00058 0.00045 -0.01510 -0.01464 2.05363 A142 1.77319 -0.00183 -0.00044 0.01096 0.01054 1.78373 D1 -3.10112 -0.00205 -0.00026 0.00213 0.00187 -3.09925 D2 -0.01803 0.00141 0.00008 0.00016 0.00024 -0.01779 D3 3.10253 0.00203 0.00020 -0.00040 -0.00020 3.10233 D4 0.01914 -0.00142 -0.00014 0.00153 0.00140 0.02053 D5 -3.10622 -0.00000 0.00001 -0.00082 -0.00079 -3.10701 D6 0.02109 -0.00080 -0.00051 0.01677 0.01627 0.03735 D7 3.09918 0.00003 0.00002 -0.00226 -0.00223 3.09695 D8 -0.00395 -0.00012 -0.00065 0.01754 0.01690 0.01295 D9 -0.02855 0.00078 0.00052 -0.01932 -0.01879 -0.04734 D10 -3.13167 0.00064 -0.00016 0.00048 0.00034 -3.13133 D11 -0.00268 -0.00018 0.00002 -0.00001 0.00002 -0.00266 D12 3.13040 0.00001 0.00019 -0.00742 -0.00724 3.12317 D13 3.13911 -0.00027 -0.00018 0.00411 0.00393 -3.14014 D14 -0.01099 -0.00008 -0.00001 -0.00331 -0.00332 -0.01431 D15 0.00250 0.00023 -0.00008 0.00174 0.00166 0.00416 D16 -3.13552 -0.00002 -0.00015 0.00311 0.00296 -3.13256 D17 -3.13935 0.00034 0.00018 -0.00349 -0.00332 3.14052 D18 0.00581 0.00009 0.00010 -0.00211 -0.00201 0.00380 D19 -0.00571 0.00053 0.00031 -0.00796 -0.00765 -0.01336 D20 3.13613 0.00043 0.00006 -0.00293 -0.00286 3.13327 D21 0.00927 -0.00056 -0.00002 -0.00089 -0.00092 0.00836 D22 -3.12184 -0.00080 -0.00023 0.00823 0.00800 -3.11384 D23 0.02236 -0.00041 -0.00028 0.01270 0.01242 0.03479 D24 3.12694 -0.00029 0.00037 -0.00630 -0.00590 3.12103 D25 -3.12793 -0.00020 -0.00011 0.00511 0.00501 -3.12293 D26 -0.02336 -0.00008 0.00054 -0.01388 -0.01332 -0.03668 D27 -0.00963 0.00047 0.00013 -0.00244 -0.00231 -0.01194 D28 3.12851 0.00072 0.00020 -0.00377 -0.00357 3.12494 D29 -3.10382 -0.00024 -0.00060 0.01319 0.01259 -3.09123 D30 0.00838 -0.00040 -0.00016 0.00074 0.00057 0.00895 D31 0.04135 -0.00050 -0.00067 0.01457 0.01389 0.05524 D32 -3.12964 -0.00066 -0.00024 0.00211 0.00188 -3.12776 D33 -0.00598 -0.00008 0.00008 -0.00164 -0.00156 -0.00754 D34 -3.11534 -0.00012 -0.00012 0.00183 0.00171 -3.11363 D35 3.11888 -0.00007 0.00015 -0.00336 -0.00322 3.11566 D36 0.00952 -0.00012 -0.00005 0.00011 0.00005 0.00956 D37 -0.93048 -0.00015 0.00004 -0.00253 -0.00249 -0.93297 D38 1.07259 -0.00002 0.00012 -0.00421 -0.00409 1.06850 D39 -3.06436 -0.00001 0.00006 -0.00275 -0.00269 -3.06706 D40 2.22782 -0.00014 -0.00003 -0.00080 -0.00083 2.22699 D41 -2.05230 -0.00002 0.00005 -0.00248 -0.00243 -2.05472 D42 0.09393 -0.00001 -0.00001 -0.00102 -0.00103 0.09290 D43 3.03789 0.00019 0.00003 0.00231 0.00235 3.04024 D44 0.26406 -0.00056 -0.00073 0.00909 0.00834 0.27240 D45 -0.13376 0.00028 0.00022 -0.00101 -0.00078 -0.13455 D46 -2.90759 -0.00047 -0.00054 0.00577 0.00521 -2.90238 D47 -0.06367 0.00044 0.00042 -0.00474 -0.00432 -0.06799 D48 3.09994 0.00023 0.00030 -0.00553 -0.00524 3.09469 D49 3.08200 0.00050 0.00041 -0.00341 -0.00300 3.07900 D50 -0.03758 0.00029 0.00029 -0.00421 -0.00392 -0.04150 D51 -2.98845 -0.00037 -0.00035 0.00417 0.00383 -2.98462 D52 -0.20811 -0.00025 0.00049 -0.00564 -0.00517 -0.21328 D53 0.14914 -0.00043 -0.00034 0.00289 0.00255 0.15169 D54 2.92948 -0.00031 0.00050 -0.00692 -0.00644 2.92304 D55 3.09719 0.00017 0.00003 0.00694 0.00696 3.10414 D56 -0.04389 0.00010 0.00003 0.01025 0.01028 -0.03361 D57 -0.06685 0.00040 0.00014 0.00780 0.00794 -0.05891 D58 3.07526 0.00034 0.00014 0.01111 0.01126 3.08652 D59 -2.19856 -0.00012 -0.00008 0.00112 0.00104 -2.19752 D60 2.05643 0.00004 -0.00012 0.00282 0.00271 2.05913 D61 -0.08044 -0.00005 -0.00010 0.00301 0.00292 -0.07752 D62 0.96666 -0.00034 -0.00021 0.00019 -0.00002 0.96664 D63 -1.06154 -0.00019 -0.00024 0.00188 0.00165 -1.05989 D64 3.08478 -0.00028 -0.00022 0.00208 0.00186 3.08664 D65 3.11109 0.00016 0.00016 0.00064 0.00079 3.11188 D66 0.02232 0.00000 0.00016 -0.00275 -0.00260 0.01973 D67 -0.03101 0.00023 0.00016 -0.00258 -0.00242 -0.03343 D68 -3.11977 0.00007 0.00016 -0.00597 -0.00581 -3.12558 D69 -0.58821 -0.00028 -0.00224 -0.00838 -0.01062 -0.59882 D70 -2.62120 -0.00020 -0.00203 0.00555 0.00363 -2.61757 D71 1.57852 0.00240 -0.00198 -0.00097 -0.00282 1.57570 D72 1.51151 -0.00037 -0.00221 -0.00993 -0.01223 1.49928 D73 -0.52148 -0.00028 -0.00201 0.00400 0.00201 -0.51947 D74 -2.60495 0.00231 -0.00196 -0.00252 -0.00444 -2.60939 D75 -2.71625 -0.00481 -0.00237 -0.02983 -0.03234 -2.74859 D76 1.53395 -0.00472 -0.00216 -0.01590 -0.01809 1.51585 D77 -0.54952 -0.00213 -0.00212 -0.02242 -0.02454 -0.57407 D78 -1.92268 -0.00004 0.00212 -0.01684 -0.01482 -1.93751 D79 0.19266 0.00088 0.00234 -0.01996 -0.01770 0.17496 D80 2.28779 0.00032 0.00248 -0.01959 -0.01718 2.27061 D81 2.29119 0.00115 0.00207 -0.02042 -0.01838 2.27281 D82 -1.87665 0.00208 0.00228 -0.02353 -0.02126 -1.89791 D83 0.21848 0.00152 0.00243 -0.02317 -0.02074 0.19774 D84 0.23806 -0.00251 0.00292 -0.04407 -0.04110 0.19695 D85 2.35340 -0.00158 0.00313 -0.04718 -0.04398 2.30942 D86 -1.83465 -0.00214 0.00328 -0.04682 -0.04346 -1.87811 D87 -0.46274 -0.00374 0.01433 -0.38394 -0.36958 -0.83232 D88 1.66930 -0.00098 0.01435 -0.35951 -0.34487 1.32443 D89 -2.65195 -0.00075 0.01369 -0.35711 -0.34374 -2.99570 D90 -0.11059 0.00076 -0.00085 0.08621 0.08534 -0.02524 D91 -2.14100 -0.00007 -0.00077 0.07751 0.07692 -2.06408 D92 2.05918 0.00128 -0.00162 0.10652 0.10508 2.16426 D93 1.93307 0.00132 -0.00084 0.08258 0.08162 2.01469 D94 -0.09735 0.00049 -0.00076 0.07388 0.07320 -0.02415 D95 -2.18035 0.00183 -0.00161 0.10290 0.10136 -2.07899 D96 -2.16962 -0.00174 -0.00183 0.09833 0.09634 -2.07327 D97 2.08316 -0.00257 -0.00175 0.08963 0.08792 2.17108 D98 0.00015 -0.00122 -0.00260 0.11865 0.11608 0.11623 D99 -2.49426 -0.00137 0.00002 -0.04966 -0.04979 -2.54405 D100 -0.35331 -0.00156 -0.00015 -0.04698 -0.04723 -0.40054 D101 1.71268 -0.00107 0.00027 -0.05445 -0.05413 1.65855 D102 1.72496 -0.00055 0.00054 -0.05699 -0.05645 1.66852 D103 -2.41727 -0.00074 0.00038 -0.05431 -0.05389 -2.47116 D104 -0.35128 -0.00025 0.00080 -0.06178 -0.06078 -0.41207 D105 -0.42201 -0.00004 0.00074 -0.06321 -0.06249 -0.48450 D106 1.71894 -0.00024 0.00057 -0.06053 -0.05994 1.65901 D107 -2.49826 0.00025 0.00099 -0.06800 -0.06683 -2.56509 D108 -2.39556 0.00078 0.00642 -0.11981 -0.11340 -2.50896 D109 -0.27218 -0.00018 0.00644 -0.11814 -0.11135 -0.38353 D110 1.76998 0.00153 0.00615 -0.11036 -0.10456 1.66542 D111 2.82642 -0.00195 0.00076 0.02446 0.02524 2.85166 D112 0.72582 -0.00200 0.00067 0.02392 0.02459 0.75041 D113 -1.37419 0.00038 0.00099 0.02284 0.02381 -1.35038 D114 -1.42516 -0.00232 0.00073 0.01903 0.01978 -1.40538 D115 2.75744 -0.00237 0.00064 0.01848 0.01912 2.77656 D116 0.65743 0.00000 0.00096 0.01741 0.01835 0.67577 D117 0.71448 0.00358 0.00069 0.05052 0.05118 0.76567 D118 -1.38611 0.00353 0.00059 0.04998 0.05053 -1.33558 D119 2.79707 0.00591 0.00092 0.04890 0.04975 2.84682 D120 1.21378 -0.00184 -0.00453 0.03493 0.03028 1.24406 D121 -0.94857 -0.00706 -0.00482 0.01864 0.01387 -0.93470 D122 -2.96127 -0.00436 -0.00456 0.01145 0.00698 -2.95429 D123 2.72275 -0.00054 0.00037 -0.06690 -0.06632 2.65643 D124 0.54772 -0.00091 0.00041 -0.06111 -0.06057 0.48714 D125 -1.52849 0.00002 0.00065 -0.07271 -0.07200 -1.60048 D126 -1.51021 -0.00101 0.00024 -0.05796 -0.05766 -1.56788 D127 2.59794 -0.00138 0.00028 -0.05218 -0.05192 2.54602 D128 0.52173 -0.00045 0.00051 -0.06378 -0.06334 0.45839 D129 0.55790 -0.00057 -0.00009 -0.04868 -0.04878 0.50912 D130 -1.61713 -0.00094 -0.00005 -0.04289 -0.04304 -1.66017 D131 2.58985 -0.00001 0.00018 -0.05449 -0.05446 2.53539 D132 0.10688 0.00067 -0.01080 0.29813 0.28732 0.39420 D133 -2.04321 -0.00087 -0.01015 0.27703 0.26632 -1.77689 D134 2.23603 0.00282 -0.01010 0.27780 0.26825 2.50427 D135 1.02966 0.00008 -0.00028 -0.01715 -0.01744 1.01223 D136 3.13744 0.00035 -0.00011 -0.02107 -0.02118 3.11626 D137 -1.04852 0.00008 -0.00029 -0.01887 -0.01917 -1.06770 D138 -1.08196 0.00016 -0.00051 -0.01256 -0.01312 -1.09507 D139 1.02582 0.00042 -0.00034 -0.01648 -0.01687 1.00896 D140 3.12304 0.00016 -0.00052 -0.01428 -0.01486 3.10818 D141 3.12789 -0.00034 -0.00056 -0.01336 -0.01386 3.11403 D142 -1.04751 -0.00008 -0.00039 -0.01728 -0.01760 -1.06512 D143 1.04970 -0.00034 -0.00057 -0.01508 -0.01559 1.03411 D144 -1.86821 0.00037 -0.00176 0.03722 0.03546 -1.83275 D145 0.20186 -0.00108 -0.00197 0.03661 0.03459 0.23645 D146 2.31538 0.00076 -0.00160 0.03510 0.03348 2.34886 D147 -3.06425 0.00016 0.00055 -0.03191 -0.03137 -3.09562 D148 1.11601 -0.00000 0.00046 -0.02966 -0.02922 1.08679 D149 -0.97404 0.00005 0.00059 -0.03462 -0.03404 -1.00808 D150 1.08484 0.00004 0.00092 -0.04250 -0.04170 1.04313 D151 -1.01809 -0.00013 0.00083 -0.04025 -0.03955 -1.05764 D152 -3.10814 -0.00008 0.00096 -0.04520 -0.04437 3.13067 D153 -0.94347 0.00027 0.00047 -0.02901 -0.02840 -0.97187 D154 -3.04640 0.00011 0.00038 -0.02676 -0.02624 -3.07264 D155 1.14673 0.00016 0.00051 -0.03171 -0.03106 1.11567 D156 -1.33594 -0.00043 -0.00007 0.01356 0.01347 -1.32247 D157 0.72175 -0.00104 -0.00053 0.02484 0.02407 0.74582 D158 2.83583 0.00006 -0.00003 0.01334 0.01323 2.84906 D159 3.07744 0.00007 -0.00143 0.02075 0.01932 3.09676 D160 -0.01872 -0.00008 -0.00223 0.04411 0.04189 0.02317 D161 -1.07409 -0.00048 -0.00135 0.02179 0.02046 -1.05363 D162 2.11293 -0.00062 -0.00215 0.04515 0.04303 2.15596 D163 0.96843 0.00006 -0.00167 0.02132 0.01962 0.98805 D164 -2.12773 -0.00009 -0.00247 0.04468 0.04219 -2.08555 D165 1.51836 0.00023 0.00076 -0.03723 -0.03649 1.48187 D166 -0.54043 -0.00117 0.00065 -0.03581 -0.03513 -0.57556 D167 -2.71274 -0.00012 0.00090 -0.03824 -0.03734 -2.75008 D168 1.47872 -0.00015 0.00280 -0.07397 -0.07114 1.40758 D169 -1.29091 -0.00051 0.00202 -0.06621 -0.06416 -1.35507 D170 -2.65283 -0.00058 0.00275 -0.08038 -0.07747 -2.73030 D171 0.86072 -0.00094 0.00197 -0.07262 -0.07049 0.79023 D172 -0.63129 0.00056 0.00259 -0.06598 -0.06357 -0.69487 D173 2.88226 0.00020 0.00182 -0.05823 -0.05660 2.82567 D174 1.23404 0.00030 0.00014 0.02062 0.02082 1.25486 D175 -0.78211 -0.00019 0.00003 0.02315 0.02351 -0.75860 D176 -2.92586 0.00039 0.00022 0.01595 0.01629 -2.90957 D177 1.31804 0.00063 -0.00192 0.05118 0.04925 1.36729 D178 -0.76062 -0.00018 -0.00192 0.04993 0.04802 -0.71260 D179 -2.87700 0.00033 -0.00184 0.05103 0.04919 -2.82781 D180 -1.21885 -0.00072 0.00078 -0.02848 -0.02770 -1.24655 D181 0.86937 0.00025 0.00089 -0.02928 -0.02839 0.84098 D182 2.96843 -0.00067 0.00075 -0.02633 -0.02558 2.94286 D183 2.99792 -0.00044 0.00052 -0.01529 -0.01475 2.98317 D184 0.78612 0.00410 0.00025 0.00537 0.00557 0.79169 D185 -1.43366 -0.00320 0.00003 -0.00463 -0.00458 -1.43825 D186 -1.69012 0.00010 0.00042 -0.00566 -0.00525 -1.69537 D187 0.52863 -0.00318 0.00084 -0.02813 -0.02724 0.50139 D188 2.75286 0.00342 0.00079 -0.01279 -0.01204 2.74082 D189 -3.10882 0.00057 0.00033 -0.00913 -0.00880 -3.11762 D190 0.91340 -0.00026 0.00012 -0.00228 -0.00215 0.91125 D191 -0.88822 -0.00063 0.00046 -0.01319 -0.01274 -0.90096 D192 0.38168 -0.00023 0.00498 -0.12464 -0.11963 0.26204 D193 -1.88141 -0.00178 0.00472 -0.11914 -0.11447 -1.99588 D194 2.57673 0.00032 0.00533 -0.13485 -0.12950 2.44723 D195 2.93335 0.00182 0.00165 -0.03063 -0.02899 2.90436 D196 -1.50016 0.00041 0.00134 -0.02351 -0.02218 -1.52235 D197 0.71538 0.00020 0.00129 -0.02326 -0.02194 0.69343 D198 3.02402 0.00050 0.00270 -0.06556 -0.06287 2.96114 D199 0.78726 0.00061 0.00270 -0.06286 -0.06016 0.72709 D200 -1.39367 -0.00074 0.00258 -0.06240 -0.05980 -1.45347 D201 1.97823 0.00144 -0.00394 0.10184 0.09791 2.07614 D202 -0.27013 0.00025 -0.00440 0.11334 0.10896 -0.16117 D203 -2.53482 0.00122 -0.00459 0.12117 0.11654 -2.41827 D204 -1.78070 -0.00052 0.00275 -0.07083 -0.06807 -1.84877 D205 0.44445 -0.00151 0.00279 -0.07371 -0.07092 0.37353 D206 2.65717 0.00099 0.00304 -0.07770 -0.07467 2.58250 D207 2.65745 -0.00147 0.00266 -0.06745 -0.06471 2.59274 D208 -1.48497 0.00053 0.00288 -0.07011 -0.06723 -1.55221 D209 0.74885 0.00104 0.00273 -0.06519 -0.06254 0.68631 Item Value Threshold Converged? Maximum Force 0.022748 0.002500 NO RMS Force 0.002450 0.001667 NO Maximum Displacement 1.200936 0.010000 NO RMS Displacement 0.313212 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.368494 3.828218 -2.502492 2 1 0 3.416822 1.752599 1.033505 3 1 0 -8.353343 -0.012267 -3.303063 4 1 0 -6.406032 -0.333416 -1.892570 5 1 0 -8.222517 1.599145 1.325535 6 1 0 -9.957647 1.764278 -2.428380 7 1 0 -10.487892 0.204465 -1.831918 8 1 0 4.350924 -2.686653 0.393072 9 1 0 -4.977941 -1.345254 2.909232 10 1 0 4.686560 -0.469523 1.198279 11 1 0 -6.962462 -0.203990 2.295709 12 1 0 3.880883 -1.847811 -2.312302 13 1 0 -3.359230 0.201626 0.868828 14 1 0 5.961491 0.270685 -1.473575 15 1 0 -5.468033 1.503990 0.314472 16 1 0 2.172695 -2.854223 -0.844137 17 1 0 2.137586 -1.380265 0.164873 18 1 0 -4.164508 -2.738312 1.088401 19 1 0 -2.639152 -2.042464 1.697990 20 1 0 6.480070 7.027141 0.014837 21 1 0 5.215303 6.269631 0.932749 22 1 0 -12.420561 2.857284 0.205113 23 1 0 -11.823685 2.120912 -1.236958 24 1 0 6.328408 -3.119313 -0.439145 25 1 0 -4.268145 1.247285 3.368023 26 1 0 -6.709779 1.688388 3.430972 27 6 0 7.564737 3.804535 -1.779721 28 6 0 4.216102 2.303048 0.566928 29 6 0 5.523656 3.854017 -0.063730 30 6 0 5.942144 2.710083 -0.747079 31 6 0 6.251115 5.033826 -0.328642 32 6 0 -8.384679 0.313560 -2.277946 33 6 0 -7.297865 0.130596 -1.516791 34 6 0 -8.329808 1.201421 0.336438 35 6 0 -9.478918 1.421588 -0.339564 36 6 0 -10.533977 2.130952 0.399025 37 6 0 -9.659517 0.933079 -1.763829 38 6 0 4.778448 -2.004673 -0.346182 39 6 0 -4.762828 -0.375849 2.451476 40 6 0 5.321280 -0.725183 0.340561 41 6 0 -6.082452 0.396253 2.056234 42 6 0 3.717366 -1.431864 -1.312613 43 6 0 -4.091905 -0.594075 1.060363 44 6 0 5.138768 0.338295 -0.752881 45 6 0 -5.990407 0.553447 0.532493 46 6 0 2.311304 -1.766253 -0.844530 47 6 0 -3.424633 -1.944763 0.943841 48 7 0 6.952354 2.626559 -1.620382 49 7 0 7.272167 4.982931 -1.204244 50 7 0 4.450959 3.578868 0.760624 51 7 0 5.105525 1.703789 -0.307484 52 7 0 -7.260007 0.493390 -0.164059 53 7 0 5.962305 6.208179 0.268833 54 7 0 -11.677798 2.397702 -0.286037 55 8 0 8.865136 -1.630793 1.526343 56 8 0 7.008882 -1.343621 3.162545 57 8 0 -0.788868 -0.104578 -2.367462 58 8 0 -2.524817 -4.120259 -1.871640 59 8 0 -10.417204 2.483123 1.577860 60 8 0 6.858898 -3.279256 1.444835 61 8 0 -0.342534 -0.558230 0.135375 62 8 0 -1.412122 -4.070407 0.458111 63 8 0 3.888286 -0.005308 -1.348878 64 8 0 -5.176480 -0.530865 0.122061 65 8 0 5.772612 -2.671015 -1.097672 66 8 0 -3.996305 0.305113 3.422327 67 8 0 -6.124944 1.686781 2.661697 68 8 0 6.678693 -0.755945 0.757920 69 8 0 1.360490 -1.178065 -1.744909 70 8 0 -2.847287 -2.067286 -0.368744 71 8 0 -0.712832 -2.528470 -1.570850 72 15 0 7.300971 -1.886480 1.691740 73 15 0 -0.138143 -1.014544 -1.244585 74 15 0 -1.850660 -3.262673 -0.694799 75 1 0 9.219494 -2.038563 0.730250 76 1 0 7.004439 -2.059186 3.805312 77 1 0 -0.660391 -0.433462 -3.263358 78 1 0 -2.747307 -4.995017 -1.539824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0858222 0.0179637 0.0163715 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6966.2418427529 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.60772553 A.U. after 13 cycles Convg = 0.6172D-08 -V/T = 2.0073 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012067759 RMS 0.002519210 Step number 12 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.23D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00235 0.00242 0.00265 0.00314 0.00473 Eigenvalues --- 0.00833 0.01060 0.01165 0.01246 0.01297 Eigenvalues --- 0.01398 0.01713 0.01840 0.01841 0.01984 Eigenvalues --- 0.02103 0.02180 0.02221 0.02230 0.02268 Eigenvalues --- 0.02321 0.02329 0.02356 0.02384 0.02402 Eigenvalues --- 0.02492 0.02571 0.02585 0.02606 0.02716 Eigenvalues --- 0.02777 0.02879 0.02896 0.02908 0.02952 Eigenvalues --- 0.03198 0.03208 0.03216 0.03469 0.03725 Eigenvalues --- 0.03733 0.04139 0.04278 0.04472 0.04723 Eigenvalues --- 0.04893 0.04915 0.05036 0.05082 0.05195 Eigenvalues --- 0.05244 0.05302 0.05314 0.05330 0.05345 Eigenvalues --- 0.05372 0.05421 0.05451 0.05484 0.05496 Eigenvalues --- 0.05514 0.05521 0.05551 0.05573 0.05771 Eigenvalues --- 0.05800 0.05856 0.06004 0.06055 0.06343 Eigenvalues --- 0.06666 0.07067 0.07109 0.07387 0.07836 Eigenvalues --- 0.08503 0.08579 0.10019 0.10125 0.10360 Eigenvalues --- 0.11185 0.11629 0.11677 0.12977 0.13476 Eigenvalues --- 0.13624 0.13861 0.13878 0.13975 0.14051 Eigenvalues --- 0.14460 0.14761 0.14969 0.15222 0.15484 Eigenvalues --- 0.15769 0.15963 0.15990 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16002 0.16009 0.16020 0.16117 0.16213 Eigenvalues --- 0.16362 0.16540 0.16586 0.16872 0.16988 Eigenvalues --- 0.17610 0.18577 0.19219 0.20343 0.20572 Eigenvalues --- 0.21024 0.21486 0.21762 0.21875 0.21938 Eigenvalues --- 0.22030 0.22075 0.22312 0.22442 0.22897 Eigenvalues --- 0.23186 0.23440 0.23549 0.23618 0.24182 Eigenvalues --- 0.24930 0.24942 0.24995 0.24998 0.25000 Eigenvalues --- 0.25004 0.25007 0.25060 0.25143 0.25407 Eigenvalues --- 0.25619 0.25834 0.27336 0.27624 0.27942 Eigenvalues --- 0.28091 0.28231 0.28297 0.33772 0.33934 Eigenvalues --- 0.34053 0.34065 0.34090 0.34098 0.34232 Eigenvalues --- 0.34243 0.34281 0.34295 0.34346 0.34353 Eigenvalues --- 0.34446 0.34494 0.34626 0.36095 0.37033 Eigenvalues --- 0.37102 0.38094 0.38608 0.39090 0.39778 Eigenvalues --- 0.40145 0.40554 0.41149 0.41787 0.42123 Eigenvalues --- 0.43245 0.44045 0.44416 0.48390 0.48530 Eigenvalues --- 0.49285 0.49479 0.50337 0.50473 0.50762 Eigenvalues --- 0.50998 0.51362 0.51493 0.51731 0.51906 Eigenvalues --- 0.53104 0.53349 0.55030 0.55465 0.55703 Eigenvalues --- 0.56681 0.56990 0.57441 0.58044 0.58747 Eigenvalues --- 0.60858 0.61116 0.61152 0.62913 0.64979 Eigenvalues --- 0.70550 0.72928 0.76701 0.76815 0.76997 Eigenvalues --- 0.81570 0.91421 0.93208 0.94333 0.94848 Eigenvalues --- 0.95956 0.97627 0.99281 0.99498 0.99566 Eigenvalues --- 1.00049 1.01042 1.034761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.61479 0.38521 Cosine: 0.968 > 0.500 Length: 1.033 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.20332488 RMS(Int)= 0.00414042 Iteration 2 RMS(Cart)= 0.00970053 RMS(Int)= 0.00015769 Iteration 3 RMS(Cart)= 0.00004162 RMS(Int)= 0.00015345 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015345 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04316 0.00462 0.00099 0.00601 0.00701 2.05017 R2 2.03489 0.00342 0.00071 0.00398 0.00469 2.03958 R3 2.03355 0.00683 0.00187 0.00671 0.00858 2.04213 R4 2.02816 0.00651 0.00145 0.00620 0.00764 2.03581 R5 2.02475 0.00802 0.00201 0.00876 0.01077 2.03552 R6 2.08847 0.00022 -0.00005 -0.00004 -0.00009 2.08838 R7 2.08874 0.00047 -0.00028 0.00164 0.00136 2.09010 R8 2.06523 0.00294 -0.00062 0.00770 0.00708 2.07231 R9 2.06626 0.00191 0.00111 0.00398 0.00509 2.07134 R10 2.07346 0.00005 0.00009 -0.00086 -0.00077 2.07269 R11 2.06323 0.00161 0.00037 0.00349 0.00387 2.06710 R12 2.06934 0.00060 0.00003 0.00135 0.00139 2.07072 R13 2.07581 0.00053 -0.00026 0.00157 0.00131 2.07712 R14 2.07082 0.00054 0.00015 0.00049 0.00064 2.07146 R15 2.09064 -0.00023 -0.00025 -0.00071 -0.00096 2.08967 R16 2.07258 -0.00015 -0.00010 -0.00043 -0.00053 2.07205 R17 2.06842 0.00013 0.00020 -0.00015 0.00005 2.06847 R18 2.06839 0.00072 0.00043 0.00091 0.00133 2.06973 R19 2.06601 -0.00031 0.00001 -0.00026 -0.00025 2.06576 R20 1.89284 0.00607 0.00110 0.00491 0.00601 1.89885 R21 1.89216 0.00606 0.00111 0.00484 0.00596 1.89811 R22 1.89364 0.00637 0.00123 0.00530 0.00653 1.90017 R23 1.89175 0.00601 0.00116 0.00441 0.00557 1.89732 R24 1.83560 0.00641 -0.00256 0.01245 0.00990 1.84550 R25 1.85591 -0.00550 0.00019 -0.01034 -0.01015 1.84576 R26 1.82612 0.00250 0.00013 0.00398 0.00411 1.83023 R27 2.52689 -0.00042 -0.00020 0.00049 0.00032 2.52721 R28 2.53913 -0.00069 -0.00007 -0.00117 -0.00121 2.53791 R29 2.47864 -0.00201 -0.00008 -0.00353 -0.00361 2.47503 R30 2.61492 0.00344 0.00035 0.00482 0.00517 2.62008 R31 2.63932 -0.00005 0.00004 -0.00048 -0.00046 2.63887 R32 2.66667 0.00031 -0.00016 0.00054 0.00035 2.66702 R33 2.60888 0.00393 0.00078 0.00401 0.00480 2.61368 R34 2.52839 -0.00084 -0.00028 0.00058 0.00029 2.52868 R35 2.60878 0.00367 0.00025 0.00553 0.00578 2.61456 R36 2.54364 -0.00040 -0.00011 0.00032 0.00021 2.54385 R37 2.54902 0.00387 0.00041 0.00409 0.00450 2.55352 R38 2.53110 -0.00063 0.00010 -0.00151 -0.00141 2.52970 R39 2.84925 0.00250 0.00123 0.00206 0.00328 2.85253 R40 2.64760 0.00381 0.00089 0.00357 0.00448 2.65208 R41 2.55351 0.00046 -0.00073 0.00193 0.00121 2.55472 R42 2.60226 0.00214 -0.00093 0.00325 0.00232 2.60458 R43 2.77852 0.00811 0.00365 0.00603 0.00968 2.78820 R44 2.86578 0.00187 0.00045 0.00149 0.00193 2.86771 R45 2.56947 0.01127 0.00184 0.00869 0.01053 2.58000 R46 2.33541 -0.00028 -0.00048 -0.00147 -0.00196 2.33345 R47 2.92961 0.00252 -0.00464 0.01269 0.00803 2.93764 R48 2.92022 0.00008 0.00170 0.00030 0.00198 2.92220 R49 2.67054 -0.00105 0.00306 -0.00836 -0.00530 2.66524 R50 2.98419 -0.00586 -0.00209 -0.01003 -0.01218 2.97201 R51 2.94758 -0.00336 -0.00055 -0.01340 -0.01381 2.93377 R52 2.66834 -0.00497 0.00028 -0.01104 -0.01076 2.65759 R53 2.90300 -0.00129 -0.00053 0.00118 0.00065 2.90365 R54 2.68428 0.00623 -0.00095 0.00905 0.00810 2.69238 R55 2.89996 0.00286 0.00212 0.01225 0.01420 2.91415 R56 2.69500 -0.00289 0.00014 -0.00926 -0.00912 2.68588 R57 2.87085 -0.00013 0.00060 -0.00228 -0.00168 2.86916 R58 2.71594 -0.00123 0.00032 -0.00209 -0.00177 2.71418 R59 2.85542 -0.00074 -0.00024 -0.00107 -0.00132 2.85410 R60 2.71273 -0.00238 0.00063 -0.00837 -0.00752 2.70522 R61 2.71494 -0.00022 0.00014 0.00147 0.00161 2.71654 R62 2.69707 -0.00408 -0.00013 -0.00896 -0.00907 2.68800 R63 2.73891 0.00173 0.00095 0.00442 0.00537 2.74428 R64 2.67693 -0.00049 -0.00180 0.00297 0.00106 2.67798 R65 2.71272 0.00625 0.00308 0.00176 0.00484 2.71756 R66 2.71964 0.00438 0.00295 -0.00120 0.00175 2.72139 R67 3.01134 0.00763 0.00639 -0.00518 0.00121 3.01255 R68 1.81808 0.00933 0.00223 0.00516 0.00740 1.82548 R69 3.01367 0.00711 0.00722 -0.00583 0.00139 3.01506 R70 1.81768 0.00985 0.00219 0.00566 0.00785 1.82553 R71 2.99528 0.00838 0.00590 -0.00383 0.00207 2.99735 R72 1.81974 0.00900 0.00237 0.00373 0.00611 1.82584 R73 3.03234 0.00634 0.00684 -0.00731 -0.00046 3.03188 R74 1.81729 0.00958 0.00225 0.00507 0.00733 1.82462 R75 2.80051 0.00729 -0.00062 0.00414 0.00352 2.80403 R76 2.77364 0.00461 -0.00009 0.00257 0.00248 2.77613 R77 2.78627 0.00374 0.00004 0.00116 0.00120 2.78748 R78 3.01016 0.00395 0.00594 -0.00523 0.00071 3.01087 R79 3.00161 0.01075 0.00595 -0.00102 0.00493 3.00654 R80 3.00492 0.00547 0.00695 -0.00588 0.00108 3.00600 R81 3.12159 0.00256 0.00415 -0.01088 -0.00673 3.11486 R82 3.04778 0.01207 0.00406 -0.00068 0.00338 3.05116 A1 2.02574 -0.00100 -0.00058 -0.00017 -0.00107 2.02467 A2 2.01415 -0.00092 -0.00014 -0.00135 -0.00181 2.01234 A3 2.24189 0.00209 0.00075 0.00368 0.00422 2.24611 A4 2.17261 0.00092 0.00018 0.00668 0.00679 2.17941 A5 2.12883 -0.00142 -0.00046 -0.00806 -0.00859 2.12024 A6 1.98173 0.00050 0.00025 0.00143 0.00153 1.98326 A7 2.02468 -0.00080 0.00011 -0.00240 -0.00232 2.02236 A8 1.94092 0.00103 0.00055 0.00096 0.00148 1.94240 A9 2.31758 -0.00023 -0.00066 0.00147 0.00084 2.31842 A10 2.21020 0.00161 0.00014 0.00374 0.00389 2.21408 A11 1.83345 -0.00116 -0.00045 -0.00065 -0.00115 1.83230 A12 2.23942 -0.00044 0.00034 -0.00299 -0.00263 2.23678 A13 2.07322 0.00009 -0.00004 0.00133 0.00127 2.07449 A14 2.13455 -0.00018 -0.00005 -0.00086 -0.00091 2.13363 A15 2.07541 0.00010 0.00009 -0.00045 -0.00035 2.07506 A16 2.06731 -0.00064 -0.00034 -0.00225 -0.00260 2.06471 A17 2.06446 -0.00020 -0.00046 0.00031 -0.00015 2.06430 A18 2.15128 0.00084 0.00081 0.00196 0.00277 2.15405 A19 2.13452 0.00173 0.00123 0.00627 0.00748 2.14200 A20 2.01258 -0.00158 -0.00055 -0.00706 -0.00763 2.00495 A21 2.13558 -0.00015 -0.00065 0.00090 0.00028 2.13586 A22 2.07887 -0.00058 -0.00224 -0.00161 -0.00386 2.07501 A23 2.03598 0.00113 0.00083 0.00443 0.00524 2.04122 A24 2.16833 -0.00055 0.00142 -0.00284 -0.00141 2.16692 A25 2.02364 -0.00078 -0.00101 -0.00194 -0.00297 2.02067 A26 2.11605 0.00127 -0.00019 0.00441 0.00421 2.12026 A27 2.14329 -0.00048 0.00119 -0.00225 -0.00108 2.14221 A28 2.03219 -0.00233 -0.00099 -0.00489 -0.00588 2.02631 A29 2.15177 0.00009 -0.00132 0.00529 0.00397 2.15574 A30 2.09922 0.00225 0.00231 -0.00040 0.00191 2.10113 A31 1.83026 -0.00031 0.00037 -0.00081 -0.00044 1.82982 A32 1.90930 0.00038 -0.00042 0.00398 0.00355 1.91285 A33 1.93327 0.00022 0.00064 -0.00197 -0.00132 1.93196 A34 1.91964 0.00067 0.00074 0.00071 0.00146 1.92111 A35 1.93847 0.00014 -0.00034 0.00126 0.00093 1.93941 A36 1.93040 -0.00103 -0.00091 -0.00296 -0.00389 1.92652 A37 1.93088 0.00030 -0.00151 0.01051 0.00895 1.93983 A38 1.96680 0.00031 0.00131 -0.01649 -0.01513 1.95167 A39 1.91842 -0.00055 0.00067 0.00164 0.00222 1.92064 A40 1.78394 -0.00240 -0.00035 -0.00357 -0.00403 1.77992 A41 1.95885 0.00341 -0.01178 0.02679 0.01498 1.97384 A42 1.90208 -0.00110 0.01133 -0.01941 -0.00801 1.89407 A43 1.95396 -0.00311 -0.00342 -0.02300 -0.02600 1.92796 A44 1.91129 -0.00101 0.00213 -0.00185 0.00066 1.91196 A45 1.81988 0.00486 0.00516 0.04386 0.04900 1.86888 A46 1.77688 0.00530 0.00083 0.01162 0.01141 1.78829 A47 1.97135 -0.00193 -0.00001 0.00148 0.00145 1.97280 A48 2.03440 -0.00464 -0.00509 -0.03610 -0.04063 1.99377 A49 1.91350 -0.00086 -0.00095 -0.00101 -0.00196 1.91154 A50 1.90327 0.00128 0.00373 0.00142 0.00515 1.90841 A51 1.90515 -0.00004 0.00543 -0.01099 -0.00556 1.89960 A52 1.78693 0.00018 0.00322 -0.00065 0.00262 1.78954 A53 2.03408 0.00285 -0.01255 0.03281 0.02031 2.05440 A54 1.91523 -0.00346 0.00161 -0.02239 -0.02078 1.89445 A55 1.92820 0.00095 -0.00140 0.00718 0.00623 1.93443 A56 1.89911 0.00298 -0.00115 0.01734 0.01666 1.91577 A57 1.96098 -0.00193 -0.00099 -0.01021 -0.01136 1.94961 A58 1.82190 -0.00508 -0.00230 -0.00706 -0.01055 1.81136 A59 1.94022 0.00123 -0.00745 0.00309 -0.00413 1.93610 A60 1.90778 0.00173 0.01344 -0.00984 0.00384 1.91162 A61 1.90456 -0.00175 0.00095 -0.00660 -0.00563 1.89894 A62 1.91334 0.00061 0.00002 0.00041 0.00041 1.91375 A63 1.91371 0.00026 -0.00099 -0.00223 -0.00322 1.91049 A64 1.94039 0.00230 0.00071 0.01187 0.01256 1.95294 A65 1.87764 0.00096 -0.00044 0.00499 0.00456 1.88219 A66 1.91380 -0.00239 -0.00028 -0.00850 -0.00882 1.90499 A67 1.91884 -0.00059 -0.00465 0.00164 -0.00317 1.91568 A68 1.91720 -0.00075 0.00070 -0.00513 -0.00453 1.91266 A69 1.93699 0.00045 -0.00104 -0.00305 -0.00379 1.93320 A70 1.96469 0.00177 0.00216 0.00569 0.00836 1.97305 A71 1.82534 -0.00109 0.00339 -0.01068 -0.00784 1.81750 A72 1.89927 0.00023 -0.00048 0.01148 0.01095 1.91022 A73 1.91368 -0.00027 -0.00004 -0.00076 -0.00084 1.91285 A74 1.85449 0.00062 0.00040 0.00269 0.00310 1.85759 A75 1.94799 0.00115 0.00004 0.00765 0.00768 1.95567 A76 2.02646 -0.00033 -0.00106 -0.00238 -0.00344 2.02302 A77 1.80767 0.00039 0.00096 0.00084 0.00180 1.80947 A78 1.91559 -0.00151 -0.00030 -0.00762 -0.00793 1.90766 A79 1.88810 -0.00061 0.00126 -0.00471 -0.00358 1.88452 A80 1.93318 0.00110 0.00090 -0.00120 -0.00049 1.93268 A81 1.90633 -0.00014 0.00284 -0.00047 0.00263 1.90895 A82 2.00469 -0.00040 0.00005 -0.00592 -0.00524 1.99945 A83 1.81702 0.00260 -0.00326 0.02303 0.01886 1.83588 A84 1.90959 -0.00249 -0.00182 -0.00929 -0.01085 1.89874 A85 1.90649 -0.00031 0.00009 0.00058 0.00066 1.90715 A86 1.91285 0.00045 0.00076 0.00274 0.00350 1.91635 A87 1.89966 0.00110 -0.00033 0.00334 0.00301 1.90268 A88 1.93202 0.00078 0.00130 0.00022 0.00152 1.93353 A89 1.90584 0.00095 -0.00066 0.00267 0.00200 1.90783 A90 1.90666 -0.00296 -0.00119 -0.00948 -0.01067 1.89599 A91 1.90685 0.00022 0.00032 0.00386 0.00418 1.91102 A92 1.91705 0.00099 0.00061 0.00262 0.00323 1.92029 A93 1.90700 0.00045 0.00095 0.00039 0.00134 1.90834 A94 1.92193 -0.00099 0.00008 -0.00633 -0.00625 1.91568 A95 1.91060 0.00095 -0.00115 0.00378 0.00261 1.91320 A96 1.90032 -0.00160 -0.00081 -0.00429 -0.00511 1.89521 A97 1.94826 -0.00208 -0.00054 -0.00424 -0.00472 1.94354 A98 2.06797 -0.00087 -0.00042 -0.00184 -0.00220 2.06577 A99 1.81812 -0.00019 -0.00044 0.00050 -0.00002 1.81810 A100 1.84946 -0.00011 0.00035 -0.00122 -0.00094 1.84852 A101 2.24258 -0.00035 -0.00039 -0.00038 -0.00076 2.24183 A102 2.18961 0.00049 0.00037 0.00192 0.00232 2.19193 A103 2.05225 -0.00033 -0.00046 0.00047 -0.00011 2.05214 A104 2.09257 -0.00169 0.00343 -0.00188 0.00136 2.09392 A105 2.07663 0.00215 -0.00203 0.01078 0.00862 2.08525 A106 2.09856 0.00025 0.00016 0.00148 0.00165 2.10021 A107 2.08154 -0.00011 0.00010 -0.00097 -0.00085 2.08069 A108 2.10234 -0.00014 -0.00012 -0.00069 -0.00080 2.10154 A109 2.07644 -0.00029 -0.00025 -0.00062 -0.00087 2.07557 A110 2.05621 -0.00081 0.00011 -0.00325 -0.00315 2.05306 A111 2.14950 0.00110 0.00008 0.00416 0.00424 2.15374 A112 1.95996 0.00053 -0.00374 0.00564 0.00190 1.96186 A113 1.94326 0.00036 -0.00241 0.00232 -0.00009 1.94318 A114 1.99132 0.00052 -0.00282 0.00128 -0.00154 1.98978 A115 1.90740 0.00072 0.00197 0.00025 0.00222 1.90962 A116 1.90988 0.00053 0.00260 -0.00486 -0.00225 1.90763 A117 1.85296 -0.00170 -0.00102 0.00132 0.00001 1.85296 A118 1.83343 0.00131 0.01293 -0.01254 0.00039 1.83382 A119 1.84874 -0.00083 -0.00165 0.01008 0.00844 1.85717 A120 1.93639 -0.00560 0.00327 -0.03363 -0.03036 1.90604 A121 2.16631 0.00354 -0.02174 0.03855 0.01681 2.18312 A122 2.05957 0.00660 -0.00136 0.01928 0.01792 2.07749 A123 2.09722 0.00268 -0.00338 0.01027 0.00689 2.10411 A124 2.15961 0.01145 0.00638 0.03120 0.03758 2.19718 A125 1.79352 -0.00148 -0.00130 0.00088 -0.00041 1.79311 A126 2.01120 0.00218 0.00533 -0.00129 0.00403 2.01523 A127 1.78107 -0.00016 -0.00125 -0.00117 -0.00242 1.77865 A128 2.00307 0.00272 0.00429 0.00249 0.00680 2.00987 A129 1.80033 0.00068 -0.00298 0.00400 0.00103 1.80136 A130 2.04071 -0.00408 -0.00496 -0.00429 -0.00925 2.03146 A131 2.01573 0.00007 0.00027 -0.00345 -0.00317 2.01257 A132 1.79600 -0.00137 -0.00143 -0.00477 -0.00620 1.78980 A133 1.81667 -0.00140 0.00015 -0.00288 -0.00272 1.81395 A134 2.04828 0.00146 0.00270 0.00318 0.00586 2.05414 A135 2.00665 0.00059 0.00094 0.00225 0.00316 2.00981 A136 1.74333 0.00027 -0.00343 0.00566 0.00222 1.74555 A137 1.98848 0.00202 0.00206 0.00693 0.00899 1.99748 A138 1.86380 -0.00322 0.00323 -0.01565 -0.01240 1.85140 A139 1.71259 0.00040 -0.00612 0.00758 0.00141 1.71400 A140 2.02407 0.00231 -0.00170 0.01052 0.00883 2.03290 A141 2.05363 -0.00089 0.00564 -0.00964 -0.00401 2.04962 A142 1.78373 -0.00143 -0.00406 -0.00198 -0.00606 1.77767 D1 -3.09925 -0.00213 -0.00072 -0.02852 -0.02925 -3.12850 D2 -0.01779 0.00143 -0.00009 0.01767 0.01760 -0.00019 D3 3.10233 0.00205 0.00008 0.02749 0.02755 3.12988 D4 0.02053 -0.00148 -0.00054 -0.01848 -0.01904 0.00149 D5 -3.10701 -0.00007 0.00030 -0.00031 0.00017 -3.10684 D6 0.03735 -0.00162 -0.00627 -0.02103 -0.02731 0.01005 D7 3.09695 0.00014 0.00086 0.00178 0.00272 3.09967 D8 0.01295 -0.00028 -0.00651 -0.00410 -0.01052 0.00244 D9 -0.04734 0.00164 0.00724 0.02194 0.02918 -0.01815 D10 -3.13133 0.00123 -0.00013 0.01606 0.01594 -3.11539 D11 -0.00266 -0.00022 -0.00001 -0.00157 -0.00157 -0.00423 D12 3.12317 0.00019 0.00279 0.00492 0.00772 3.13089 D13 -3.14014 -0.00042 -0.00152 -0.00611 -0.00763 3.13542 D14 -0.01431 -0.00001 0.00128 0.00038 0.00166 -0.01265 D15 0.00416 0.00023 -0.00064 0.00167 0.00103 0.00519 D16 -3.13256 -0.00008 -0.00114 -0.00170 -0.00285 -3.13541 D17 3.14052 0.00048 0.00128 0.00744 0.00873 -3.13393 D18 0.00380 0.00017 0.00078 0.00407 0.00485 0.00865 D19 -0.01336 0.00097 0.00295 0.01235 0.01531 0.00195 D20 3.13327 0.00072 0.00110 0.00680 0.00789 3.14116 D21 0.00836 -0.00053 0.00035 -0.00703 -0.00665 0.00170 D22 -3.11384 -0.00104 -0.00308 -0.01506 -0.01810 -3.13194 D23 0.03479 -0.00095 -0.00478 -0.01247 -0.01722 0.01757 D24 3.12103 -0.00058 0.00227 -0.00692 -0.00459 3.11644 D25 -3.12293 -0.00050 -0.00193 -0.00575 -0.00768 -3.13061 D26 -0.03668 -0.00013 0.00513 -0.00020 0.00494 -0.03174 D27 -0.01194 0.00053 0.00089 0.00706 0.00792 -0.00403 D28 3.12494 0.00083 0.00138 0.01031 0.01167 3.13661 D29 -3.09123 -0.00034 -0.00485 -0.00856 -0.01340 -3.10463 D30 0.00895 -0.00051 -0.00022 -0.01322 -0.01344 -0.00449 D31 0.05524 -0.00065 -0.00535 -0.01193 -0.01729 0.03795 D32 -3.12776 -0.00082 -0.00072 -0.01660 -0.01733 3.13810 D33 -0.00754 -0.00010 0.00060 0.00028 0.00091 -0.00663 D34 -3.11363 -0.00012 -0.00066 -0.00325 -0.00391 -3.11755 D35 3.11566 -0.00008 0.00124 0.00108 0.00237 3.11803 D36 0.00956 -0.00010 -0.00002 -0.00245 -0.00245 0.00711 D37 -0.93297 -0.00017 0.00096 -0.00407 -0.00311 -0.93608 D38 1.06850 0.00005 0.00157 -0.00241 -0.00082 1.06768 D39 -3.06706 -0.00002 0.00104 -0.00233 -0.00128 -3.06834 D40 2.22699 -0.00018 0.00032 -0.00484 -0.00454 2.22244 D41 -2.05472 0.00004 0.00093 -0.00318 -0.00226 -2.05698 D42 0.09290 -0.00003 0.00040 -0.00310 -0.00271 0.09019 D43 3.04024 0.00023 -0.00091 0.00839 0.00749 3.04772 D44 0.27240 -0.00063 -0.00321 -0.02111 -0.02423 0.24817 D45 -0.13455 0.00031 0.00030 0.01193 0.01223 -0.12231 D46 -2.90238 -0.00055 -0.00201 -0.01757 -0.01949 -2.92187 D47 -0.06799 0.00051 0.00167 0.01849 0.02018 -0.04781 D48 3.09469 0.00025 0.00202 0.00699 0.00905 3.10374 D49 3.07900 0.00068 0.00116 0.02316 0.02431 3.10331 D50 -0.04150 0.00041 0.00151 0.01166 0.01317 -0.02833 D51 -2.98462 -0.00035 -0.00147 -0.01246 -0.01392 -2.99854 D52 -0.21328 -0.00034 0.00199 0.01400 0.01605 -0.19723 D53 0.15169 -0.00052 -0.00098 -0.01704 -0.01800 0.13369 D54 2.92304 -0.00051 0.00248 0.00942 0.01197 2.93501 D55 3.10414 0.00024 -0.00268 0.01923 0.01657 3.12072 D56 -0.03361 -0.00003 -0.00396 0.01781 0.01387 -0.01974 D57 -0.05891 0.00053 -0.00306 0.03101 0.02793 -0.03097 D58 3.08652 0.00027 -0.00434 0.02959 0.02523 3.11175 D59 -2.19752 -0.00005 -0.00040 -0.00291 -0.00331 -2.20083 D60 2.05913 0.00010 -0.00104 -0.00148 -0.00253 2.05661 D61 -0.07752 -0.00013 -0.00112 -0.00120 -0.00234 -0.07986 D62 0.96664 -0.00033 0.00001 -0.01522 -0.01522 0.95142 D63 -1.05989 -0.00018 -0.00063 -0.01379 -0.01443 -1.07432 D64 3.08664 -0.00041 -0.00072 -0.01351 -0.01424 3.07240 D65 3.11188 0.00011 -0.00031 0.00779 0.00749 3.11937 D66 0.01973 -0.00001 0.00100 0.00080 0.00181 0.02153 D67 -0.03343 0.00036 0.00093 0.00918 0.01011 -0.02332 D68 -3.12558 0.00024 0.00224 0.00219 0.00442 -3.12116 D69 -0.59882 0.00167 0.00409 0.03687 0.04100 -0.55783 D70 -2.61757 0.00047 -0.00140 0.03600 0.03463 -2.58293 D71 1.57570 0.00311 0.00109 0.04657 0.04768 1.62338 D72 1.49928 0.00083 0.00471 0.02055 0.02524 1.52452 D73 -0.51947 -0.00037 -0.00077 0.01968 0.01888 -0.50059 D74 -2.60939 0.00227 0.00171 0.03025 0.03192 -2.57747 D75 -2.74859 -0.00029 0.01246 0.00782 0.02024 -2.72834 D76 1.51585 -0.00149 0.00697 0.00695 0.01388 1.52973 D77 -0.57407 0.00115 0.00945 0.01752 0.02693 -0.54714 D78 -1.93751 -0.00028 0.00571 -0.03381 -0.02810 -1.96560 D79 0.17496 0.00079 0.00682 -0.03009 -0.02330 0.15166 D80 2.27061 -0.00017 0.00662 -0.03035 -0.02372 2.24689 D81 2.27281 0.00064 0.00708 -0.03627 -0.02918 2.24363 D82 -1.89791 0.00171 0.00819 -0.03255 -0.02439 -1.92230 D83 0.19774 0.00075 0.00799 -0.03280 -0.02481 0.17293 D84 0.19695 -0.00155 0.01583 -0.05661 -0.04076 0.15619 D85 2.30942 -0.00048 0.01694 -0.05289 -0.03597 2.27345 D86 -1.87811 -0.00144 0.01674 -0.05315 -0.03639 -1.91450 D87 -0.83232 0.00129 0.14237 0.04892 0.19125 -0.64107 D88 1.32443 0.00369 0.13285 0.08260 0.21544 1.53988 D89 -2.99570 0.00199 0.13241 0.08145 0.21391 -2.78178 D90 -0.02524 0.00090 -0.03287 0.14695 0.11400 0.08876 D91 -2.06408 -0.00025 -0.02963 0.12714 0.09738 -1.96670 D92 2.16426 0.00000 -0.04048 0.14127 0.10083 2.26509 D93 2.01469 0.00132 -0.03144 0.14119 0.10962 2.12431 D94 -0.02415 0.00017 -0.02820 0.12137 0.09299 0.06885 D95 -2.07899 0.00042 -0.03904 0.13550 0.09644 -1.98255 D96 -2.07327 -0.00188 -0.03711 0.10568 0.06846 -2.00481 D97 2.17108 -0.00303 -0.03387 0.08587 0.05183 2.22291 D98 0.11623 -0.00278 -0.04472 0.10000 0.05528 0.17152 D99 -2.54405 -0.00195 0.01918 -0.12272 -0.10377 -2.64782 D100 -0.40054 -0.00211 0.01819 -0.12415 -0.10609 -0.50663 D101 1.65855 -0.00158 0.02085 -0.11395 -0.09343 1.56512 D102 1.66852 -0.00070 0.02174 -0.10159 -0.08016 1.58836 D103 -2.47116 -0.00085 0.02076 -0.10303 -0.08248 -2.55364 D104 -0.41207 -0.00033 0.02341 -0.09283 -0.06982 -0.48189 D105 -0.48450 0.00051 0.02407 -0.09110 -0.06708 -0.55159 D106 1.65901 0.00036 0.02309 -0.09253 -0.06940 1.58960 D107 -2.56509 0.00088 0.02574 -0.08234 -0.05674 -2.62183 D108 -2.50896 0.00018 0.04368 0.07584 0.11905 -2.38991 D109 -0.38353 -0.00151 0.04289 0.07732 0.12073 -0.26280 D110 1.66542 0.00065 0.04028 0.06746 0.10769 1.77312 D111 2.85166 -0.00032 -0.00972 -0.00482 -0.01454 2.83711 D112 0.75041 -0.00070 -0.00947 -0.00610 -0.01557 0.73484 D113 -1.35038 0.00111 -0.00917 0.00418 -0.00501 -1.35539 D114 -1.40538 -0.00067 -0.00762 -0.00571 -0.01334 -1.41872 D115 2.77656 -0.00105 -0.00737 -0.00698 -0.01436 2.76220 D116 0.67577 0.00075 -0.00707 0.00330 -0.00380 0.67197 D117 0.76567 0.00102 -0.01972 0.02115 0.00144 0.76711 D118 -1.33558 0.00064 -0.01946 0.01988 0.00042 -1.33516 D119 2.84682 0.00244 -0.01917 0.03015 0.01098 2.85779 D120 1.24406 0.00264 -0.01166 0.01857 0.00688 1.25094 D121 -0.93470 0.00164 -0.00534 0.00399 -0.00147 -0.93616 D122 -2.95429 0.00211 -0.00269 0.00015 -0.00239 -2.95668 D123 2.65643 -0.00048 0.02555 -0.13338 -0.10760 2.54883 D124 0.48714 -0.00117 0.02333 -0.12389 -0.10048 0.38667 D125 -1.60048 0.00037 0.02773 -0.12473 -0.09690 -1.69738 D126 -1.56788 -0.00063 0.02221 -0.12059 -0.09811 -1.66598 D127 2.54602 -0.00132 0.02000 -0.11110 -0.09098 2.45504 D128 0.45839 0.00022 0.02440 -0.11194 -0.08740 0.37099 D129 0.50912 -0.00110 0.01879 -0.12562 -0.10676 0.40236 D130 -1.66017 -0.00179 0.01658 -0.11612 -0.09964 -1.75980 D131 2.53539 -0.00026 0.02098 -0.11697 -0.09606 2.43933 D132 0.39420 -0.00048 -0.11068 0.05256 -0.05806 0.33614 D133 -1.77689 -0.00122 -0.10259 0.04842 -0.05469 -1.83157 D134 2.50427 0.00322 -0.10333 0.06102 -0.04185 2.46243 D135 1.01223 0.00014 0.00672 0.02038 0.02710 1.03933 D136 3.11626 0.00055 0.00816 0.02301 0.03118 -3.13575 D137 -1.06770 0.00032 0.00739 0.02038 0.02778 -1.03992 D138 -1.09507 0.00044 0.00505 0.02071 0.02572 -1.06935 D139 1.00896 0.00085 0.00650 0.02334 0.02980 1.03876 D140 3.10818 0.00062 0.00572 0.02071 0.02640 3.13458 D141 3.11403 -0.00064 0.00534 0.01259 0.01795 3.13199 D142 -1.06512 -0.00023 0.00678 0.01522 0.02203 -1.04309 D143 1.03411 -0.00046 0.00601 0.01259 0.01863 1.05274 D144 -1.83275 0.00075 -0.01366 0.04246 0.02886 -1.80389 D145 0.23645 -0.00064 -0.01332 0.03620 0.02296 0.25940 D146 2.34886 0.00133 -0.01290 0.04865 0.03576 2.38462 D147 -3.09562 0.00016 0.01209 0.03206 0.04408 -3.05154 D148 1.08679 -0.00011 0.01125 0.02962 0.04082 1.12761 D149 -1.00808 0.00033 0.01311 0.03148 0.04452 -0.96356 D150 1.04313 0.00022 0.01606 0.02970 0.04565 1.08878 D151 -1.05764 -0.00005 0.01523 0.02726 0.04239 -1.01525 D152 3.13067 0.00039 0.01709 0.02913 0.04609 -3.10642 D153 -0.97187 0.00039 0.01094 0.03239 0.04350 -0.92837 D154 -3.07264 0.00013 0.01011 0.02994 0.04024 -3.03240 D155 1.11567 0.00056 0.01197 0.03181 0.04395 1.15962 D156 -1.32247 -0.00019 -0.00519 0.02823 0.02266 -1.29981 D157 0.74582 -0.00128 -0.00927 0.02246 0.01258 0.75840 D158 2.84906 0.00031 -0.00510 0.02903 0.02355 2.87261 D159 3.09676 0.00028 -0.00744 -0.02839 -0.03582 3.06094 D160 0.02317 -0.00018 -0.01614 -0.03521 -0.05135 -0.02819 D161 -1.05363 0.00020 -0.00788 -0.02888 -0.03678 -1.09041 D162 2.15596 -0.00027 -0.01658 -0.03570 -0.05232 2.10364 D163 0.98805 -0.00063 -0.00756 -0.03493 -0.04244 0.94560 D164 -2.08555 -0.00109 -0.01625 -0.04175 -0.05798 -2.14353 D165 1.48187 0.00035 0.01406 -0.02180 -0.00770 1.47416 D166 -0.57556 -0.00012 0.01353 -0.02508 -0.01151 -0.58707 D167 -2.75008 0.00086 0.01438 -0.01863 -0.00423 -2.75431 D168 1.40758 -0.00014 0.02740 -0.00244 0.02508 1.43266 D169 -1.35507 -0.00048 0.02471 -0.03011 -0.00535 -1.36042 D170 -2.73030 -0.00037 0.02984 -0.01412 0.01602 -2.71428 D171 0.79023 -0.00071 0.02715 -0.04179 -0.01441 0.77583 D172 -0.69487 0.00094 0.02449 0.00492 0.02909 -0.66577 D173 2.82567 0.00061 0.02180 -0.02275 -0.00133 2.82433 D174 1.25486 0.00011 -0.00802 0.05994 0.05219 1.30705 D175 -0.75860 -0.00044 -0.00906 0.05392 0.04544 -0.71316 D176 -2.90957 -0.00017 -0.00628 0.05238 0.04648 -2.86309 D177 1.36729 0.00062 -0.01897 0.00816 -0.01080 1.35649 D178 -0.71260 -0.00022 -0.01850 0.00393 -0.01457 -0.72717 D179 -2.82781 0.00006 -0.01895 0.00787 -0.01108 -2.83889 D180 -1.24655 -0.00068 0.01067 -0.02116 -0.01050 -1.25705 D181 0.84098 0.00043 0.01093 -0.01394 -0.00299 0.83799 D182 2.94286 -0.00119 0.00985 -0.02200 -0.01215 2.93070 D183 2.98317 0.00118 0.00568 0.00273 0.00841 2.99158 D184 0.79169 -0.00251 -0.00215 -0.00027 -0.00241 0.78928 D185 -1.43825 0.00142 0.00177 0.00690 0.00867 -1.42958 D186 -1.69537 -0.00114 0.00202 0.00320 0.00522 -1.69015 D187 0.50139 0.00219 0.01049 0.00374 0.01423 0.51562 D188 2.74082 -0.00073 0.00464 0.00298 0.00763 2.74845 D189 -3.11762 0.00030 0.00339 -0.00187 0.00153 -3.11609 D190 0.91125 -0.00056 0.00083 0.00017 0.00100 0.91225 D191 -0.90096 0.00000 0.00491 -0.00354 0.00136 -0.89960 D192 0.26204 0.00035 0.04608 -0.00149 0.04456 0.30660 D193 -1.99588 -0.00160 0.04409 -0.00785 0.03627 -1.95960 D194 2.44723 0.00053 0.04988 -0.00478 0.04509 2.49232 D195 2.90436 0.00368 0.01117 0.05176 0.06294 2.96730 D196 -1.52235 0.00224 0.00855 0.05350 0.06206 -1.46029 D197 0.69343 0.00361 0.00845 0.05712 0.06554 0.75898 D198 2.96114 0.00093 0.02422 0.00730 0.03151 2.99266 D199 0.72709 0.00096 0.02317 0.01363 0.03683 0.76392 D200 -1.45347 -0.00082 0.02303 0.00471 0.02772 -1.42575 D201 2.07614 0.00203 -0.03772 0.01791 -0.01985 2.05629 D202 -0.16117 0.00028 -0.04197 0.01388 -0.02810 -0.18927 D203 -2.41827 0.00103 -0.04489 0.02090 -0.02394 -2.44222 D204 -1.84877 0.00015 0.02622 -0.00042 0.02580 -1.82297 D205 0.37353 -0.00046 0.02732 -0.00560 0.02171 0.39524 D206 2.58250 0.00187 0.02876 0.00361 0.03238 2.61488 D207 2.59274 -0.00065 0.02493 0.00639 0.03129 2.62403 D208 -1.55221 0.00169 0.02590 0.01550 0.04139 -1.51082 D209 0.68631 0.00293 0.02409 0.02112 0.04525 0.73156 Item Value Threshold Converged? Maximum Force 0.012068 0.002500 NO RMS Force 0.002519 0.001667 NO Maximum Displacement 0.965784 0.010000 NO RMS Displacement 0.200921 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.427438 3.805379 -2.526247 2 1 0 3.562119 1.712871 1.127832 3 1 0 -8.542300 -0.412437 -3.275603 4 1 0 -6.569211 -0.545385 -1.856868 5 1 0 -8.399972 1.688924 1.166199 6 1 0 -10.170462 1.429604 -2.573659 7 1 0 -10.669877 -0.066131 -1.809382 8 1 0 4.423266 -2.708724 0.385217 9 1 0 -5.300085 -1.212094 2.894104 10 1 0 4.901797 -0.521080 1.205417 11 1 0 -7.162268 0.092005 2.311951 12 1 0 3.806333 -1.799189 -2.268062 13 1 0 -3.542147 0.243904 0.880049 14 1 0 5.943161 0.271758 -1.552332 15 1 0 -5.632699 1.517187 0.151246 16 1 0 2.174923 -2.827210 -0.708838 17 1 0 2.203875 -1.358603 0.308513 18 1 0 -4.326264 -2.694831 1.167787 19 1 0 -2.852414 -1.956295 1.857682 20 1 0 6.671036 6.976149 0.123722 21 1 0 5.405836 6.218714 1.052999 22 1 0 -12.620648 2.778701 -0.057784 23 1 0 -12.038440 1.860681 -1.404592 24 1 0 6.194185 -3.338020 -0.626465 25 1 0 -4.453846 1.333638 3.373504 26 1 0 -6.757861 2.017397 3.229827 27 6 0 7.628444 3.781825 -1.792714 28 6 0 4.353031 2.270251 0.649637 29 6 0 5.657549 3.817516 0.002010 30 6 0 6.036649 2.685278 -0.722097 31 6 0 6.393417 4.992469 -0.262240 32 6 0 -8.569652 0.024430 -2.287576 33 6 0 -7.471443 -0.058089 -1.526567 34 6 0 -8.502850 1.187429 0.218479 35 6 0 -9.660587 1.317981 -0.467254 36 6 0 -10.715680 2.105224 0.199066 37 6 0 -9.851272 0.677364 -1.829652 38 6 0 4.825816 -2.025696 -0.372409 39 6 0 -4.983024 -0.265759 2.440923 40 6 0 5.448426 -0.762414 0.285651 41 6 0 -6.234048 0.578067 1.997817 42 6 0 3.707090 -1.413709 -1.247137 43 6 0 -4.274113 -0.548996 1.089099 44 6 0 5.182214 0.326516 -0.765221 45 6 0 -6.144936 0.586524 0.458313 46 6 0 2.325287 -1.741086 -0.709861 47 6 0 -3.588155 -1.894038 1.051586 48 7 0 7.013013 2.605213 -1.633619 49 7 0 7.382063 4.948504 -1.174796 50 7 0 4.603130 3.539712 0.852881 51 7 0 5.192615 1.680736 -0.283059 52 7 0 -7.421660 0.454215 -0.220945 53 7 0 6.140144 6.159411 0.370233 54 7 0 -11.878694 2.262612 -0.498506 55 8 0 9.120410 -1.550004 1.171552 56 8 0 7.355906 -1.443955 2.927656 57 8 0 -0.812787 -0.064129 -2.160343 58 8 0 -2.495146 -4.116066 -1.636146 59 8 0 -10.586896 2.606920 1.319989 60 8 0 7.206700 -3.314377 1.127813 61 8 0 -0.321360 -0.464760 0.342533 62 8 0 -1.457263 -3.969018 0.732388 63 8 0 3.884216 0.011589 -1.254432 64 8 0 -5.334138 -0.527586 0.127230 65 8 0 5.726484 -2.712540 -1.212785 66 8 0 -4.179640 0.396274 3.386471 67 8 0 -6.146861 1.910028 2.486071 68 8 0 6.843910 -0.784198 0.572099 69 8 0 1.343275 -1.132919 -1.566502 70 8 0 -2.926117 -2.036398 -0.219368 71 8 0 -0.734668 -2.467059 -1.316844 72 15 0 7.587370 -1.910173 1.419447 73 15 0 -0.144271 -0.954889 -1.030988 74 15 0 -1.882566 -3.212521 -0.460364 75 1 0 9.449323 -1.897754 0.332479 76 1 0 7.440037 -2.185126 3.541494 77 1 0 -0.703910 -0.415317 -3.053846 78 1 0 -2.744368 -4.978756 -1.281276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0894684 0.0173278 0.0157824 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6932.4397358555 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61118759 A.U. after 12 cycles Convg = 0.7702D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011941397 RMS 0.001734049 Step number 13 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.11D-01 RLast= 7.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00236 0.00240 0.00286 0.00335 0.00515 Eigenvalues --- 0.00840 0.01050 0.01168 0.01248 0.01325 Eigenvalues --- 0.01397 0.01831 0.01835 0.01872 0.01981 Eigenvalues --- 0.02102 0.02177 0.02189 0.02229 0.02267 Eigenvalues --- 0.02320 0.02326 0.02357 0.02384 0.02401 Eigenvalues --- 0.02499 0.02564 0.02582 0.02601 0.02713 Eigenvalues --- 0.02727 0.02854 0.02894 0.02906 0.02914 Eigenvalues --- 0.03184 0.03207 0.03214 0.03594 0.03748 Eigenvalues --- 0.03785 0.04128 0.04231 0.04421 0.04680 Eigenvalues --- 0.04838 0.04904 0.04972 0.05053 0.05184 Eigenvalues --- 0.05253 0.05321 0.05330 0.05350 0.05374 Eigenvalues --- 0.05387 0.05407 0.05449 0.05461 0.05496 Eigenvalues --- 0.05520 0.05538 0.05549 0.05615 0.05753 Eigenvalues --- 0.05809 0.05945 0.06033 0.06154 0.06295 Eigenvalues --- 0.06598 0.07115 0.07174 0.07502 0.07870 Eigenvalues --- 0.08487 0.08526 0.09986 0.10186 0.10293 Eigenvalues --- 0.11159 0.11591 0.11628 0.12949 0.13588 Eigenvalues --- 0.13802 0.13812 0.13901 0.14046 0.14290 Eigenvalues --- 0.14435 0.14733 0.15088 0.15351 0.15524 Eigenvalues --- 0.15635 0.15941 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16020 0.16030 0.16056 0.16291 Eigenvalues --- 0.16418 0.16516 0.16641 0.16929 0.17378 Eigenvalues --- 0.17835 0.18621 0.19378 0.19631 0.20541 Eigenvalues --- 0.21201 0.21478 0.21733 0.21884 0.21911 Eigenvalues --- 0.21996 0.22074 0.22169 0.22948 0.23008 Eigenvalues --- 0.23290 0.23493 0.23575 0.23624 0.24282 Eigenvalues --- 0.24704 0.24965 0.24999 0.25000 0.25001 Eigenvalues --- 0.25004 0.25017 0.25060 0.25099 0.25347 Eigenvalues --- 0.25627 0.25767 0.27336 0.27539 0.27863 Eigenvalues --- 0.28052 0.28224 0.28297 0.33772 0.33926 Eigenvalues --- 0.34022 0.34056 0.34090 0.34098 0.34134 Eigenvalues --- 0.34234 0.34271 0.34284 0.34309 0.34350 Eigenvalues --- 0.34443 0.34492 0.34633 0.35833 0.37054 Eigenvalues --- 0.37211 0.38293 0.38567 0.39088 0.39785 Eigenvalues --- 0.40145 0.40511 0.41416 0.41693 0.42131 Eigenvalues --- 0.43246 0.44041 0.44358 0.48386 0.48474 Eigenvalues --- 0.48827 0.49444 0.49959 0.50358 0.50597 Eigenvalues --- 0.50965 0.51201 0.51453 0.51702 0.51878 Eigenvalues --- 0.53087 0.53349 0.54411 0.55266 0.55514 Eigenvalues --- 0.55803 0.56753 0.57473 0.58587 0.58747 Eigenvalues --- 0.60848 0.61113 0.61138 0.62131 0.64721 Eigenvalues --- 0.66689 0.71525 0.76701 0.76813 0.76953 Eigenvalues --- 0.78482 0.91430 0.92855 0.94079 0.94737 Eigenvalues --- 0.95729 0.97613 0.99254 0.99487 0.99577 Eigenvalues --- 1.00047 1.00986 1.012041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.598 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86879 0.13121 Cosine: 0.985 > 0.970 Length: 1.015 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.15148056 RMS(Int)= 0.00328510 Iteration 2 RMS(Cart)= 0.00926460 RMS(Int)= 0.00005365 Iteration 3 RMS(Cart)= 0.00003189 RMS(Int)= 0.00004996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004996 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05017 0.00212 -0.00092 0.00857 0.00765 2.05782 R2 2.03958 0.00163 -0.00062 0.00613 0.00552 2.04509 R3 2.04213 0.00365 -0.00113 0.01213 0.01101 2.05313 R4 2.03581 0.00332 -0.00100 0.01083 0.00982 2.04563 R5 2.03552 0.00406 -0.00141 0.01334 0.01193 2.04745 R6 2.08838 0.00003 0.00001 0.00024 0.00025 2.08863 R7 2.09010 0.00000 -0.00018 0.00024 0.00006 2.09016 R8 2.07231 0.00043 -0.00093 0.00683 0.00590 2.07821 R9 2.07134 0.00070 -0.00067 0.00340 0.00273 2.07407 R10 2.07269 0.00008 0.00010 -0.00073 -0.00063 2.07206 R11 2.06710 -0.00022 -0.00051 0.00100 0.00049 2.06759 R12 2.07072 0.00017 -0.00018 0.00096 0.00077 2.07150 R13 2.07712 0.00014 -0.00017 0.00090 0.00073 2.07785 R14 2.07146 0.00046 -0.00008 0.00132 0.00124 2.07269 R15 2.08967 -0.00046 0.00013 -0.00133 -0.00120 2.08847 R16 2.07205 0.00001 0.00007 -0.00082 -0.00075 2.07130 R17 2.06847 0.00024 -0.00001 -0.00018 -0.00019 2.06828 R18 2.06973 0.00025 -0.00017 0.00063 0.00045 2.07018 R19 2.06576 -0.00008 0.00003 -0.00112 -0.00109 2.06467 R20 1.89885 0.00304 -0.00079 0.00803 0.00724 1.90608 R21 1.89811 0.00305 -0.00078 0.00801 0.00722 1.90534 R22 1.90017 0.00321 -0.00086 0.00870 0.00785 1.90801 R23 1.89732 0.00303 -0.00073 0.00760 0.00687 1.90419 R24 1.84550 0.00067 -0.00130 0.01061 0.00931 1.85481 R25 1.84576 -0.00045 0.00133 -0.00366 -0.00233 1.84343 R26 1.83023 0.00057 -0.00054 0.00313 0.00259 1.83282 R27 2.52721 -0.00038 -0.00004 0.00022 0.00018 2.52739 R28 2.53791 -0.00034 0.00016 -0.00164 -0.00146 2.53645 R29 2.47503 -0.00077 0.00047 -0.00391 -0.00345 2.47158 R30 2.62008 0.00138 -0.00068 0.00525 0.00455 2.62463 R31 2.63887 -0.00005 0.00006 -0.00100 -0.00093 2.63793 R32 2.66702 -0.00007 -0.00005 -0.00018 -0.00023 2.66679 R33 2.61368 0.00187 -0.00063 0.00647 0.00586 2.61953 R34 2.52868 -0.00063 -0.00004 -0.00046 -0.00051 2.52818 R35 2.61456 0.00125 -0.00076 0.00628 0.00551 2.62007 R36 2.54385 -0.00032 -0.00003 0.00026 0.00024 2.54409 R37 2.55352 0.00157 -0.00059 0.00466 0.00406 2.55759 R38 2.52970 -0.00003 0.00018 -0.00147 -0.00129 2.52841 R39 2.85253 0.00142 -0.00043 0.00520 0.00477 2.85729 R40 2.65208 0.00207 -0.00059 0.00788 0.00729 2.65937 R41 2.55472 -0.00048 -0.00016 -0.00092 -0.00108 2.55364 R42 2.60458 -0.00018 -0.00030 0.00197 0.00167 2.60625 R43 2.78820 0.00505 -0.00127 0.01698 0.01571 2.80391 R44 2.86771 0.00103 -0.00025 0.00281 0.00256 2.87026 R45 2.58000 0.00626 -0.00138 0.01446 0.01308 2.59308 R46 2.33345 -0.00042 0.00026 -0.00295 -0.00269 2.33076 R47 2.93764 -0.00547 -0.00105 -0.00672 -0.00773 2.92991 R48 2.92220 0.00170 -0.00026 0.00742 0.00719 2.92938 R49 2.66524 0.00142 0.00070 -0.00193 -0.00124 2.66401 R50 2.97201 -0.00219 0.00160 -0.00762 -0.00602 2.96599 R51 2.93377 -0.00173 0.00181 -0.00728 -0.00543 2.92834 R52 2.65759 -0.00249 0.00141 -0.00891 -0.00749 2.65009 R53 2.90365 -0.00112 -0.00009 -0.00370 -0.00380 2.89985 R54 2.69238 -0.00108 -0.00106 0.00946 0.00840 2.70078 R55 2.91415 0.00131 -0.00186 0.00785 0.00596 2.92011 R56 2.68588 0.00260 0.00120 0.00096 0.00216 2.68804 R57 2.86916 0.00019 0.00022 -0.00118 -0.00096 2.86820 R58 2.71418 0.00078 0.00023 -0.00025 -0.00004 2.71413 R59 2.85410 -0.00054 0.00017 -0.00349 -0.00332 2.85078 R60 2.70522 -0.00034 0.00099 -0.00324 -0.00227 2.70295 R61 2.71654 -0.00021 -0.00021 -0.00016 -0.00037 2.71617 R62 2.68800 -0.00074 0.00119 -0.00698 -0.00582 2.68218 R63 2.74428 0.00088 -0.00070 0.00430 0.00359 2.74788 R64 2.67798 -0.00069 -0.00014 -0.00240 -0.00253 2.67545 R65 2.71756 0.00363 -0.00063 0.01402 0.01338 2.73094 R66 2.72139 0.00414 -0.00023 0.01298 0.01275 2.73415 R67 3.01255 0.00640 -0.00016 0.01443 0.01427 3.02682 R68 1.82548 0.00537 -0.00097 0.01196 0.01099 1.83647 R69 3.01506 0.00729 -0.00018 0.01490 0.01471 3.02978 R70 1.82553 0.00558 -0.00103 0.01245 0.01142 1.83695 R71 2.99735 0.00805 -0.00027 0.01529 0.01502 3.01237 R72 1.82584 0.00565 -0.00080 0.01135 0.01054 1.83639 R73 3.03188 0.00654 0.00006 0.01466 0.01472 3.04660 R74 1.82462 0.00567 -0.00096 0.01235 0.01139 1.83601 R75 2.80403 0.00539 -0.00046 0.00720 0.00674 2.81077 R76 2.77613 0.00222 -0.00033 0.00372 0.00339 2.77952 R77 2.78748 0.00209 -0.00016 0.00297 0.00281 2.79028 R78 3.01087 0.00372 -0.00009 0.01021 0.01012 3.02099 R79 3.00654 0.00804 -0.00065 0.01646 0.01581 3.02236 R80 3.00600 0.00589 -0.00014 0.01251 0.01236 3.01836 R81 3.11486 0.00178 0.00088 0.01100 0.01189 3.12675 R82 3.05116 0.00837 -0.00044 0.01964 0.01919 3.07035 A1 2.02467 -0.00060 0.00014 -0.00244 -0.00227 2.02240 A2 2.01234 -0.00040 0.00024 -0.00212 -0.00184 2.01050 A3 2.24611 0.00101 -0.00055 0.00466 0.00414 2.25025 A4 2.17941 0.00023 -0.00089 0.00451 0.00342 2.18283 A5 2.12024 -0.00053 0.00113 -0.00781 -0.00687 2.11338 A6 1.98326 0.00029 -0.00020 0.00223 0.00154 1.98481 A7 2.02236 -0.00020 0.00030 -0.00184 -0.00153 2.02084 A8 1.94240 0.00059 -0.00019 0.00219 0.00186 1.94426 A9 2.31842 -0.00039 -0.00011 -0.00038 -0.00043 2.31799 A10 2.21408 0.00059 -0.00051 0.00387 0.00339 2.21747 A11 1.83230 -0.00057 0.00015 -0.00160 -0.00160 1.83070 A12 2.23678 -0.00002 0.00035 -0.00220 -0.00177 2.23502 A13 2.07449 -0.00005 -0.00017 0.00094 0.00075 2.07524 A14 2.13363 -0.00001 0.00012 -0.00061 -0.00048 2.13316 A15 2.07506 0.00006 0.00005 -0.00033 -0.00027 2.07478 A16 2.06471 -0.00020 0.00034 -0.00249 -0.00215 2.06256 A17 2.06430 -0.00006 0.00002 -0.00081 -0.00079 2.06351 A18 2.15405 0.00026 -0.00036 0.00330 0.00294 2.15699 A19 2.14200 0.00087 -0.00098 0.00989 0.00890 2.15091 A20 2.00495 -0.00058 0.00100 -0.00949 -0.00849 1.99646 A21 2.13586 -0.00030 -0.00004 -0.00038 -0.00042 2.13544 A22 2.07501 -0.00079 0.00051 -0.00587 -0.00537 2.06964 A23 2.04122 0.00045 -0.00069 0.00491 0.00422 2.04544 A24 2.16692 0.00034 0.00018 0.00094 0.00113 2.16805 A25 2.02067 -0.00077 0.00039 -0.00577 -0.00538 2.01529 A26 2.12026 0.00043 -0.00055 0.00376 0.00320 2.12346 A27 2.14221 0.00034 0.00014 0.00207 0.00221 2.14443 A28 2.02631 -0.00086 0.00077 -0.00616 -0.00539 2.02092 A29 2.15574 -0.00084 -0.00052 0.00041 -0.00012 2.15562 A30 2.10113 0.00170 -0.00025 0.00576 0.00550 2.10663 A31 1.82982 -0.00009 0.00006 0.00049 0.00054 1.83036 A32 1.91285 0.00007 -0.00047 0.00057 0.00011 1.91296 A33 1.93196 0.00024 0.00017 0.00134 0.00152 1.93347 A34 1.92111 0.00034 -0.00019 0.00355 0.00335 1.92446 A35 1.93941 0.00004 -0.00012 -0.00051 -0.00063 1.93878 A36 1.92652 -0.00057 0.00051 -0.00505 -0.00455 1.92197 A37 1.93983 -0.00075 -0.00117 -0.00861 -0.00979 1.93005 A38 1.95167 -0.00012 0.00198 -0.00194 -0.00006 1.95162 A39 1.92064 0.00104 -0.00029 0.01748 0.01723 1.93788 A40 1.77992 -0.00050 0.00053 -0.01038 -0.00990 1.77002 A41 1.97384 -0.00237 -0.00197 0.00283 0.00084 1.97468 A42 1.89407 0.00266 0.00105 -0.00152 -0.00050 1.89357 A43 1.92796 -0.00142 0.00341 -0.02622 -0.02288 1.90508 A44 1.91196 -0.00040 -0.00009 0.00019 0.00008 1.91204 A45 1.86888 0.00166 -0.00643 0.03123 0.02482 1.89370 A46 1.78829 0.00192 -0.00150 0.00787 0.00652 1.79482 A47 1.97280 -0.00076 -0.00019 -0.00158 -0.00172 1.97108 A48 1.99377 -0.00114 0.00533 -0.01453 -0.00933 1.98445 A49 1.91154 0.00132 0.00026 0.00985 0.01011 1.92164 A50 1.90841 -0.00045 -0.00068 0.01563 0.01491 1.92332 A51 1.89960 0.00161 0.00073 0.00357 0.00430 1.90389 A52 1.78954 0.00138 -0.00034 -0.00024 -0.00082 1.78873 A53 2.05440 -0.00692 -0.00267 -0.02366 -0.02635 2.02805 A54 1.89445 0.00333 0.00273 -0.00283 -0.00024 1.89421 A55 1.93443 0.00041 -0.00082 0.00442 0.00360 1.93803 A56 1.91577 0.00111 -0.00219 0.01550 0.01326 1.92903 A57 1.94961 -0.00120 0.00149 -0.01579 -0.01430 1.93532 A58 1.81136 -0.00188 0.00138 -0.01294 -0.01147 1.79989 A59 1.93610 0.00047 0.00054 0.00380 0.00434 1.94044 A60 1.91162 0.00112 -0.00050 0.00584 0.00538 1.91700 A61 1.89894 -0.00071 0.00074 -0.01342 -0.01271 1.88622 A62 1.91375 0.00028 -0.00005 0.00498 0.00495 1.91870 A63 1.91049 0.00020 0.00042 -0.00151 -0.00108 1.90941 A64 1.95294 0.00097 -0.00165 0.01433 0.01272 1.96567 A65 1.88219 -0.00036 -0.00060 0.00055 -0.00011 1.88208 A66 1.90499 -0.00039 0.00116 -0.00525 -0.00410 1.90089 A67 1.91568 -0.00084 0.00042 -0.01205 -0.01162 1.90406 A68 1.91266 -0.00026 0.00059 -0.00538 -0.00471 1.90795 A69 1.93320 0.00039 0.00050 -0.00402 -0.00360 1.92961 A70 1.97305 0.00130 -0.00110 0.01117 0.00995 1.98300 A71 1.81750 -0.00015 0.00103 -0.00009 0.00095 1.81845 A72 1.91022 -0.00042 -0.00144 0.01063 0.00915 1.91937 A73 1.91285 0.00003 0.00011 -0.00044 -0.00032 1.91253 A74 1.85759 0.00020 -0.00041 0.00279 0.00235 1.85994 A75 1.95567 -0.00004 -0.00101 0.01305 0.01208 1.96775 A76 2.02302 -0.00048 0.00045 -0.00486 -0.00435 2.01868 A77 1.80947 -0.00029 -0.00024 -0.00810 -0.00847 1.80100 A78 1.90766 0.00058 0.00104 -0.00169 -0.00068 1.90698 A79 1.88452 -0.00040 0.00047 0.00003 0.00055 1.88507 A80 1.93268 0.00059 0.00006 0.00297 0.00305 1.93573 A81 1.90895 0.00010 -0.00034 0.00522 0.00486 1.91381 A82 1.99945 -0.00039 0.00069 -0.00484 -0.00423 1.99523 A83 1.83588 0.00104 -0.00247 0.00506 0.00260 1.83848 A84 1.89874 -0.00091 0.00142 -0.00786 -0.00644 1.89230 A85 1.90715 -0.00002 -0.00009 0.00260 0.00249 1.90965 A86 1.91635 0.00017 -0.00046 0.00600 0.00553 1.92188 A87 1.90268 -0.00007 -0.00040 -0.00102 -0.00140 1.90127 A88 1.93353 0.00018 -0.00020 0.00234 0.00213 1.93566 A89 1.90783 -0.00002 -0.00026 -0.00282 -0.00308 1.90475 A90 1.89599 -0.00025 0.00140 -0.00724 -0.00584 1.89015 A91 1.91102 0.00007 -0.00055 0.00466 0.00412 1.91515 A92 1.92029 0.00046 -0.00042 0.01045 0.01003 1.93032 A93 1.90834 0.00010 -0.00018 0.00076 0.00060 1.90894 A94 1.91568 -0.00044 0.00082 -0.00810 -0.00731 1.90837 A95 1.91320 0.00042 -0.00034 -0.00135 -0.00174 1.91146 A96 1.89521 -0.00061 0.00067 -0.00650 -0.00585 1.88936 A97 1.94354 -0.00091 0.00062 -0.00507 -0.00449 1.93906 A98 2.06577 -0.00044 0.00029 -0.00254 -0.00225 2.06352 A99 1.81810 -0.00037 0.00000 -0.00115 -0.00139 1.81671 A100 1.84852 0.00007 0.00012 -0.00085 -0.00094 1.84758 A101 2.24183 -0.00044 0.00010 -0.00052 -0.00034 2.24148 A102 2.19193 0.00037 -0.00030 0.00197 0.00174 2.19367 A103 2.05214 -0.00016 0.00001 -0.00273 -0.00271 2.04942 A104 2.09392 -0.00021 -0.00018 -0.00451 -0.00469 2.08923 A105 2.08525 0.00038 -0.00113 0.00430 0.00314 2.08839 A106 2.10021 0.00010 -0.00022 0.00138 0.00115 2.10135 A107 2.08069 -0.00002 0.00011 -0.00075 -0.00065 2.08004 A108 2.10154 -0.00008 0.00010 -0.00098 -0.00089 2.10066 A109 2.07557 -0.00018 0.00011 -0.00185 -0.00173 2.07384 A110 2.05306 -0.00041 0.00041 -0.00339 -0.00297 2.05009 A111 2.15374 0.00059 -0.00056 0.00529 0.00473 2.15848 A112 1.96186 -0.00085 -0.00025 -0.00664 -0.00689 1.95497 A113 1.94318 0.00018 0.00001 -0.00416 -0.00415 1.93902 A114 1.98978 0.00034 0.00020 -0.00865 -0.00845 1.98133 A115 1.90962 0.00072 -0.00029 -0.00564 -0.00593 1.90369 A116 1.90763 -0.00122 0.00030 -0.00731 -0.00718 1.90044 A117 1.85296 -0.00082 -0.00000 -0.01116 -0.01118 1.84178 A118 1.83382 0.00403 -0.00005 0.02064 0.02059 1.85441 A119 1.85717 -0.00347 -0.00111 -0.01295 -0.01406 1.84311 A120 1.90604 -0.00016 0.00398 -0.01367 -0.00969 1.89635 A121 2.18312 -0.01194 -0.00220 -0.01992 -0.02213 2.16099 A122 2.07749 0.00170 -0.00235 0.00458 0.00223 2.07972 A123 2.10411 0.00153 -0.00090 -0.00259 -0.00349 2.10062 A124 2.19718 0.00340 -0.00493 0.02042 0.01549 2.21268 A125 1.79311 -0.00115 0.00005 -0.00529 -0.00525 1.78786 A126 2.01523 0.00234 -0.00053 0.01414 0.01362 2.02885 A127 1.77865 -0.00004 0.00032 -0.00182 -0.00150 1.77715 A128 2.00987 0.00034 -0.00089 0.00466 0.00374 2.01360 A129 1.80136 -0.00065 -0.00014 -0.00240 -0.00255 1.79882 A130 2.03146 -0.00113 0.00121 -0.01075 -0.00953 2.02193 A131 2.01257 0.00025 0.00042 0.00186 0.00227 2.01483 A132 1.78980 -0.00057 0.00081 -0.00547 -0.00466 1.78513 A133 1.81395 -0.00035 0.00036 -0.00570 -0.00535 1.80859 A134 2.05414 0.00128 -0.00077 0.00827 0.00750 2.06164 A135 2.00981 -0.00060 -0.00041 0.00005 -0.00036 2.00944 A136 1.74555 -0.00020 -0.00029 -0.00107 -0.00137 1.74418 A137 1.99748 0.00103 -0.00118 0.00949 0.00831 2.00578 A138 1.85140 0.00015 0.00163 -0.00932 -0.00770 1.84370 A139 1.71400 -0.00090 -0.00018 -0.00145 -0.00165 1.71235 A140 2.03290 0.00035 -0.00116 0.00745 0.00629 2.03919 A141 2.04962 0.00037 0.00053 -0.00352 -0.00299 2.04663 A142 1.77767 -0.00138 0.00080 -0.00588 -0.00510 1.77257 D1 -3.12850 -0.00048 0.00384 -0.00813 -0.00428 -3.13278 D2 -0.00019 0.00036 -0.00231 0.00138 -0.00092 -0.00111 D3 3.12988 0.00046 -0.00362 0.00619 0.00259 3.13246 D4 0.00149 -0.00037 0.00250 -0.00326 -0.00075 0.00073 D5 -3.10684 0.00004 -0.00002 -0.00151 -0.00134 -3.10818 D6 0.01005 -0.00022 0.00358 -0.05068 -0.04709 -0.03705 D7 3.09967 0.00002 -0.00036 0.00569 0.00544 3.10511 D8 0.00244 -0.00009 0.00138 -0.00903 -0.00754 -0.00510 D9 -0.01815 0.00026 -0.00383 0.05280 0.04901 0.03085 D10 -3.11539 0.00015 -0.00209 0.03808 0.03602 -3.07936 D11 -0.00423 -0.00004 0.00021 0.00141 0.00163 -0.00260 D12 3.13089 0.00009 -0.00101 0.01233 0.01132 -3.14098 D13 3.13542 -0.00008 0.00100 -0.01002 -0.00901 3.12641 D14 -0.01265 0.00005 -0.00022 0.00090 0.00068 -0.01197 D15 0.00519 0.00004 -0.00014 -0.00312 -0.00326 0.00192 D16 -3.13541 -0.00002 0.00037 -0.00546 -0.00509 -3.14050 D17 -3.13393 0.00009 -0.00115 0.01139 0.01024 -3.12370 D18 0.00865 0.00003 -0.00064 0.00906 0.00841 0.01706 D19 0.00195 0.00010 -0.00201 0.02981 0.02782 0.02978 D20 3.14116 0.00005 -0.00104 0.01579 0.01476 -3.12726 D21 0.00170 -0.00014 0.00087 -0.00046 0.00039 0.00209 D22 -3.13194 -0.00030 0.00238 -0.01389 -0.01151 3.13974 D23 0.01757 -0.00018 0.00226 -0.02980 -0.02748 -0.00991 D24 3.11644 -0.00010 0.00060 -0.01571 -0.01502 3.10142 D25 -3.13061 -0.00004 0.00101 -0.01866 -0.01763 3.13494 D26 -0.03174 0.00004 -0.00065 -0.00456 -0.00517 -0.03691 D27 -0.00403 0.00013 -0.00104 0.00395 0.00291 -0.00112 D28 3.13661 0.00019 -0.00153 0.00620 0.00467 3.14128 D29 -3.10463 -0.00019 0.00176 -0.01451 -0.01276 -3.11739 D30 -0.00449 -0.00034 0.00176 -0.02405 -0.02229 -0.02678 D31 0.03795 -0.00025 0.00227 -0.01685 -0.01458 0.02337 D32 3.13810 -0.00040 0.00227 -0.02639 -0.02411 3.11398 D33 -0.00663 0.00001 -0.00012 0.00009 -0.00004 -0.00666 D34 -3.11755 -0.00000 0.00051 -0.00039 0.00011 -3.11743 D35 3.11803 0.00002 -0.00031 0.00018 -0.00015 3.11788 D36 0.00711 0.00001 0.00032 -0.00031 -0.00000 0.00711 D37 -0.93608 -0.00003 0.00041 0.00274 0.00314 -0.93294 D38 1.06768 0.00009 0.00011 0.00564 0.00575 1.07342 D39 -3.06834 -0.00001 0.00017 0.00399 0.00415 -3.06419 D40 2.22244 -0.00004 0.00060 0.00267 0.00327 2.22572 D41 -2.05698 0.00008 0.00030 0.00557 0.00587 -2.05111 D42 0.09019 -0.00002 0.00036 0.00393 0.00428 0.09446 D43 3.04772 0.00000 -0.00098 -0.00038 -0.00135 3.04637 D44 0.24817 -0.00010 0.00318 0.00813 0.01127 0.25943 D45 -0.12231 0.00004 -0.00161 0.00038 -0.00122 -0.12353 D46 -2.92187 -0.00007 0.00256 0.00888 0.01140 -2.91047 D47 -0.04781 0.00017 -0.00265 0.01325 0.01059 -0.03722 D48 3.10374 0.00009 -0.00119 0.00670 0.00551 3.10925 D49 3.10331 0.00021 -0.00319 0.01620 0.01301 3.11632 D50 -0.02833 0.00012 -0.00173 0.00965 0.00793 -0.02039 D51 -2.99854 -0.00005 0.00183 -0.00226 -0.00042 -2.99896 D52 -0.19723 -0.00006 -0.00211 -0.01249 -0.01461 -0.21184 D53 0.13369 -0.00009 0.00236 -0.00522 -0.00285 0.13084 D54 2.93501 -0.00010 -0.00157 -0.01545 -0.01705 2.91796 D55 3.12072 0.00013 -0.00217 -0.01298 -0.01516 3.10555 D56 -0.01974 0.00003 -0.00182 -0.02004 -0.02185 -0.04159 D57 -0.03097 0.00022 -0.00366 -0.00633 -0.01001 -0.04098 D58 3.11175 0.00011 -0.00331 -0.01339 -0.01670 3.09506 D59 -2.20083 0.00004 0.00043 -0.00663 -0.00619 -2.20702 D60 2.05661 -0.00001 0.00033 -0.00774 -0.00740 2.04920 D61 -0.07986 -0.00008 0.00031 -0.00841 -0.00809 -0.08795 D62 0.95142 -0.00004 0.00200 -0.01360 -0.01160 0.93982 D63 -1.07432 -0.00010 0.00189 -0.01471 -0.01282 -1.08715 D64 3.07240 -0.00017 0.00187 -0.01538 -0.01351 3.05889 D65 3.11937 0.00010 -0.00098 0.00201 0.00102 3.12039 D66 0.02153 0.00004 -0.00024 0.00058 0.00034 0.02187 D67 -0.02332 0.00020 -0.00133 0.00882 0.00750 -0.01582 D68 -3.12116 0.00014 -0.00058 0.00740 0.00683 -3.11433 D69 -0.55783 0.00057 -0.00538 0.01553 0.01013 -0.54770 D70 -2.58293 -0.00017 -0.00454 -0.00633 -0.01088 -2.59381 D71 1.62338 -0.00157 -0.00626 0.01030 0.00395 1.62732 D72 1.52452 -0.00020 -0.00331 0.00347 0.00023 1.52474 D73 -0.50059 -0.00094 -0.00248 -0.01839 -0.02078 -0.52137 D74 -2.57747 -0.00234 -0.00419 -0.00176 -0.00596 -2.58342 D75 -2.72834 0.00157 -0.00266 -0.00308 -0.00570 -2.73405 D76 1.52973 0.00083 -0.00182 -0.02494 -0.02671 1.50303 D77 -0.54714 -0.00057 -0.00353 -0.00832 -0.01188 -0.55902 D78 -1.96560 -0.00152 0.00369 -0.02599 -0.02228 -1.98788 D79 0.15166 -0.00103 0.00306 -0.01962 -0.01659 0.13507 D80 2.24689 -0.00116 0.00311 -0.01709 -0.01399 2.23290 D81 2.24363 -0.00030 0.00383 -0.00905 -0.00522 2.23841 D82 -1.92230 0.00019 0.00320 -0.00268 0.00048 -1.92183 D83 0.17293 0.00006 0.00326 -0.00015 0.00307 0.17600 D84 0.15619 0.00151 0.00535 -0.00636 -0.00100 0.15520 D85 2.27345 0.00200 0.00472 0.00001 0.00470 2.27815 D86 -1.91450 0.00187 0.00477 0.00254 0.00729 -1.90721 D87 -0.64107 -0.00153 -0.02509 -0.10032 -0.12541 -0.76649 D88 1.53988 -0.00347 -0.02827 -0.09600 -0.12424 1.41564 D89 -2.78178 -0.00377 -0.02807 -0.10798 -0.13607 -2.91786 D90 0.08876 0.00038 -0.01496 0.01277 -0.00217 0.08658 D91 -1.96670 -0.00005 -0.01278 -0.00026 -0.01298 -1.97968 D92 2.26509 -0.00053 -0.01323 -0.00168 -0.01491 2.25018 D93 2.12431 0.00031 -0.01438 0.00576 -0.00856 2.11574 D94 0.06885 -0.00012 -0.01220 -0.00727 -0.01937 0.04948 D95 -1.98255 -0.00060 -0.01265 -0.00869 -0.02130 -2.00385 D96 -2.00481 -0.00023 -0.00898 -0.00761 -0.01657 -2.02139 D97 2.22291 -0.00067 -0.00680 -0.02065 -0.02738 2.19553 D98 0.17152 -0.00114 -0.00725 -0.02207 -0.02931 0.14221 D99 -2.64782 -0.00083 0.01362 -0.03962 -0.02595 -2.67377 D100 -0.50663 -0.00088 0.01392 -0.04763 -0.03369 -0.54032 D101 1.56512 -0.00080 0.01226 -0.02906 -0.01673 1.54839 D102 1.58836 -0.00002 0.01052 -0.01371 -0.00312 1.58524 D103 -2.55364 -0.00007 0.01082 -0.02171 -0.01086 -2.56450 D104 -0.48189 0.00001 0.00916 -0.00315 0.00610 -0.47579 D105 -0.55159 0.00024 0.00880 -0.00909 -0.00025 -0.55184 D106 1.58960 0.00020 0.00911 -0.01709 -0.00799 1.58161 D107 -2.62183 0.00027 0.00745 0.00147 0.00897 -2.61286 D108 -2.38991 -0.00081 -0.01562 -0.13930 -0.15483 -2.54474 D109 -0.26280 -0.00191 -0.01584 -0.15157 -0.16751 -0.43030 D110 1.77312 -0.00076 -0.01413 -0.15266 -0.16677 1.60634 D111 2.83711 0.00008 0.00191 0.00537 0.00731 2.84442 D112 0.73484 0.00013 0.00204 0.00545 0.00751 0.74235 D113 -1.35539 -0.00012 0.00066 0.01593 0.01658 -1.33880 D114 -1.41872 0.00208 0.00175 0.02305 0.02486 -1.39385 D115 2.76220 0.00214 0.00188 0.02312 0.02506 2.78727 D116 0.67197 0.00189 0.00050 0.03360 0.03414 0.70611 D117 0.76711 -0.00354 -0.00019 -0.00624 -0.00644 0.76066 D118 -1.33516 -0.00349 -0.00005 -0.00617 -0.00624 -1.34140 D119 2.85779 -0.00374 -0.00144 0.00431 0.00283 2.86063 D120 1.25094 0.00018 -0.00090 0.03181 0.03095 1.28188 D121 -0.93616 0.00240 0.00019 0.03377 0.03396 -0.90220 D122 -2.95668 0.00247 0.00031 0.05100 0.05128 -2.90541 D123 2.54883 -0.00008 0.01412 0.00157 0.01570 2.56453 D124 0.38667 -0.00028 0.01318 0.00106 0.01426 0.40093 D125 -1.69738 0.00037 0.01271 0.01012 0.02286 -1.67452 D126 -1.66598 -0.00011 0.01287 0.00705 0.01987 -1.64611 D127 2.45504 -0.00030 0.01194 0.00654 0.01843 2.47347 D128 0.37099 0.00034 0.01147 0.01559 0.02703 0.39802 D129 0.40236 -0.00005 0.01401 0.00727 0.02126 0.42362 D130 -1.75980 -0.00025 0.01307 0.00676 0.01982 -1.73998 D131 2.43933 0.00040 0.01260 0.01581 0.02842 2.46775 D132 0.33614 -0.00045 0.00762 0.09764 0.10529 0.44143 D133 -1.83157 -0.00044 0.00718 0.10065 0.10787 -1.72370 D134 2.46243 0.00093 0.00549 0.11079 0.11619 2.57862 D135 1.03933 -0.00006 -0.00356 0.01212 0.00858 1.04790 D136 -3.13575 0.00015 -0.00409 0.02082 0.01675 -3.11899 D137 -1.03992 0.00008 -0.00364 0.01419 0.01056 -1.02936 D138 -1.06935 0.00002 -0.00337 0.01627 0.01285 -1.05650 D139 1.03876 0.00022 -0.00391 0.02496 0.02103 1.05978 D140 3.13458 0.00015 -0.00346 0.01833 0.01484 -3.13377 D141 3.13199 0.00011 -0.00236 0.01008 0.00774 3.13972 D142 -1.04309 0.00032 -0.00289 0.01878 0.01591 -1.02717 D143 1.05274 0.00025 -0.00244 0.01215 0.00972 1.06246 D144 -1.80389 0.00159 -0.00379 0.03675 0.03296 -1.77093 D145 0.25940 0.00064 -0.00301 0.02017 0.01712 0.27652 D146 2.38462 0.00137 -0.00469 0.03478 0.03006 2.41468 D147 -3.05154 -0.00005 -0.00578 0.05156 0.04579 -3.00575 D148 1.12761 -0.00015 -0.00536 0.04434 0.03901 1.16662 D149 -0.96356 -0.00002 -0.00584 0.05473 0.04888 -0.91468 D150 1.08878 0.00033 -0.00599 0.06328 0.05736 1.14614 D151 -1.01525 0.00023 -0.00556 0.05606 0.05059 -0.96467 D152 -3.10642 0.00035 -0.00605 0.06645 0.06046 -3.04597 D153 -0.92837 0.00001 -0.00571 0.04994 0.04414 -0.88422 D154 -3.03240 -0.00010 -0.00528 0.04271 0.03737 -2.99503 D155 1.15962 0.00003 -0.00577 0.05310 0.04724 1.20685 D156 -1.29981 0.00028 -0.00297 0.02408 0.02115 -1.27866 D157 0.75840 -0.00060 -0.00165 0.00792 0.00633 0.76473 D158 2.87261 0.00063 -0.00309 0.02640 0.02336 2.89598 D159 3.06094 0.00003 0.00470 0.01126 0.01597 3.07692 D160 -0.02819 -0.00008 0.00674 -0.00607 0.00067 -0.02751 D161 -1.09041 -0.00009 0.00483 0.00963 0.01449 -1.07592 D162 2.10364 -0.00020 0.00686 -0.00770 -0.00080 2.10284 D163 0.94560 -0.00035 0.00557 -0.00506 0.00047 0.94607 D164 -2.14353 -0.00047 0.00761 -0.02238 -0.01483 -2.15836 D165 1.47416 -0.00084 0.00101 -0.02986 -0.02884 1.44533 D166 -0.58707 -0.00068 0.00151 -0.03098 -0.02935 -0.61642 D167 -2.75431 -0.00024 0.00056 -0.01955 -0.01893 -2.77324 D168 1.43266 0.00018 -0.00329 -0.00652 -0.00983 1.42283 D169 -1.36042 0.00018 0.00070 0.00356 0.00426 -1.35616 D170 -2.71428 -0.00017 -0.00210 -0.00773 -0.00985 -2.72413 D171 0.77583 -0.00017 0.00189 0.00235 0.00424 0.78006 D172 -0.66577 0.00028 -0.00382 -0.00977 -0.01358 -0.67935 D173 2.82433 0.00028 0.00018 0.00031 0.00051 2.82484 D174 1.30705 0.00009 -0.00685 -0.01056 -0.01747 1.28958 D175 -0.71316 -0.00004 -0.00596 -0.01569 -0.02178 -0.73494 D176 -2.86309 0.00031 -0.00610 -0.00860 -0.01477 -2.87785 D177 1.35649 0.00022 0.00142 0.02817 0.02959 1.38607 D178 -0.72717 0.00030 0.00191 0.02730 0.02922 -0.69796 D179 -2.83889 0.00024 0.00145 0.03057 0.03202 -2.80688 D180 -1.25705 -0.00042 0.00138 -0.03271 -0.03133 -1.28838 D181 0.83799 -0.00001 0.00039 -0.02737 -0.02698 0.81100 D182 2.93070 -0.00067 0.00159 -0.04194 -0.04034 2.89036 D183 2.99158 0.00075 -0.00110 0.00349 0.00239 2.99398 D184 0.78928 -0.00029 0.00032 -0.00733 -0.00702 0.78225 D185 -1.42958 -0.00028 -0.00114 -0.00113 -0.00226 -1.43184 D186 -1.69015 -0.00090 -0.00069 -0.01098 -0.01166 -1.70181 D187 0.51562 0.00143 -0.00187 0.00594 0.00408 0.51970 D188 2.74845 -0.00031 -0.00100 -0.00669 -0.00770 2.74075 D189 -3.11609 0.00066 -0.00020 -0.00060 -0.00080 -3.11689 D190 0.91225 -0.00071 -0.00013 -0.00823 -0.00835 0.90389 D191 -0.89960 -0.00022 -0.00018 -0.00374 -0.00393 -0.90353 D192 0.30660 -0.00015 -0.00585 -0.04951 -0.05535 0.25125 D193 -1.95960 -0.00151 -0.00476 -0.05884 -0.06359 -2.02319 D194 2.49232 0.00022 -0.00592 -0.04998 -0.05591 2.43642 D195 2.96730 0.00179 -0.00826 0.02359 0.01532 2.98262 D196 -1.46029 0.00036 -0.00814 0.01670 0.00855 -1.45174 D197 0.75898 -0.00047 -0.00860 0.01364 0.00506 0.76404 D198 2.99266 0.00081 -0.00413 -0.01427 -0.01841 2.97424 D199 0.76392 0.00007 -0.00483 -0.01784 -0.02267 0.74125 D200 -1.42575 0.00024 -0.00364 -0.02197 -0.02560 -1.45136 D201 2.05629 0.00210 0.00260 0.07310 0.07569 2.13198 D202 -0.18927 0.00031 0.00369 0.06261 0.06629 -0.12297 D203 -2.44222 0.00070 0.00314 0.06695 0.07011 -2.37211 D204 -1.82297 -0.00050 -0.00338 -0.02760 -0.03098 -1.85395 D205 0.39524 -0.00085 -0.00285 -0.02960 -0.03244 0.36280 D206 2.61488 0.00025 -0.00425 -0.02003 -0.02428 2.59060 D207 2.62403 -0.00022 -0.00411 -0.01085 -0.01495 2.60908 D208 -1.51082 0.00060 -0.00543 -0.00195 -0.00738 -1.51820 D209 0.73156 0.00017 -0.00594 0.00058 -0.00536 0.72620 Item Value Threshold Converged? Maximum Force 0.011941 0.002500 NO RMS Force 0.001734 0.001667 NO Maximum Displacement 0.951802 0.010000 NO RMS Displacement 0.153886 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.366552 3.809117 -2.556452 2 1 0 3.469590 1.753875 1.085684 3 1 0 -8.747591 -0.557623 -3.102246 4 1 0 -6.692223 -0.704445 -1.786409 5 1 0 -8.248545 1.786501 1.204295 6 1 0 -10.252550 1.396454 -2.413305 7 1 0 -10.768989 -0.025352 -1.527723 8 1 0 4.455096 -2.672445 0.516980 9 1 0 -5.134633 -1.111530 2.897677 10 1 0 4.831531 -0.446304 1.269983 11 1 0 -6.981582 0.199606 2.376436 12 1 0 3.879657 -1.862577 -2.182764 13 1 0 -3.489046 0.140596 0.667235 14 1 0 5.921878 0.261597 -1.499860 15 1 0 -5.550191 1.428221 0.019194 16 1 0 2.221315 -2.897818 -0.638070 17 1 0 2.166009 -1.388827 0.319393 18 1 0 -4.295603 -2.763806 1.165261 19 1 0 -2.792125 -2.002775 1.767197 20 1 0 6.451635 7.059703 -0.115791 21 1 0 5.157091 6.315489 0.797167 22 1 0 -12.463289 3.057639 0.138819 23 1 0 -12.011085 2.029950 -1.186005 24 1 0 6.371769 -3.180140 -0.452160 25 1 0 -4.066704 1.435818 2.978760 26 1 0 -6.401586 2.120229 3.195846 27 6 0 7.543292 3.799458 -1.843736 28 6 0 4.256595 2.315773 0.599796 29 6 0 5.525886 3.866982 -0.105575 30 6 0 5.956405 2.713121 -0.762758 31 6 0 6.234838 5.048267 -0.411263 32 6 0 -8.696235 -0.063105 -2.136206 33 6 0 -7.558532 -0.156598 -1.438298 34 6 0 -8.425899 1.233388 0.289689 35 6 0 -9.613658 1.383992 -0.336916 36 6 0 -10.584718 2.276800 0.342414 37 6 0 -9.920867 0.674950 -1.644535 38 6 0 4.852690 -2.004937 -0.261338 39 6 0 -4.808344 -0.213126 2.358209 40 6 0 5.402787 -0.699580 0.368981 41 6 0 -6.067974 0.634335 1.959990 42 6 0 3.729499 -1.453994 -1.176711 43 6 0 -4.218104 -0.619057 0.984119 44 6 0 5.141716 0.336407 -0.732546 45 6 0 -6.078891 0.543200 0.417462 46 6 0 2.341390 -1.808985 -0.675901 47 6 0 -3.556679 -1.974893 0.987195 48 7 0 6.958047 2.613563 -1.644038 49 7 0 7.250003 4.988054 -1.293457 50 7 0 4.447262 3.603695 0.724360 51 7 0 5.118550 1.708183 -0.304027 52 7 0 -7.405554 0.425108 -0.166037 53 7 0 5.928097 6.240146 0.151829 54 7 0 -11.776362 2.469401 -0.310129 55 8 0 9.067994 -1.432772 1.360453 56 8 0 7.231736 -1.373499 3.053625 57 8 0 -0.772188 -0.226134 -2.312539 58 8 0 -2.468639 -4.272994 -1.696301 59 8 0 -10.365902 2.820706 1.427553 60 8 0 7.157054 -3.224684 1.211340 61 8 0 -0.373777 -0.525908 0.231158 62 8 0 -1.450432 -4.091025 0.694470 63 8 0 3.857781 -0.024087 -1.218447 64 8 0 -5.347415 -0.628389 0.106373 65 8 0 5.798075 -2.672791 -1.066050 66 8 0 -3.909782 0.492494 3.171426 67 8 0 -5.922802 1.990947 2.362342 68 8 0 6.797363 -0.688712 0.681426 69 8 0 1.372632 -1.262136 -1.598361 70 8 0 -2.937417 -2.179925 -0.304255 71 8 0 -0.718060 -2.597997 -1.367681 72 15 0 7.525018 -1.822106 1.542575 73 15 0 -0.139849 -1.068298 -1.115880 74 15 0 -1.874495 -3.353812 -0.512553 75 1 0 9.431871 -1.767743 0.523902 76 1 0 7.295862 -2.129189 3.661691 77 1 0 -0.619593 -0.620623 -3.187434 78 1 0 -2.665893 -5.156544 -1.343621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869168 0.0176660 0.0159667 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6938.3103618368 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61376249 A.U. after 13 cycles Convg = 0.3459D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008357036 RMS 0.000900387 Step number 14 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.51D-01 RLast= 5.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00237 0.00240 0.00276 0.00331 0.00487 Eigenvalues --- 0.00854 0.01059 0.01166 0.01240 0.01339 Eigenvalues --- 0.01398 0.01826 0.01835 0.01866 0.01981 Eigenvalues --- 0.02102 0.02182 0.02203 0.02229 0.02268 Eigenvalues --- 0.02320 0.02324 0.02363 0.02383 0.02403 Eigenvalues --- 0.02494 0.02555 0.02573 0.02605 0.02719 Eigenvalues --- 0.02804 0.02869 0.02900 0.02917 0.03093 Eigenvalues --- 0.03156 0.03205 0.03214 0.03566 0.03767 Eigenvalues --- 0.03785 0.04080 0.04222 0.04374 0.04731 Eigenvalues --- 0.04784 0.04938 0.04969 0.05077 0.05169 Eigenvalues --- 0.05309 0.05318 0.05363 0.05383 0.05409 Eigenvalues --- 0.05415 0.05446 0.05463 0.05495 0.05512 Eigenvalues --- 0.05521 0.05551 0.05604 0.05715 0.05729 Eigenvalues --- 0.05813 0.05949 0.06015 0.06081 0.06314 Eigenvalues --- 0.06725 0.07124 0.07227 0.07556 0.07925 Eigenvalues --- 0.08461 0.08514 0.09948 0.10167 0.10292 Eigenvalues --- 0.11127 0.11568 0.11619 0.12940 0.13529 Eigenvalues --- 0.13731 0.13782 0.13841 0.14029 0.14295 Eigenvalues --- 0.14401 0.14710 0.15029 0.15200 0.15472 Eigenvalues --- 0.15814 0.15930 0.15982 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16020 0.16024 0.16068 0.16295 Eigenvalues --- 0.16498 0.16586 0.16655 0.16931 0.17265 Eigenvalues --- 0.17857 0.18686 0.19423 0.20089 0.20434 Eigenvalues --- 0.21202 0.21446 0.21697 0.21860 0.21884 Eigenvalues --- 0.21966 0.22079 0.22251 0.22709 0.22958 Eigenvalues --- 0.23264 0.23490 0.23529 0.23611 0.24267 Eigenvalues --- 0.24818 0.24983 0.24996 0.25000 0.25000 Eigenvalues --- 0.25011 0.25018 0.25072 0.25119 0.25401 Eigenvalues --- 0.25581 0.25761 0.27329 0.27543 0.27910 Eigenvalues --- 0.28043 0.28222 0.28327 0.33770 0.33932 Eigenvalues --- 0.34048 0.34059 0.34090 0.34097 0.34233 Eigenvalues --- 0.34241 0.34280 0.34293 0.34345 0.34365 Eigenvalues --- 0.34460 0.34491 0.34633 0.36860 0.37072 Eigenvalues --- 0.37642 0.38252 0.39033 0.39549 0.39795 Eigenvalues --- 0.40149 0.40506 0.41281 0.41709 0.43209 Eigenvalues --- 0.43672 0.44048 0.44507 0.48383 0.48448 Eigenvalues --- 0.48712 0.49444 0.49828 0.50363 0.50597 Eigenvalues --- 0.50961 0.51188 0.51465 0.51714 0.51881 Eigenvalues --- 0.53083 0.53350 0.54020 0.55171 0.55491 Eigenvalues --- 0.55762 0.56719 0.57493 0.58550 0.60846 Eigenvalues --- 0.61110 0.61132 0.61796 0.62171 0.64607 Eigenvalues --- 0.65859 0.71552 0.76701 0.76816 0.76957 Eigenvalues --- 0.78423 0.91938 0.92428 0.94037 0.94795 Eigenvalues --- 0.95673 0.97611 0.99250 0.99479 0.99585 Eigenvalues --- 1.00032 1.00936 1.010601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89763 0.07093 0.21136 -0.31130 0.13137 Cosine: 0.886 > 0.670 Length: 1.142 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.10114281 RMS(Int)= 0.00181698 Iteration 2 RMS(Cart)= 0.00516425 RMS(Int)= 0.00010931 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00010928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05782 -0.00053 -0.00093 0.00126 0.00033 2.05815 R2 2.04509 -0.00036 -0.00069 0.00093 0.00024 2.04534 R3 2.05313 -0.00029 -0.00145 0.00282 0.00137 2.05450 R4 2.04563 -0.00047 -0.00129 0.00227 0.00099 2.04662 R5 2.04745 -0.00016 -0.00153 0.00329 0.00176 2.04921 R6 2.08863 -0.00018 -0.00002 -0.00045 -0.00047 2.08816 R7 2.09016 -0.00021 0.00007 -0.00055 -0.00048 2.08968 R8 2.07821 -0.00095 -0.00035 -0.00045 -0.00080 2.07741 R9 2.07407 -0.00061 -0.00040 -0.00091 -0.00131 2.07276 R10 2.07206 -0.00018 -0.00002 -0.00042 -0.00043 2.07163 R11 2.06759 -0.00041 -0.00007 -0.00092 -0.00099 2.06660 R12 2.07150 -0.00000 -0.00007 0.00029 0.00022 2.07172 R13 2.07785 0.00020 -0.00003 0.00085 0.00083 2.07868 R14 2.07269 -0.00004 -0.00020 0.00060 0.00040 2.07310 R15 2.08847 0.00003 0.00016 -0.00052 -0.00036 2.08811 R16 2.07130 -0.00006 0.00010 -0.00048 -0.00038 2.07092 R17 2.06828 0.00014 -0.00004 0.00043 0.00039 2.06868 R18 2.07018 -0.00029 -0.00012 -0.00049 -0.00061 2.06957 R19 2.06467 0.00016 0.00014 -0.00013 0.00001 2.06468 R20 1.90608 -0.00049 -0.00094 0.00147 0.00054 1.90662 R21 1.90534 -0.00048 -0.00094 0.00147 0.00053 1.90587 R22 1.90801 -0.00050 -0.00102 0.00165 0.00064 1.90865 R23 1.90419 -0.00044 -0.00092 0.00144 0.00051 1.90471 R24 1.85481 -0.00190 -0.00022 -0.00048 -0.00070 1.85411 R25 1.84343 0.00022 0.00007 -0.00022 -0.00015 1.84328 R26 1.83282 -0.00082 -0.00024 -0.00034 -0.00058 1.83224 R27 2.52739 -0.00008 0.00004 -0.00002 0.00005 2.52744 R28 2.53645 0.00008 0.00015 -0.00035 -0.00015 2.53630 R29 2.47158 0.00056 0.00034 -0.00017 0.00015 2.47173 R30 2.62463 -0.00037 -0.00049 0.00082 0.00031 2.62494 R31 2.63793 0.00017 0.00008 -0.00004 0.00003 2.63796 R32 2.66679 -0.00015 0.00005 -0.00038 -0.00036 2.66643 R33 2.61953 -0.00032 -0.00073 0.00151 0.00078 2.62031 R34 2.52818 -0.00017 0.00014 -0.00042 -0.00030 2.52788 R35 2.62007 -0.00076 -0.00057 0.00052 -0.00003 2.62004 R36 2.54409 -0.00012 0.00001 -0.00010 -0.00007 2.54402 R37 2.55759 -0.00060 -0.00047 0.00043 -0.00004 2.55755 R38 2.52841 0.00016 0.00010 -0.00017 -0.00007 2.52834 R39 2.85729 -0.00024 -0.00072 0.00088 0.00016 2.85745 R40 2.65937 0.00017 -0.00090 0.00230 0.00140 2.66077 R41 2.55364 0.00007 0.00028 -0.00038 -0.00010 2.55354 R42 2.60625 -0.00081 -0.00000 -0.00081 -0.00081 2.60544 R43 2.80391 0.00045 -0.00226 0.00537 0.00311 2.80701 R44 2.87026 -0.00011 -0.00037 0.00057 0.00020 2.87046 R45 2.59308 0.00012 -0.00164 0.00434 0.00270 2.59578 R46 2.33076 -0.00098 0.00031 -0.00178 -0.00147 2.32929 R47 2.92991 0.00285 0.00210 0.00113 0.00321 2.93312 R48 2.92938 -0.00017 -0.00108 0.00425 0.00325 2.93263 R49 2.66401 -0.00323 -0.00099 -0.00385 -0.00485 2.65916 R50 2.96599 0.00093 0.00111 -0.00147 -0.00052 2.96547 R51 2.92834 0.00023 0.00038 -0.00382 -0.00347 2.92486 R52 2.65009 0.00052 0.00055 -0.00058 -0.00003 2.65006 R53 2.89985 0.00078 0.00054 -0.00169 -0.00123 2.89861 R54 2.70078 0.00430 -0.00018 0.00563 0.00545 2.70622 R55 2.92011 -0.00102 -0.00073 0.00117 0.00040 2.92051 R56 2.68804 0.00149 -0.00044 0.00429 0.00385 2.69189 R57 2.86820 -0.00045 -0.00009 -0.00131 -0.00140 2.86680 R58 2.71413 -0.00051 0.00006 0.00039 0.00051 2.71464 R59 2.85078 -0.00016 0.00041 -0.00174 -0.00132 2.84946 R60 2.70295 0.00089 0.00007 0.00078 0.00099 2.70394 R61 2.71617 0.00020 0.00015 -0.00036 -0.00021 2.71596 R62 2.68218 0.00033 0.00068 -0.00187 -0.00124 2.68094 R63 2.74788 -0.00004 -0.00038 0.00043 0.00005 2.74793 R64 2.67545 -0.00000 0.00069 -0.00025 0.00056 2.67601 R65 2.73094 -0.00001 -0.00201 0.00386 0.00185 2.73280 R66 2.73415 0.00123 -0.00197 0.00546 0.00350 2.73764 R67 3.02682 0.00058 -0.00286 0.00443 0.00157 3.02839 R68 1.83647 0.00022 -0.00152 0.00345 0.00193 1.83840 R69 3.02978 0.00148 -0.00303 0.00518 0.00215 3.03192 R70 1.83695 0.00015 -0.00156 0.00355 0.00199 1.83894 R71 3.01237 0.00249 -0.00279 0.00632 0.00353 3.01590 R72 1.83639 0.00038 -0.00156 0.00365 0.00209 1.83848 R73 3.04660 0.00067 -0.00300 0.00435 0.00135 3.04795 R74 1.83601 0.00007 -0.00160 0.00359 0.00199 1.83800 R75 2.81077 0.00126 -0.00055 0.00306 0.00251 2.81327 R76 2.77952 0.00014 -0.00035 0.00141 0.00105 2.78057 R77 2.79028 -0.00029 -0.00035 0.00078 0.00043 2.79072 R78 3.02099 0.00263 -0.00201 0.00258 0.00056 3.02155 R79 3.02236 0.00145 -0.00284 0.00581 0.00296 3.02532 R80 3.01836 0.00106 -0.00268 0.00379 0.00111 3.01947 R81 3.12675 -0.00328 -0.00238 -0.00011 -0.00249 3.12425 R82 3.07035 0.00189 -0.00295 0.00783 0.00488 3.07523 A1 2.02240 -0.00003 0.00035 -0.00066 -0.00044 2.02196 A2 2.01050 0.00013 0.00019 0.00038 0.00044 2.01094 A3 2.25025 -0.00010 -0.00055 0.00052 -0.00012 2.25013 A4 2.18283 -0.00013 -0.00029 0.00157 0.00108 2.18390 A5 2.11338 0.00013 0.00069 -0.00047 0.00000 2.11338 A6 1.98481 0.00013 -0.00021 0.00183 0.00098 1.98579 A7 2.02084 0.00028 0.00012 0.00042 0.00054 2.02137 A8 1.94426 -0.00002 -0.00032 0.00085 0.00033 1.94459 A9 2.31799 -0.00026 0.00021 -0.00111 -0.00077 2.31722 A10 2.21747 -0.00036 -0.00035 -0.00028 -0.00060 2.21687 A11 1.83070 0.00021 0.00027 0.00020 0.00029 1.83099 A12 2.23502 0.00015 0.00007 0.00009 0.00030 2.23532 A13 2.07524 -0.00012 -0.00005 -0.00013 -0.00022 2.07503 A14 2.13316 0.00011 0.00005 0.00020 0.00026 2.13342 A15 2.07478 0.00002 0.00000 -0.00006 -0.00005 2.07474 A16 2.06256 0.00012 0.00025 -0.00010 0.00015 2.06272 A17 2.06351 0.00001 0.00016 -0.00028 -0.00012 2.06340 A18 2.15699 -0.00013 -0.00041 0.00037 -0.00005 2.15694 A19 2.15091 -0.00034 -0.00111 0.00089 -0.00022 2.15068 A20 1.99646 0.00040 0.00093 -0.00066 0.00027 1.99674 A21 2.13544 -0.00006 0.00018 -0.00023 -0.00005 2.13539 A22 2.06964 0.00020 0.00093 -0.00075 0.00018 2.06982 A23 2.04544 -0.00022 -0.00057 0.00087 0.00030 2.04574 A24 2.16805 0.00002 -0.00036 -0.00010 -0.00046 2.16759 A25 2.01529 0.00054 0.00073 0.00019 0.00092 2.01621 A26 2.12346 0.00002 -0.00027 0.00107 0.00080 2.12425 A27 2.14443 -0.00056 -0.00046 -0.00126 -0.00172 2.14271 A28 2.02092 -0.00018 0.00072 -0.00205 -0.00133 2.01958 A29 2.15562 0.00007 0.00036 0.00008 0.00044 2.15606 A30 2.10663 0.00011 -0.00108 0.00199 0.00091 2.10754 A31 1.83036 0.00007 -0.00014 0.00110 0.00096 1.83132 A32 1.91296 -0.00010 0.00020 -0.00124 -0.00103 1.91193 A33 1.93347 0.00006 -0.00031 0.00094 0.00062 1.93409 A34 1.92446 -0.00013 -0.00054 0.00009 -0.00044 1.92402 A35 1.93878 0.00006 0.00014 0.00032 0.00045 1.93923 A36 1.92197 0.00004 0.00060 -0.00113 -0.00052 1.92145 A37 1.93005 -0.00054 0.00202 -0.00408 -0.00215 1.92790 A38 1.95162 -0.00016 0.00028 -0.00232 -0.00200 1.94962 A39 1.93788 0.00059 -0.00092 0.00300 0.00197 1.93984 A40 1.77002 0.00127 0.00009 -0.00127 -0.00108 1.76894 A41 1.97468 0.00062 0.00270 0.00348 0.00607 1.98074 A42 1.89357 -0.00179 -0.00406 0.00081 -0.00320 1.89037 A43 1.90508 0.00096 0.00271 0.00143 0.00437 1.90945 A44 1.91204 0.00041 -0.00058 -0.00030 -0.00069 1.91135 A45 1.89370 -0.00182 -0.00313 -0.01272 -0.01603 1.87768 A46 1.79482 -0.00138 -0.00064 -0.00395 -0.00546 1.78936 A47 1.97108 0.00048 0.00070 0.00342 0.00440 1.97548 A48 1.98445 0.00146 0.00124 0.01259 0.01416 1.99861 A49 1.92164 0.00049 -0.00007 0.00237 0.00233 1.92397 A50 1.92332 -0.00000 -0.00380 -0.00036 -0.00416 1.91916 A51 1.90389 -0.00184 -0.00255 -0.00392 -0.00660 1.89729 A52 1.78873 -0.00210 -0.00242 -0.00407 -0.00652 1.78221 A53 2.02805 0.00367 0.00812 0.00443 0.01257 2.04062 A54 1.89421 -0.00030 0.00021 0.00150 0.00183 1.89604 A55 1.93803 -0.00042 -0.00000 -0.00012 0.00013 1.93816 A56 1.92903 -0.00091 -0.00116 0.00134 0.00043 1.92946 A57 1.93532 0.00108 0.00141 0.00399 0.00530 1.94061 A58 1.79989 0.00163 0.00173 0.00246 0.00333 1.80322 A59 1.94044 -0.00030 0.00111 0.00098 0.00228 1.94272 A60 1.91700 -0.00112 -0.00326 -0.00900 -0.01197 1.90502 A61 1.88622 -0.00007 0.00104 -0.00500 -0.00400 1.88223 A62 1.91870 0.00003 -0.00060 0.00473 0.00415 1.92285 A63 1.90941 0.00021 -0.00009 0.00389 0.00378 1.91319 A64 1.96567 0.00013 -0.00080 0.00184 0.00106 1.96672 A65 1.88208 -0.00051 -0.00045 -0.00281 -0.00322 1.87886 A66 1.90089 0.00020 0.00091 -0.00265 -0.00178 1.89911 A67 1.90406 0.00008 0.00208 -0.00179 0.00025 1.90430 A68 1.90795 -0.00022 0.00014 -0.00383 -0.00380 1.90416 A69 1.92961 -0.00007 0.00059 0.00325 0.00395 1.93356 A70 1.98300 -0.00011 -0.00134 0.00339 0.00237 1.98537 A71 1.81845 0.00027 -0.00091 -0.00376 -0.00507 1.81339 A72 1.91937 0.00007 -0.00060 0.00296 0.00252 1.92189 A73 1.91253 -0.00032 0.00026 -0.00117 -0.00087 1.91165 A74 1.85994 0.00010 -0.00025 0.00166 0.00139 1.86132 A75 1.96775 0.00007 -0.00072 0.00260 0.00192 1.96967 A76 2.01868 0.00016 0.00078 0.00108 0.00190 2.02058 A77 1.80100 0.00109 -0.00005 -0.00345 -0.00365 1.79735 A78 1.90698 -0.00110 -0.00006 -0.00067 -0.00067 1.90631 A79 1.88507 -0.00010 -0.00050 -0.00421 -0.00472 1.88034 A80 1.93573 -0.00008 -0.00064 0.00124 0.00051 1.93623 A81 1.91381 0.00003 -0.00113 -0.00331 -0.00430 1.90952 A82 1.99523 0.00027 0.00021 0.00148 0.00197 1.99720 A83 1.83848 -0.00089 0.00069 0.00341 0.00361 1.84209 A84 1.89230 0.00073 0.00136 0.00126 0.00276 1.89506 A85 1.90965 0.00012 -0.00028 0.00141 0.00114 1.91079 A86 1.92188 -0.00002 -0.00051 0.00077 0.00027 1.92215 A87 1.90127 -0.00028 0.00035 -0.00330 -0.00295 1.89832 A88 1.93566 -0.00016 -0.00061 0.00089 0.00028 1.93594 A89 1.90475 -0.00008 0.00029 0.00014 0.00042 1.90518 A90 1.89015 0.00043 0.00078 -0.00002 0.00076 1.89091 A91 1.91515 0.00009 -0.00043 0.00129 0.00085 1.91600 A92 1.93032 -0.00014 -0.00128 0.00322 0.00194 1.93226 A93 1.90894 -0.00045 -0.00033 -0.00310 -0.00344 1.90550 A94 1.90837 -0.00018 0.00075 -0.00372 -0.00296 1.90541 A95 1.91146 0.00011 0.00050 0.00192 0.00244 1.91390 A96 1.88936 0.00059 0.00081 0.00039 0.00120 1.89056 A97 1.93906 0.00024 0.00054 -0.00019 0.00032 1.93937 A98 2.06352 0.00006 0.00030 -0.00033 0.00000 2.06352 A99 1.81671 -0.00026 0.00023 -0.00055 -0.00072 1.81599 A100 1.84758 0.00003 -0.00003 -0.00025 -0.00056 1.84702 A101 2.24148 -0.00031 0.00010 -0.00145 -0.00125 2.24023 A102 2.19367 0.00027 -0.00022 0.00126 0.00113 2.19480 A103 2.04942 0.00010 0.00034 -0.00053 -0.00018 2.04924 A104 2.08923 0.00049 0.00013 -0.00109 -0.00095 2.08828 A105 2.08839 -0.00058 0.00006 0.00024 0.00033 2.08872 A106 2.10135 -0.00003 -0.00013 0.00010 -0.00004 2.10131 A107 2.08004 0.00002 0.00003 -0.00020 -0.00018 2.07986 A108 2.10066 -0.00000 0.00010 -0.00037 -0.00028 2.10038 A109 2.07384 0.00008 0.00022 -0.00006 0.00016 2.07400 A110 2.05009 0.00010 0.00026 -0.00044 -0.00019 2.04990 A111 2.15848 -0.00018 -0.00046 0.00055 0.00009 2.15857 A112 1.95497 -0.00013 0.00155 -0.00276 -0.00121 1.95376 A113 1.93902 0.00055 0.00105 0.00104 0.00209 1.94111 A114 1.98133 0.00003 0.00139 -0.00195 -0.00056 1.98077 A115 1.90369 0.00061 0.00038 0.00166 0.00204 1.90573 A116 1.90044 0.00037 -0.00010 -0.00408 -0.00423 1.89622 A117 1.84178 0.00047 0.00160 -0.00153 -0.00030 1.84149 A118 1.85441 -0.00255 -0.00614 0.00623 0.00009 1.85450 A119 1.84311 0.00039 0.00213 -0.00202 0.00010 1.84322 A120 1.89635 0.00066 0.00005 -0.00034 -0.00029 1.89605 A121 2.16099 0.00836 0.00970 -0.00063 0.00906 2.17005 A122 2.07972 -0.00032 0.00020 0.00038 0.00057 2.08029 A123 2.10062 0.00042 0.00109 0.00113 0.00222 2.10284 A124 2.21268 -0.00054 -0.00229 0.00495 0.00266 2.21534 A125 1.78786 0.00017 0.00073 -0.00377 -0.00302 1.78484 A126 2.02885 -0.00120 -0.00287 0.00122 -0.00165 2.02721 A127 1.77715 -0.00128 0.00012 -0.00197 -0.00185 1.77531 A128 2.01360 -0.00177 -0.00220 0.00051 -0.00169 2.01191 A129 1.79882 -0.00067 0.00036 0.00188 0.00224 1.80105 A130 2.02193 0.00445 0.00402 0.00148 0.00550 2.02742 A131 2.01483 -0.00013 -0.00037 -0.00059 -0.00097 2.01387 A132 1.78513 0.00004 0.00068 -0.00018 0.00051 1.78564 A133 1.80859 0.00004 0.00058 -0.00163 -0.00104 1.80755 A134 2.06164 0.00023 -0.00122 0.00256 0.00134 2.06298 A135 2.00944 -0.00050 -0.00013 -0.00231 -0.00245 2.00700 A136 1.74418 0.00041 0.00081 0.00222 0.00304 1.74722 A137 2.00578 0.00026 -0.00116 0.00412 0.00297 2.00875 A138 1.84370 0.00046 0.00013 -0.00142 -0.00126 1.84244 A139 1.71235 -0.00028 0.00135 -0.00034 0.00102 1.71337 A140 2.03919 -0.00036 -0.00033 0.00118 0.00085 2.04005 A141 2.04663 -0.00004 -0.00071 -0.00392 -0.00463 2.04200 A142 1.77257 0.00000 0.00115 -0.00018 0.00098 1.77354 D1 -3.13278 -0.00029 0.00082 -0.01543 -0.01462 3.13579 D2 -0.00111 0.00037 -0.00016 0.01574 0.01558 0.01447 D3 3.13246 0.00037 -0.00049 0.01747 0.01697 -3.13375 D4 0.00073 -0.00028 0.00047 -0.01352 -0.01306 -0.01232 D5 -3.10818 0.00016 0.00002 0.00639 0.00632 -3.10187 D6 -0.03705 0.00224 0.00692 0.05387 0.06079 0.02374 D7 3.10511 -0.00024 -0.00097 -0.00594 -0.00694 3.09817 D8 -0.00510 0.00027 0.00196 0.00901 0.01091 0.00581 D9 0.03085 -0.00221 -0.00759 -0.05140 -0.05901 -0.02816 D10 -3.07936 -0.00170 -0.00465 -0.03646 -0.04116 -3.12052 D11 -0.00260 0.00004 -0.00004 0.00016 0.00010 -0.00250 D12 -3.14098 -0.00027 -0.00206 -0.00472 -0.00679 3.13542 D13 3.12641 0.00046 0.00127 0.01164 0.01291 3.13932 D14 -0.01197 0.00015 -0.00074 0.00675 0.00602 -0.00595 D15 0.00192 0.00008 0.00035 0.00311 0.00346 0.00538 D16 -3.14050 0.00022 0.00064 0.00663 0.00727 -3.13323 D17 -3.12370 -0.00045 -0.00133 -0.01148 -0.01280 -3.13649 D18 0.01706 -0.00032 -0.00104 -0.00796 -0.00898 0.00808 D19 0.02978 -0.00144 -0.00368 -0.03658 -0.04025 -0.01047 D20 -3.12726 -0.00092 -0.00206 -0.02248 -0.02453 3.13139 D21 0.00209 -0.00023 -0.00006 -0.00850 -0.00854 -0.00645 D22 3.13974 0.00014 0.00242 -0.00250 -0.00008 3.13965 D23 -0.00991 0.00113 0.00464 0.02437 0.02897 0.01906 D24 3.10142 0.00063 0.00184 0.00989 0.01167 3.11309 D25 3.13494 0.00082 0.00259 0.01942 0.02199 -3.12625 D26 -0.03691 0.00032 -0.00022 0.00494 0.00468 -0.03223 D27 -0.00112 0.00002 -0.00054 0.00261 0.00208 0.00096 D28 3.14128 -0.00011 -0.00082 -0.00080 -0.00161 3.13967 D29 -3.11739 0.00004 0.00199 -0.00214 -0.00015 -3.11753 D30 -0.02678 -0.00016 0.00226 -0.01267 -0.01040 -0.03718 D31 0.02337 0.00017 0.00228 0.00138 0.00367 0.02704 D32 3.11398 -0.00003 0.00256 -0.00915 -0.00659 3.10740 D33 -0.00666 0.00005 -0.00004 0.00049 0.00045 -0.00621 D34 -3.11743 0.00001 0.00001 0.00060 0.00061 -3.11683 D35 3.11788 0.00004 -0.00013 -0.00036 -0.00049 3.11739 D36 0.00711 -0.00000 -0.00009 -0.00025 -0.00034 0.00677 D37 -0.93294 0.00004 -0.00055 0.00100 0.00045 -0.93249 D38 1.07342 -0.00001 -0.00090 0.00167 0.00077 1.07419 D39 -3.06419 0.00001 -0.00068 0.00137 0.00069 -3.06350 D40 2.22572 0.00005 -0.00045 0.00184 0.00139 2.22711 D41 -2.05111 0.00000 -0.00080 0.00251 0.00171 -2.04940 D42 0.09446 0.00002 -0.00058 0.00222 0.00163 0.09609 D43 3.04637 -0.00011 0.00042 -0.00280 -0.00239 3.04398 D44 0.25943 -0.00000 -0.00133 0.00130 -0.00001 0.25942 D45 -0.12353 -0.00009 0.00034 -0.00288 -0.00254 -0.12607 D46 -2.91047 0.00002 -0.00140 0.00122 -0.00016 -2.91062 D47 -0.03722 0.00001 -0.00110 0.00192 0.00082 -0.03639 D48 3.10925 0.00004 -0.00078 0.00063 -0.00015 3.10910 D49 3.11632 -0.00014 -0.00128 -0.00037 -0.00165 3.11467 D50 -0.02039 -0.00011 -0.00097 -0.00166 -0.00263 -0.02302 D51 -2.99896 -0.00001 -0.00001 0.00161 0.00159 -2.99737 D52 -0.21184 0.00011 0.00169 -0.00277 -0.00106 -0.21290 D53 0.13084 0.00014 0.00018 0.00386 0.00403 0.13487 D54 2.91796 0.00026 0.00188 -0.00053 0.00138 2.91934 D55 3.10555 0.00010 0.00237 0.00318 0.00556 3.11111 D56 -0.04159 0.00042 0.00373 0.00688 0.01062 -0.03098 D57 -0.04098 0.00007 0.00206 0.00450 0.00655 -0.03443 D58 3.09506 0.00040 0.00342 0.00820 0.01162 3.10667 D59 -2.20702 0.00008 0.00065 0.00032 0.00096 -2.20605 D60 2.04920 -0.00008 0.00093 -0.00181 -0.00089 2.04832 D61 -0.08795 0.00002 0.00110 -0.00137 -0.00027 -0.08822 D62 0.93982 0.00010 0.00098 -0.00108 -0.00010 0.93973 D63 -1.08715 -0.00005 0.00126 -0.00320 -0.00194 -1.08909 D64 3.05889 0.00004 0.00143 -0.00276 -0.00133 3.05756 D65 3.12039 0.00023 0.00034 0.00547 0.00581 3.12620 D66 0.02187 0.00018 -0.00003 0.00404 0.00401 0.02589 D67 -0.01582 -0.00009 -0.00098 0.00188 0.00090 -0.01491 D68 -3.11433 -0.00014 -0.00135 0.00045 -0.00090 -3.11523 D69 -0.54770 -0.00085 -0.01170 -0.00140 -0.01314 -0.56084 D70 -2.59381 0.00004 -0.00609 0.00011 -0.00594 -2.59975 D71 1.62732 -0.00005 -0.00903 -0.00126 -0.01021 1.61711 D72 1.52474 -0.00058 -0.01041 -0.00655 -0.01695 1.50779 D73 -0.52137 0.00031 -0.00480 -0.00503 -0.00976 -0.53113 D74 -2.58342 0.00022 -0.00773 -0.00640 -0.01403 -2.59745 D75 -2.73405 -0.00168 -0.01378 -0.00483 -0.01870 -2.75274 D76 1.50303 -0.00079 -0.00817 -0.00331 -0.01150 1.49152 D77 -0.55902 -0.00088 -0.01110 -0.00468 -0.01577 -0.57480 D78 -1.98788 0.00016 0.00758 -0.01445 -0.00687 -1.99475 D79 0.13507 0.00024 0.00704 -0.01077 -0.00374 0.13133 D80 2.23290 0.00022 0.00737 -0.01482 -0.00746 2.22544 D81 2.23841 0.00014 0.00505 -0.00797 -0.00290 2.23551 D82 -1.92183 0.00022 0.00451 -0.00429 0.00023 -1.92160 D83 0.17600 0.00021 0.00484 -0.00834 -0.00349 0.17251 D84 0.15520 -0.00044 0.00372 -0.01162 -0.00791 0.14729 D85 2.27815 -0.00036 0.00318 -0.00794 -0.00477 2.27337 D86 -1.90721 -0.00037 0.00351 -0.01199 -0.00849 -1.91570 D87 -0.76649 -0.00059 -0.01187 -0.02778 -0.03972 -0.80620 D88 1.41564 -0.00036 -0.00823 -0.02816 -0.03632 1.37932 D89 -2.91786 0.00044 -0.00896 -0.02737 -0.03632 -2.95418 D90 0.08658 -0.00037 0.00915 0.05012 0.05927 0.14585 D91 -1.97968 -0.00002 0.00954 0.04722 0.05682 -1.92287 D92 2.25018 0.00051 0.01185 0.05591 0.06790 2.31808 D93 2.11574 -0.00018 0.00930 0.04842 0.05760 2.17334 D94 0.04948 0.00016 0.00969 0.04551 0.05515 0.10462 D95 -2.00385 0.00070 0.01201 0.05420 0.06623 -1.93762 D96 -2.02139 0.00096 0.01078 0.06302 0.07368 -1.94771 D97 2.19553 0.00131 0.01117 0.06011 0.07123 2.26675 D98 0.14221 0.00184 0.01349 0.06880 0.08231 0.22451 D99 -2.67377 0.00075 -0.00298 -0.03855 -0.04169 -2.71547 D100 -0.54032 0.00045 -0.00221 -0.04249 -0.04478 -0.58511 D101 1.54839 0.00065 -0.00418 -0.03949 -0.04372 1.50467 D102 1.58524 0.00018 -0.00551 -0.03806 -0.04364 1.54160 D103 -2.56450 -0.00012 -0.00474 -0.04199 -0.04673 -2.61123 D104 -0.47579 0.00008 -0.00671 -0.03899 -0.04566 -0.52145 D105 -0.55184 -0.00030 -0.00665 -0.04653 -0.05321 -0.60504 D106 1.58161 -0.00059 -0.00588 -0.05047 -0.05630 1.52531 D107 -2.61286 -0.00040 -0.00785 -0.04747 -0.05523 -2.66809 D108 -2.54474 0.00018 0.01311 -0.05468 -0.04160 -2.58634 D109 -0.43030 0.00043 0.01480 -0.05953 -0.04441 -0.47471 D110 1.60634 -0.00000 0.01538 -0.05348 -0.03839 1.56795 D111 2.84442 -0.00056 0.00680 0.01677 0.02360 2.86802 D112 0.74235 -0.00056 0.00638 0.01474 0.02113 0.76348 D113 -1.33880 -0.00003 0.00606 0.01734 0.02342 -1.31538 D114 -1.39385 -0.00110 0.00388 0.01720 0.02107 -1.37278 D115 2.78727 -0.00110 0.00346 0.01517 0.01860 2.80587 D116 0.70611 -0.00057 0.00314 0.01777 0.02089 0.72700 D117 0.76066 0.00187 0.01212 0.02085 0.03297 0.79364 D118 -1.34140 0.00187 0.01169 0.01882 0.03050 -1.31090 D119 2.86063 0.00239 0.01138 0.02142 0.03279 2.89342 D120 1.28188 -0.00134 -0.01304 0.02404 0.01094 1.29283 D121 -0.90220 -0.00328 -0.01700 0.02073 0.00370 -0.89850 D122 -2.90541 -0.00260 -0.01914 0.02218 0.00313 -2.90228 D123 2.56453 0.00017 -0.00891 -0.03591 -0.04470 2.51983 D124 0.40093 0.00017 -0.00782 -0.03535 -0.04312 0.35781 D125 -1.67452 -0.00029 -0.01009 -0.04000 -0.05008 -1.72460 D126 -1.64611 0.00015 -0.00853 -0.03405 -0.04249 -1.68860 D127 2.47347 0.00015 -0.00744 -0.03349 -0.04091 2.43256 D128 0.39802 -0.00031 -0.00971 -0.03814 -0.04787 0.35015 D129 0.42362 0.00017 -0.00791 -0.03575 -0.04360 0.38002 D130 -1.73998 0.00017 -0.00682 -0.03518 -0.04201 -1.78200 D131 2.46775 -0.00029 -0.00909 -0.03984 -0.04898 2.41878 D132 0.44143 0.00081 0.00671 0.08183 0.08849 0.52992 D133 -1.72370 0.00079 0.00473 0.07838 0.08278 -1.64092 D134 2.57862 -0.00037 0.00397 0.08006 0.08441 2.66303 D135 1.04790 -0.00009 -0.00579 0.04758 0.04179 1.08969 D136 -3.11899 -0.00007 -0.00686 0.05046 0.04359 -3.07540 D137 -1.02936 0.00001 -0.00639 0.05115 0.04476 -0.98460 D138 -1.05650 -0.00012 -0.00617 0.04941 0.04327 -1.01324 D139 1.05978 -0.00010 -0.00725 0.05229 0.04507 1.10485 D140 -3.13377 -0.00002 -0.00677 0.05298 0.04624 -3.08753 D141 3.13972 0.00030 -0.00571 0.05356 0.04783 -3.09563 D142 -1.02717 0.00033 -0.00678 0.05644 0.04963 -0.97754 D143 1.06246 0.00040 -0.00630 0.05713 0.05080 1.11326 D144 -1.77093 0.00003 -0.00376 0.02559 0.02178 -1.74915 D145 0.27652 -0.00022 -0.00282 0.02016 0.01726 0.29378 D146 2.41468 -0.00026 -0.00353 0.01910 0.01552 2.43021 D147 -3.00575 -0.00005 -0.00987 -0.00598 -0.01588 -3.02163 D148 1.16662 0.00005 -0.00901 -0.00721 -0.01624 1.15038 D149 -0.91468 -0.00032 -0.01055 -0.00761 -0.01818 -0.93286 D150 1.14614 0.00008 -0.01173 -0.00318 -0.01503 1.13112 D151 -0.96467 0.00018 -0.01086 -0.00441 -0.01539 -0.98006 D152 -3.04597 -0.00019 -0.01241 -0.00481 -0.01733 -3.06330 D153 -0.88422 -0.00023 -0.00943 -0.00254 -0.01182 -0.89605 D154 -2.99503 -0.00014 -0.00856 -0.00377 -0.01219 -3.00722 D155 1.20685 -0.00051 -0.01010 -0.00417 -0.01413 1.19273 D156 -1.27866 0.00009 -0.00070 0.01869 0.01791 -1.26075 D157 0.76473 0.00030 0.00151 0.01607 0.01727 0.78200 D158 2.89598 0.00037 -0.00086 0.01944 0.01843 2.91440 D159 3.07692 -0.00061 -0.00181 -0.02264 -0.02445 3.05246 D160 -0.02751 -0.00001 0.00165 -0.00490 -0.00324 -0.03076 D161 -1.07592 -0.00084 -0.00115 -0.02219 -0.02329 -1.09920 D162 2.10284 -0.00024 0.00231 -0.00445 -0.00208 2.10076 D163 0.94607 -0.00013 -0.00076 -0.02639 -0.02722 0.91886 D164 -2.15836 0.00047 0.00270 -0.00865 -0.00601 -2.16436 D165 1.44533 -0.00012 -0.00084 -0.02632 -0.02720 1.41812 D166 -0.61642 -0.00043 -0.00078 -0.02412 -0.02491 -0.64133 D167 -2.77324 -0.00068 -0.00163 -0.02306 -0.02471 -2.79796 D168 1.42283 0.00013 -0.00324 -0.00698 -0.01019 1.41264 D169 -1.35616 0.00010 -0.00506 -0.00262 -0.00764 -1.36381 D170 -2.72413 0.00013 -0.00426 -0.01048 -0.01459 -2.73872 D171 0.78006 0.00010 -0.00608 -0.00612 -0.01205 0.76802 D172 -0.67935 -0.00032 -0.00231 -0.00447 -0.00696 -0.68631 D173 2.82484 -0.00035 -0.00413 -0.00010 -0.00442 2.82042 D174 1.28958 -0.00015 0.00437 0.01091 0.01536 1.30494 D175 -0.73494 0.00042 0.00512 0.01558 0.02101 -0.71393 D176 -2.87785 0.00021 0.00373 0.01120 0.01508 -2.86278 D177 1.38607 0.00023 -0.00025 0.02317 0.02292 1.40900 D178 -0.69796 0.00030 -0.00029 0.02333 0.02304 -0.67492 D179 -2.80688 0.00029 -0.00020 0.02218 0.02198 -2.78489 D180 -1.28838 -0.00054 0.00116 -0.03235 -0.03120 -1.31958 D181 0.81100 -0.00065 0.00073 -0.03150 -0.03077 0.78023 D182 2.89036 -0.00046 0.00243 -0.03466 -0.03224 2.85812 D183 2.99398 -0.00050 -0.00142 -0.00029 -0.00171 2.99227 D184 0.78225 0.00241 0.00263 0.00121 0.00385 0.78611 D185 -1.43184 -0.00154 -0.00078 0.00006 -0.00072 -1.43256 D186 -1.70181 0.00046 0.00149 -0.00158 -0.00009 -1.70190 D187 0.51970 -0.00207 -0.00298 -0.00257 -0.00555 0.51415 D188 2.74075 0.00198 0.00102 0.00111 0.00214 2.74289 D189 -3.11689 0.00023 -0.00045 -0.00095 -0.00140 -3.11829 D190 0.90389 -0.00001 0.00084 -0.00372 -0.00288 0.90101 D191 -0.90353 -0.00047 -0.00041 -0.00558 -0.00598 -0.90952 D192 0.25125 -0.00024 -0.00065 -0.03222 -0.03288 0.21837 D193 -2.02319 -0.00034 0.00052 -0.03574 -0.03522 -2.05842 D194 2.43642 -0.00035 -0.00120 -0.03512 -0.03632 2.40010 D195 2.98262 0.00128 -0.00327 0.03261 0.02934 3.01196 D196 -1.45174 0.00088 -0.00233 0.02853 0.02619 -1.42555 D197 0.76404 0.00100 -0.00223 0.03162 0.02940 0.79343 D198 2.97424 0.00031 -0.00141 -0.00497 -0.00637 2.96787 D199 0.74125 0.00029 -0.00065 -0.00580 -0.00645 0.73481 D200 -1.45136 0.00047 -0.00038 -0.00611 -0.00650 -1.45785 D201 2.13198 0.00104 -0.00266 0.04978 0.04712 2.17910 D202 -0.12297 0.00056 -0.00098 0.04450 0.04351 -0.07946 D203 -2.37211 0.00086 -0.00078 0.04897 0.04819 -2.32392 D204 -1.85395 -0.00036 -0.00070 -0.02246 -0.02317 -1.87712 D205 0.36280 -0.00083 -0.00082 -0.02600 -0.02681 0.33599 D206 2.59060 -0.00054 -0.00183 -0.02253 -0.02436 2.56624 D207 2.60908 -0.00005 -0.00222 -0.00859 -0.01083 2.59825 D208 -1.51820 0.00005 -0.00305 -0.00575 -0.00880 -1.52701 D209 0.72620 -0.00046 -0.00303 -0.00699 -0.00999 0.71621 Item Value Threshold Converged? Maximum Force 0.008357 0.002500 NO RMS Force 0.000900 0.001667 YES Maximum Displacement 0.738796 0.010000 NO RMS Displacement 0.102381 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.326012 3.762813 -2.609555 2 1 0 3.384994 1.787664 1.016619 3 1 0 -8.857294 -0.709806 -2.940243 4 1 0 -6.746990 -0.819538 -1.709507 5 1 0 -8.109159 1.905439 1.172036 6 1 0 -10.286587 1.320970 -2.318278 7 1 0 -10.791336 -0.025395 -1.315338 8 1 0 4.419962 -2.670799 0.535820 9 1 0 -5.070354 -0.989937 2.902880 10 1 0 4.752229 -0.425764 1.267908 11 1 0 -6.841490 0.437066 2.391405 12 1 0 3.861388 -1.886319 -2.174514 13 1 0 -3.425791 0.110914 0.587328 14 1 0 5.867437 0.235693 -1.502628 15 1 0 -5.473730 1.392005 -0.110636 16 1 0 2.213339 -2.933269 -0.596961 17 1 0 2.098405 -1.383712 0.289106 18 1 0 -4.254296 -2.748165 1.272048 19 1 0 -2.719536 -1.971822 1.766754 20 1 0 6.432233 7.052000 -0.203833 21 1 0 5.128756 6.326838 0.712643 22 1 0 -12.345437 3.201308 0.206464 23 1 0 -11.978642 2.064296 -1.054710 24 1 0 6.367305 -3.138118 -0.418337 25 1 0 -3.844347 1.485156 2.875194 26 1 0 -6.025510 2.363704 3.042983 27 6 0 7.492453 3.769471 -1.908607 28 6 0 4.181434 2.337729 0.532280 29 6 0 5.478877 3.867468 -0.168122 30 6 0 5.902312 2.703500 -0.811982 31 6 0 6.196509 5.040456 -0.484453 32 6 0 -8.750792 -0.153222 -2.012414 33 6 0 -7.584710 -0.228334 -1.360729 34 6 0 -8.340525 1.295959 0.305484 35 6 0 -9.552504 1.432547 -0.276235 36 6 0 -10.473774 2.393806 0.382307 37 6 0 -9.935658 0.645254 -1.517471 38 6 0 4.817002 -2.005869 -0.244389 39 6 0 -4.705085 -0.131112 2.326603 40 6 0 5.343781 -0.687443 0.382824 41 6 0 -5.919852 0.768319 1.904772 42 6 0 3.692464 -1.474636 -1.172580 43 6 0 -4.158719 -0.618299 0.962885 44 6 0 5.086203 0.327586 -0.737959 45 6 0 -6.006591 0.555493 0.376490 46 6 0 2.305401 -1.844576 -0.682036 47 6 0 -3.515268 -1.980867 1.018114 48 7 0 6.905096 2.587978 -1.689769 49 7 0 7.210454 4.964573 -1.366783 50 7 0 4.406743 3.618216 0.675136 51 7 0 5.062199 1.707737 -0.337688 52 7 0 -7.361222 0.432546 -0.137695 53 7 0 5.902347 6.238780 0.071582 54 7 0 -11.693075 2.563641 -0.227048 55 8 0 9.005369 -1.285403 1.496574 56 8 0 7.107767 -1.314303 3.119207 57 8 0 -0.810719 -0.401590 -2.446808 58 8 0 -2.488363 -4.415824 -1.599988 59 8 0 -10.190888 3.013269 1.409710 60 8 0 7.188632 -3.166573 1.277307 61 8 0 -0.442434 -0.552927 0.115821 62 8 0 -1.429467 -4.126665 0.765975 63 8 0 3.802371 -0.042937 -1.214586 64 8 0 -5.315874 -0.654237 0.122011 65 8 0 5.770193 -2.668740 -1.039465 66 8 0 -3.767596 0.544393 3.121212 67 8 0 -5.662641 2.143832 2.171166 68 8 0 6.732623 -0.643926 0.729310 69 8 0 1.339504 -1.370091 -1.648064 70 8 0 -2.954718 -2.272936 -0.285421 71 8 0 -0.743989 -2.713500 -1.365729 72 15 0 7.475287 -1.746069 1.618312 73 15 0 -0.182745 -1.167737 -1.195527 74 15 0 -1.883338 -3.444991 -0.462932 75 1 0 9.416182 -1.602718 0.673800 76 1 0 7.183439 -2.067386 3.730854 77 1 0 -0.639868 -0.842452 -3.297072 78 1 0 -2.643054 -5.297130 -1.218711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854712 0.0179513 0.0161505 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6945.8478619446 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61491729 A.U. after 13 cycles Convg = 0.2393D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003276726 RMS 0.000376201 Step number 15 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 4.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00217 0.00241 0.00243 0.00337 0.00486 Eigenvalues --- 0.00865 0.01062 0.01145 0.01230 0.01358 Eigenvalues --- 0.01399 0.01827 0.01837 0.01870 0.01981 Eigenvalues --- 0.02103 0.02185 0.02203 0.02229 0.02272 Eigenvalues --- 0.02322 0.02330 0.02342 0.02360 0.02386 Eigenvalues --- 0.02421 0.02536 0.02567 0.02606 0.02719 Eigenvalues --- 0.02831 0.02869 0.02900 0.02916 0.03140 Eigenvalues --- 0.03203 0.03213 0.03493 0.03704 0.03750 Eigenvalues --- 0.03950 0.04112 0.04224 0.04363 0.04601 Eigenvalues --- 0.04782 0.04921 0.05031 0.05082 0.05136 Eigenvalues --- 0.05234 0.05316 0.05349 0.05361 0.05387 Eigenvalues --- 0.05405 0.05428 0.05465 0.05495 0.05511 Eigenvalues --- 0.05521 0.05550 0.05591 0.05706 0.05712 Eigenvalues --- 0.05811 0.05928 0.06026 0.06056 0.06355 Eigenvalues --- 0.06697 0.07126 0.07295 0.07583 0.07923 Eigenvalues --- 0.08484 0.08515 0.09942 0.10133 0.10324 Eigenvalues --- 0.11121 0.11572 0.11633 0.12907 0.13530 Eigenvalues --- 0.13696 0.13781 0.13826 0.14030 0.14257 Eigenvalues --- 0.14395 0.14723 0.15085 0.15314 0.15484 Eigenvalues --- 0.15750 0.15935 0.15976 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16019 0.16026 0.16098 0.16337 Eigenvalues --- 0.16478 0.16560 0.16672 0.16959 0.17256 Eigenvalues --- 0.17844 0.18622 0.19462 0.19985 0.20505 Eigenvalues --- 0.21200 0.21461 0.21688 0.21857 0.21879 Eigenvalues --- 0.21949 0.22072 0.22212 0.22698 0.22948 Eigenvalues --- 0.23251 0.23467 0.23527 0.23613 0.24271 Eigenvalues --- 0.24792 0.24932 0.24990 0.25000 0.25000 Eigenvalues --- 0.25002 0.25017 0.25066 0.25131 0.25379 Eigenvalues --- 0.25585 0.25774 0.27317 0.27561 0.27928 Eigenvalues --- 0.28043 0.28222 0.28308 0.33768 0.33931 Eigenvalues --- 0.34048 0.34059 0.34092 0.34098 0.34220 Eigenvalues --- 0.34234 0.34279 0.34291 0.34334 0.34349 Eigenvalues --- 0.34469 0.34491 0.34630 0.36782 0.37076 Eigenvalues --- 0.37496 0.38215 0.38995 0.39703 0.39842 Eigenvalues --- 0.40155 0.40535 0.41287 0.41681 0.42932 Eigenvalues --- 0.43276 0.44048 0.44498 0.48387 0.48506 Eigenvalues --- 0.49022 0.49464 0.49604 0.50353 0.50598 Eigenvalues --- 0.50963 0.51107 0.51490 0.51710 0.51880 Eigenvalues --- 0.53090 0.53353 0.54195 0.55167 0.55486 Eigenvalues --- 0.55757 0.56671 0.57497 0.58501 0.60780 Eigenvalues --- 0.60877 0.61117 0.61143 0.62259 0.64698 Eigenvalues --- 0.65734 0.71530 0.76701 0.76814 0.76960 Eigenvalues --- 0.78468 0.90922 0.92448 0.94032 0.94740 Eigenvalues --- 0.95733 0.97613 0.99249 0.99469 0.99567 Eigenvalues --- 0.99994 1.00997 1.012411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.488 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08974 -0.11569 -0.00385 0.02980 Cosine: 0.992 > 0.710 Length: 0.990 GDIIS step was calculated using 4 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.16743823 RMS(Int)= 0.00215323 Iteration 2 RMS(Cart)= 0.00601890 RMS(Int)= 0.00004014 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00003989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003989 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05815 -0.00064 -0.00038 -0.00055 -0.00093 2.05722 R2 2.04534 -0.00050 -0.00026 -0.00044 -0.00071 2.04463 R3 2.05450 -0.00077 -0.00042 -0.00005 -0.00047 2.05403 R4 2.04662 -0.00078 -0.00039 -0.00018 -0.00058 2.04604 R5 2.04921 -0.00073 -0.00047 0.00036 -0.00011 2.04910 R6 2.08816 -0.00008 -0.00005 -0.00035 -0.00039 2.08776 R7 2.08968 -0.00007 -0.00009 -0.00026 -0.00034 2.08933 R8 2.07741 -0.00037 -0.00044 -0.00009 -0.00053 2.07688 R9 2.07276 -0.00026 -0.00034 -0.00132 -0.00166 2.07110 R10 2.07163 -0.00011 0.00000 -0.00065 -0.00065 2.07098 R11 2.06660 0.00004 -0.00022 -0.00006 -0.00028 2.06632 R12 2.07172 -0.00009 -0.00004 -0.00004 -0.00008 2.07164 R13 2.07868 0.00017 0.00002 0.00113 0.00115 2.07983 R14 2.07310 -0.00006 -0.00001 0.00012 0.00011 2.07321 R15 2.08811 0.00003 0.00003 -0.00003 0.00000 2.08811 R16 2.07092 0.00004 0.00000 -0.00010 -0.00010 2.07083 R17 2.06868 -0.00014 0.00004 -0.00041 -0.00037 2.06831 R18 2.06957 -0.00019 -0.00011 -0.00088 -0.00098 2.06858 R19 2.06468 0.00003 0.00004 -0.00012 -0.00008 2.06460 R20 1.90662 -0.00074 -0.00032 -0.00027 -0.00059 1.90603 R21 1.90587 -0.00074 -0.00032 -0.00026 -0.00058 1.90529 R22 1.90865 -0.00081 -0.00034 -0.00033 -0.00067 1.90798 R23 1.90471 -0.00072 -0.00030 -0.00028 -0.00058 1.90413 R24 1.85411 -0.00109 -0.00060 0.00012 -0.00048 1.85362 R25 1.84328 0.00037 0.00035 -0.00005 0.00030 1.84358 R26 1.83224 0.00002 -0.00024 0.00031 0.00007 1.83231 R27 2.52744 -0.00004 -0.00001 -0.00011 -0.00012 2.52732 R28 2.53630 0.00009 0.00006 -0.00005 0.00002 2.53631 R29 2.47173 0.00038 0.00021 0.00039 0.00059 2.47232 R30 2.62494 -0.00060 -0.00024 -0.00044 -0.00069 2.62425 R31 2.63796 0.00003 0.00004 -0.00003 0.00001 2.63797 R32 2.66643 -0.00006 -0.00004 -0.00020 -0.00024 2.66619 R33 2.62031 -0.00044 -0.00023 0.00017 -0.00006 2.62025 R34 2.52788 -0.00005 -0.00002 -0.00038 -0.00041 2.52747 R35 2.62004 -0.00074 -0.00032 -0.00080 -0.00111 2.61893 R36 2.54402 -0.00001 -0.00002 -0.00010 -0.00012 2.54390 R37 2.55755 -0.00056 -0.00024 -0.00042 -0.00067 2.55689 R38 2.52834 0.00012 0.00007 -0.00001 0.00006 2.52840 R39 2.85745 -0.00026 -0.00021 -0.00032 -0.00053 2.85692 R40 2.66077 -0.00040 -0.00020 0.00055 0.00035 2.66113 R41 2.55354 0.00006 -0.00002 0.00034 0.00032 2.55386 R42 2.60544 -0.00029 -0.00019 -0.00002 -0.00020 2.60524 R43 2.80701 -0.00046 -0.00042 0.00124 0.00082 2.80783 R44 2.87046 -0.00023 -0.00011 -0.00019 -0.00029 2.87016 R45 2.59578 -0.00094 -0.00041 0.00107 0.00066 2.59644 R46 2.32929 -0.00044 -0.00000 -0.00109 -0.00109 2.32819 R47 2.93312 0.00011 0.00025 0.00482 0.00506 2.93818 R48 2.93263 0.00006 0.00005 0.00115 0.00116 2.93378 R49 2.65916 -0.00151 -0.00024 -0.00753 -0.00778 2.65138 R50 2.96547 -0.00033 0.00047 -0.00282 -0.00242 2.96305 R51 2.92486 -0.00018 0.00024 -0.00312 -0.00290 2.92196 R52 2.65006 0.00072 0.00051 0.00039 0.00090 2.65097 R53 2.89861 0.00044 -0.00003 0.00140 0.00141 2.90002 R54 2.70622 0.00051 0.00003 0.00527 0.00530 2.71152 R55 2.92051 -0.00044 -0.00054 -0.00154 -0.00208 2.91843 R56 2.69189 -0.00002 0.00056 0.00131 0.00188 2.69376 R57 2.86680 -0.00048 -0.00005 -0.00275 -0.00280 2.86400 R58 2.71464 0.00052 0.00010 0.00052 0.00059 2.71523 R59 2.84946 -0.00006 0.00001 -0.00118 -0.00117 2.84829 R60 2.70394 -0.00013 0.00037 -0.00078 -0.00038 2.70355 R61 2.71596 0.00003 -0.00006 -0.00028 -0.00033 2.71562 R62 2.68094 0.00071 0.00031 -0.00009 0.00024 2.68118 R63 2.74793 -0.00031 -0.00025 -0.00074 -0.00099 2.74694 R64 2.67601 0.00067 0.00008 0.00305 0.00322 2.67923 R65 2.73280 -0.00028 -0.00033 0.00108 0.00075 2.73355 R66 2.73764 0.00024 -0.00007 0.00253 0.00246 2.74010 R67 3.02839 0.00029 -0.00027 0.00052 0.00026 3.02865 R68 1.83840 -0.00074 -0.00033 0.00061 0.00028 1.83868 R69 3.03192 0.00082 -0.00023 0.00091 0.00068 3.03261 R70 1.83894 -0.00099 -0.00035 0.00037 0.00002 1.83896 R71 3.01590 0.00120 -0.00013 0.00255 0.00242 3.01831 R72 1.83848 -0.00065 -0.00027 0.00075 0.00048 1.83896 R73 3.04795 -0.00047 -0.00025 -0.00060 -0.00085 3.04710 R74 1.83800 -0.00095 -0.00034 0.00041 0.00007 1.83807 R75 2.81327 -0.00043 -0.00005 0.00192 0.00187 2.81514 R76 2.78057 -0.00005 -0.00007 0.00110 0.00103 2.78161 R77 2.79072 -0.00055 -0.00007 0.00017 0.00010 2.79082 R78 3.02155 0.00006 -0.00023 -0.00091 -0.00115 3.02040 R79 3.02532 0.00034 -0.00029 0.00158 0.00129 3.02661 R80 3.01947 -0.00023 -0.00025 -0.00096 -0.00121 3.01826 R81 3.12425 -0.00328 -0.00033 -0.00452 -0.00485 3.11940 R82 3.07523 0.00119 -0.00016 0.00477 0.00461 3.07984 A1 2.02196 0.00004 0.00005 -0.00027 -0.00027 2.02169 A2 2.01094 0.00008 0.00014 0.00033 0.00042 2.01135 A3 2.25013 -0.00010 -0.00024 0.00030 0.00001 2.25014 A4 2.18390 -0.00001 -0.00019 0.00016 -0.00007 2.18384 A5 2.11338 0.00017 0.00043 -0.00021 0.00019 2.11357 A6 1.98579 -0.00017 0.00000 -0.00018 -0.00031 1.98548 A7 2.02137 0.00018 0.00016 0.00059 0.00074 2.02211 A8 1.94459 -0.00011 -0.00006 0.00002 -0.00011 1.94448 A9 2.31722 -0.00007 -0.00008 -0.00060 -0.00067 2.31655 A10 2.21687 -0.00019 -0.00026 -0.00032 -0.00057 2.21630 A11 1.83099 0.00006 0.00010 -0.00010 -0.00004 1.83095 A12 2.23532 0.00013 0.00015 0.00041 0.00059 2.23591 A13 2.07503 -0.00010 -0.00008 -0.00043 -0.00051 2.07452 A14 2.13342 0.00006 0.00006 0.00032 0.00039 2.13381 A15 2.07474 0.00003 0.00001 0.00011 0.00013 2.07486 A16 2.06272 0.00008 0.00015 0.00030 0.00045 2.06316 A17 2.06340 0.00002 0.00001 0.00008 0.00010 2.06349 A18 2.15694 -0.00009 -0.00016 -0.00038 -0.00055 2.15639 A19 2.15068 -0.00030 -0.00047 -0.00119 -0.00167 2.14902 A20 1.99674 0.00030 0.00047 0.00107 0.00154 1.99828 A21 2.13539 0.00001 -0.00000 0.00012 0.00011 2.13550 A22 2.06982 0.00010 0.00027 0.00108 0.00135 2.07117 A23 2.04574 -0.00009 -0.00024 -0.00003 -0.00027 2.04547 A24 2.16759 -0.00001 -0.00003 -0.00104 -0.00107 2.16651 A25 2.01621 0.00047 0.00031 0.00241 0.00272 2.01893 A26 2.12425 -0.00008 -0.00014 0.00066 0.00052 2.12478 A27 2.14271 -0.00039 -0.00018 -0.00306 -0.00324 2.13947 A28 2.01958 -0.00011 0.00020 -0.00183 -0.00163 2.01795 A29 2.15606 0.00013 -0.00008 0.00126 0.00118 2.15724 A30 2.10754 -0.00002 -0.00012 0.00057 0.00045 2.10799 A31 1.83132 0.00004 0.00009 0.00059 0.00068 1.83200 A32 1.91193 -0.00001 -0.00020 -0.00017 -0.00037 1.91156 A33 1.93409 -0.00006 0.00006 -0.00028 -0.00023 1.93387 A34 1.92402 -0.00009 -0.00017 -0.00056 -0.00073 1.92329 A35 1.93923 0.00002 0.00003 0.00051 0.00054 1.93977 A36 1.92145 0.00009 0.00019 -0.00008 0.00011 1.92155 A37 1.92790 0.00019 -0.00021 0.00325 0.00310 1.93100 A38 1.94962 -0.00008 0.00027 -0.00132 -0.00102 1.94860 A39 1.93984 0.00011 -0.00034 -0.00107 -0.00145 1.93839 A40 1.76894 0.00051 0.00028 0.00330 0.00345 1.77239 A41 1.98074 -0.00069 0.00008 0.00336 0.00348 1.98422 A42 1.89037 -0.00002 -0.00004 -0.00748 -0.00749 1.88288 A43 1.90945 0.00015 0.00176 0.00283 0.00462 1.91407 A44 1.91135 -0.00001 -0.00008 0.00111 0.00114 1.91249 A45 1.87768 -0.00011 -0.00354 -0.00577 -0.00938 1.86829 A46 1.78936 0.00011 -0.00100 -0.00175 -0.00305 1.78631 A47 1.97548 -0.00022 0.00040 -0.00253 -0.00198 1.97349 A48 1.99861 0.00011 0.00272 0.00654 0.00934 2.00794 A49 1.92397 0.00004 0.00001 0.00031 0.00032 1.92429 A50 1.91916 -0.00020 -0.00091 -0.00432 -0.00523 1.91393 A51 1.89729 -0.00005 -0.00054 -0.00509 -0.00567 1.89163 A52 1.78221 -0.00013 -0.00064 -0.00054 -0.00126 1.78095 A53 2.04062 0.00004 0.00121 0.01075 0.01199 2.05260 A54 1.89604 0.00028 0.00079 -0.00160 -0.00080 1.89523 A55 1.93816 -0.00001 -0.00027 0.00356 0.00336 1.94152 A56 1.92946 -0.00004 -0.00080 0.00510 0.00433 1.93379 A57 1.94061 0.00008 0.00118 -0.00009 0.00104 1.94165 A58 1.80322 0.00039 0.00091 0.00177 0.00238 1.80560 A59 1.94272 -0.00024 0.00021 0.00069 0.00097 1.94369 A60 1.90502 -0.00017 -0.00133 -0.01113 -0.01232 1.89270 A61 1.88223 0.00030 0.00014 -0.00065 -0.00050 1.88173 A62 1.92285 -0.00033 0.00023 -0.00131 -0.00110 1.92175 A63 1.91319 -0.00005 0.00046 0.00112 0.00162 1.91481 A64 1.96672 0.00001 -0.00061 0.00199 0.00145 1.96817 A65 1.87886 -0.00024 -0.00042 -0.00085 -0.00140 1.87747 A66 1.89911 0.00031 0.00021 -0.00028 -0.00003 1.89908 A67 1.90430 0.00032 0.00042 0.00478 0.00518 1.90949 A68 1.90416 -0.00012 -0.00008 -0.00254 -0.00265 1.90150 A69 1.93356 -0.00014 0.00056 -0.00017 0.00040 1.93396 A70 1.98537 -0.00017 -0.00029 0.00072 0.00052 1.98589 A71 1.81339 -0.00029 -0.00025 -0.00713 -0.00750 1.80589 A72 1.92189 0.00039 -0.00034 0.00428 0.00403 1.92592 A73 1.91165 -0.00008 -0.00004 -0.00187 -0.00192 1.90973 A74 1.86132 -0.00003 -0.00003 0.00058 0.00055 1.86187 A75 1.96967 -0.00020 -0.00037 -0.00136 -0.00173 1.96794 A76 2.02058 0.00022 0.00039 0.00289 0.00331 2.02389 A77 1.79735 0.00003 -0.00016 -0.00004 -0.00024 1.79711 A78 1.90631 0.00006 0.00019 -0.00030 -0.00008 1.90623 A79 1.88034 0.00020 -0.00033 -0.00145 -0.00177 1.87857 A80 1.93623 -0.00012 -0.00002 0.00100 0.00096 1.93719 A81 1.90952 0.00002 -0.00059 -0.00180 -0.00235 1.90717 A82 1.99720 0.00001 0.00044 0.00045 0.00096 1.99816 A83 1.84209 -0.00056 -0.00031 0.00053 0.00007 1.84216 A84 1.89506 0.00043 0.00074 0.00111 0.00189 1.89695 A85 1.91079 0.00010 0.00002 0.00209 0.00211 1.91290 A86 1.92215 0.00023 -0.00022 0.00271 0.00249 1.92464 A87 1.89832 -0.00008 -0.00032 -0.00069 -0.00101 1.89731 A88 1.93594 -0.00034 -0.00007 -0.00298 -0.00306 1.93289 A89 1.90518 0.00006 0.00006 -0.00014 -0.00009 1.90509 A90 1.89091 0.00004 0.00054 -0.00101 -0.00048 1.89043 A91 1.91600 0.00004 -0.00015 0.00105 0.00089 1.91690 A92 1.93226 0.00003 -0.00018 0.00203 0.00185 1.93410 A93 1.90550 -0.00031 -0.00036 -0.00479 -0.00516 1.90034 A94 1.90541 -0.00009 0.00011 -0.00226 -0.00215 1.90326 A95 1.91390 0.00002 0.00019 0.00273 0.00292 1.91682 A96 1.89056 0.00032 0.00041 0.00128 0.00170 1.89225 A97 1.93937 0.00016 0.00029 -0.00002 0.00027 1.93964 A98 2.06352 0.00005 0.00012 -0.00000 0.00013 2.06365 A99 1.81599 -0.00002 -0.00003 0.00009 -0.00005 1.81595 A100 1.84702 0.00026 0.00000 0.00074 0.00068 1.84770 A101 2.24023 -0.00030 -0.00008 -0.00150 -0.00156 2.23867 A102 2.19480 0.00005 -0.00001 0.00102 0.00102 2.19582 A103 2.04924 0.00008 0.00006 0.00004 0.00009 2.04933 A104 2.08828 0.00013 -0.00000 -0.00260 -0.00261 2.08567 A105 2.08872 -0.00022 -0.00031 0.00094 0.00063 2.08934 A106 2.10131 -0.00004 -0.00008 -0.00037 -0.00050 2.10082 A107 2.07986 0.00001 0.00003 -0.00027 -0.00029 2.07957 A108 2.10038 0.00002 0.00002 -0.00021 -0.00023 2.10014 A109 2.07400 0.00011 0.00008 0.00064 0.00073 2.07473 A110 2.04990 0.00015 0.00015 0.00031 0.00046 2.05036 A111 2.15857 -0.00025 -0.00024 -0.00093 -0.00117 2.15740 A112 1.95376 -0.00011 0.00001 0.00005 0.00006 1.95382 A113 1.94111 -0.00004 0.00030 0.00108 0.00138 1.94249 A114 1.98077 -0.00009 0.00021 -0.00024 -0.00003 1.98074 A115 1.90573 0.00011 0.00027 0.00017 0.00044 1.90617 A116 1.89622 0.00001 -0.00013 -0.00344 -0.00374 1.89247 A117 1.84149 0.00030 0.00026 0.00141 0.00150 1.84298 A118 1.85450 -0.00159 -0.00054 -0.01377 -0.01430 1.84019 A119 1.84322 -0.00000 0.00012 -0.00233 -0.00221 1.84101 A120 1.89605 -0.00046 0.00113 -0.00776 -0.00663 1.88942 A121 2.17005 0.00022 0.00089 0.01249 0.01338 2.18343 A122 2.08029 -0.00047 -0.00054 0.00079 0.00025 2.08054 A123 2.10284 -0.00027 0.00008 0.00142 0.00150 2.10434 A124 2.21534 -0.00080 -0.00128 -0.00102 -0.00231 2.21303 A125 1.78484 0.00054 -0.00012 0.00096 0.00084 1.78568 A126 2.02721 -0.00043 -0.00062 -0.00322 -0.00384 2.02337 A127 1.77531 -0.00025 -0.00005 -0.00150 -0.00156 1.77375 A128 2.01191 -0.00043 -0.00045 -0.00220 -0.00267 2.00925 A129 1.80105 -0.00032 0.00024 0.00130 0.00154 1.80259 A130 2.02742 0.00088 0.00102 0.00476 0.00577 2.03319 A131 2.01387 -0.00009 -0.00005 -0.00082 -0.00088 2.01299 A132 1.78564 -0.00010 0.00035 -0.00071 -0.00036 1.78528 A133 1.80755 0.00023 0.00013 -0.00032 -0.00019 1.80736 A134 2.06298 -0.00006 -0.00025 -0.00002 -0.00027 2.06271 A135 2.00700 -0.00005 -0.00030 -0.00098 -0.00128 2.00572 A136 1.74722 0.00012 0.00024 0.00327 0.00352 1.75074 A137 2.00875 0.00017 -0.00022 0.00243 0.00221 2.01097 A138 1.84244 -0.00026 0.00046 -0.00539 -0.00494 1.83751 A139 1.71337 -0.00011 0.00009 0.00220 0.00230 1.71567 A140 2.04005 -0.00002 -0.00035 0.00272 0.00238 2.04242 A141 2.04200 -0.00019 -0.00022 -0.00582 -0.00604 2.03596 A142 1.77354 0.00041 0.00040 0.00370 0.00411 1.77765 D1 3.13579 0.00064 -0.00033 0.01208 0.01175 -3.13565 D2 0.01447 -0.00053 0.00090 -0.01042 -0.00953 0.00494 D3 -3.13375 -0.00065 0.00064 -0.01153 -0.01089 3.13855 D4 -0.01232 0.00051 -0.00058 0.01085 0.01027 -0.00205 D5 -3.10187 -0.00019 0.00060 -0.00760 -0.00702 -3.10888 D6 0.02374 -0.00096 0.00749 -0.02474 -0.01725 0.00650 D7 3.09817 0.00008 -0.00085 0.00236 0.00151 3.09968 D8 0.00581 -0.00017 0.00149 -0.00327 -0.00179 0.00402 D9 -0.02816 0.00081 -0.00744 0.01873 0.01129 -0.01687 D10 -3.12052 0.00056 -0.00510 0.01309 0.00798 -3.11253 D11 -0.00250 0.00006 0.00001 0.00232 0.00234 -0.00016 D12 3.13542 0.00004 -0.00113 -0.00048 -0.00161 3.13381 D13 3.13932 -0.00026 0.00162 -0.00823 -0.00661 3.13271 D14 -0.00595 -0.00027 0.00047 -0.01104 -0.01057 -0.01651 D15 0.00538 -0.00010 0.00036 -0.00234 -0.00197 0.00341 D16 -3.13323 -0.00018 0.00087 -0.00565 -0.00478 -3.13801 D17 -3.13649 0.00030 -0.00167 0.01105 0.00937 -3.12712 D18 0.00808 0.00022 -0.00117 0.00773 0.00656 0.01465 D19 -0.01047 0.00075 -0.00479 0.02180 0.01701 0.00653 D20 3.13139 0.00036 -0.00282 0.00886 0.00604 3.13743 D21 -0.00645 0.00023 -0.00058 0.00337 0.00279 -0.00365 D22 3.13965 0.00024 0.00083 0.00682 0.00765 -3.13588 D23 0.01906 -0.00028 0.00383 -0.00376 0.00007 0.01913 D24 3.11309 -0.00005 0.00157 0.00160 0.00317 3.11625 D25 -3.12625 -0.00030 0.00266 -0.00661 -0.00395 -3.13020 D26 -0.03223 -0.00007 0.00041 -0.00125 -0.00085 -0.03308 D27 0.00096 -0.00014 -0.00012 -0.00334 -0.00346 -0.00250 D28 3.13967 -0.00006 -0.00061 -0.00014 -0.00075 3.13893 D29 -3.11753 0.00021 0.00072 0.00897 0.00968 -3.10785 D30 -0.03718 -0.00001 0.00005 -0.00703 -0.00698 -0.04416 D31 0.02704 0.00013 0.00122 0.00565 0.00687 0.03392 D32 3.10740 -0.00009 0.00055 -0.01034 -0.00979 3.09761 D33 -0.00621 0.00003 0.00001 0.00064 0.00065 -0.00556 D34 -3.11683 0.00001 0.00017 0.00085 0.00102 -3.11580 D35 3.11739 0.00005 -0.00011 0.00064 0.00053 3.11791 D36 0.00677 0.00003 0.00004 0.00086 0.00090 0.00767 D37 -0.93249 0.00002 0.00005 0.00188 0.00193 -0.93056 D38 1.07419 0.00002 -0.00006 0.00218 0.00212 1.07632 D39 -3.06350 0.00004 -0.00001 0.00239 0.00238 -3.06112 D40 2.22711 -0.00000 0.00018 0.00187 0.00205 2.22915 D41 -2.04940 -0.00000 0.00007 0.00217 0.00224 -2.04716 D42 0.09609 0.00002 0.00012 0.00238 0.00250 0.09859 D43 3.04398 -0.00009 -0.00040 -0.00402 -0.00442 3.03956 D44 0.25942 -0.00002 0.00043 0.00066 0.00108 0.26050 D45 -0.12607 -0.00008 -0.00056 -0.00425 -0.00482 -0.13088 D46 -2.91062 -0.00001 0.00027 0.00042 0.00068 -2.90994 D47 -0.03639 -0.00004 -0.00080 0.00037 -0.00044 -0.03683 D48 3.10910 -0.00002 -0.00043 -0.00022 -0.00065 3.10845 D49 3.11467 -0.00005 -0.00121 -0.00007 -0.00128 3.11340 D50 -0.02302 -0.00003 -0.00083 -0.00065 -0.00148 -0.02450 D51 -2.99737 0.00007 0.00057 0.00368 0.00424 -2.99312 D52 -0.21290 0.00007 -0.00019 -0.00175 -0.00196 -0.21486 D53 0.13487 0.00008 0.00097 0.00411 0.00508 0.13995 D54 2.91934 0.00008 0.00021 -0.00132 -0.00112 2.91821 D55 3.11111 0.00020 0.00040 0.01009 0.01049 3.12160 D56 -0.03098 0.00023 0.00111 0.01316 0.01427 -0.01671 D57 -0.03443 0.00017 0.00002 0.01069 0.01071 -0.02372 D58 3.10667 0.00020 0.00072 0.01376 0.01448 3.12116 D59 -2.20605 -0.00003 0.00035 -0.00207 -0.00172 -2.20778 D60 2.04832 -0.00006 0.00019 -0.00294 -0.00275 2.04556 D61 -0.08822 -0.00002 0.00026 -0.00252 -0.00226 -0.09049 D62 0.93973 -0.00001 0.00075 -0.00271 -0.00196 0.93776 D63 -1.08909 -0.00003 0.00059 -0.00358 -0.00299 -1.09208 D64 3.05756 0.00001 0.00066 -0.00316 -0.00250 3.05506 D65 3.12620 0.00003 0.00027 0.00373 0.00400 3.13020 D66 0.02589 0.00005 0.00030 0.00314 0.00344 0.02933 D67 -0.01491 -0.00000 -0.00041 0.00075 0.00034 -0.01457 D68 -3.11523 0.00002 -0.00039 0.00017 -0.00022 -3.11545 D69 -0.56084 -0.00029 -0.00266 0.01196 0.00930 -0.55154 D70 -2.59975 -0.00001 -0.00128 0.01707 0.01581 -2.58394 D71 1.61711 -0.00029 -0.00244 0.01384 0.01142 1.62852 D72 1.50779 -0.00002 -0.00228 0.01361 0.01132 1.51911 D73 -0.53113 0.00026 -0.00090 0.01872 0.01783 -0.51329 D74 -2.59745 -0.00003 -0.00206 0.01549 0.01344 -2.58401 D75 -2.75274 -0.00006 -0.00213 0.00820 0.00604 -2.74670 D76 1.49152 0.00022 -0.00075 0.01331 0.01256 1.50408 D77 -0.57480 -0.00006 -0.00191 0.01008 0.00816 -0.56664 D78 -1.99475 0.00017 0.00080 -0.02396 -0.02319 -2.01795 D79 0.13133 -0.00003 0.00079 -0.02477 -0.02400 0.10733 D80 2.22544 0.00020 0.00040 -0.02448 -0.02409 2.20135 D81 2.23551 -0.00029 0.00074 -0.02898 -0.02826 2.20724 D82 -1.92160 -0.00050 0.00073 -0.02980 -0.02907 -1.95067 D83 0.17251 -0.00026 0.00035 -0.02951 -0.02916 0.14335 D84 0.14729 0.00025 0.00053 -0.03128 -0.03076 0.11653 D85 2.27337 0.00004 0.00052 -0.03210 -0.03157 2.24181 D86 -1.91570 0.00028 0.00013 -0.03181 -0.03165 -1.94736 D87 -0.80620 -0.00002 -0.00601 -0.07282 -0.07881 -0.88502 D88 1.37932 -0.00022 -0.00646 -0.06670 -0.07310 1.30622 D89 -2.95418 0.00002 -0.00610 -0.06542 -0.07159 -3.02577 D90 0.14585 0.00002 0.00198 0.04712 0.04911 0.19496 D91 -1.92287 -0.00015 0.00253 0.03842 0.04103 -1.88184 D92 2.31808 -0.00006 0.00348 0.05013 0.05367 2.37174 D93 2.17334 0.00013 0.00213 0.04870 0.05082 2.22416 D94 0.10462 -0.00004 0.00268 0.04000 0.04274 0.14736 D95 -1.93762 0.00005 0.00362 0.05171 0.05537 -1.88224 D96 -1.94771 0.00021 0.00500 0.05412 0.05909 -1.88863 D97 2.26675 0.00004 0.00556 0.04542 0.05101 2.31776 D98 0.22451 0.00013 0.00650 0.05713 0.06364 0.28815 D99 -2.71547 0.00006 0.00002 -0.03227 -0.03230 -2.74776 D100 -0.58511 0.00004 0.00002 -0.03153 -0.03154 -0.61664 D101 1.50467 0.00023 -0.00071 -0.03055 -0.03121 1.47346 D102 1.54160 -0.00015 -0.00145 -0.03508 -0.03651 1.50508 D103 -2.61123 -0.00018 -0.00145 -0.03434 -0.03575 -2.64698 D104 -0.52145 0.00002 -0.00218 -0.03337 -0.03543 -0.55688 D105 -0.60504 -0.00002 -0.00277 -0.03443 -0.03720 -0.64225 D106 1.52531 -0.00005 -0.00278 -0.03369 -0.03644 1.48887 D107 -2.66809 0.00015 -0.00350 -0.03271 -0.03612 -2.70421 D108 -2.58634 -0.00058 -0.00326 -0.10826 -0.11153 -2.69787 D109 -0.47471 -0.00061 -0.00324 -0.11027 -0.11340 -0.58811 D110 1.56795 -0.00056 -0.00233 -0.10975 -0.11218 1.45577 D111 2.86802 0.00005 0.00236 0.00266 0.00503 2.87305 D112 0.76348 -0.00000 0.00217 0.00131 0.00348 0.76697 D113 -1.31538 -0.00021 0.00182 0.00017 0.00198 -1.31340 D114 -1.37278 -0.00005 0.00164 0.00089 0.00254 -1.37024 D115 2.80587 -0.00011 0.00145 -0.00045 0.00099 2.80686 D116 0.72700 -0.00031 0.00110 -0.00160 -0.00051 0.72650 D117 0.79364 0.00006 0.00308 0.01232 0.01540 0.80904 D118 -1.31090 0.00001 0.00289 0.01098 0.01385 -1.29705 D119 2.89342 -0.00020 0.00254 0.00983 0.01235 2.90577 D120 1.29283 -0.00009 -0.00003 0.02406 0.02402 1.31684 D121 -0.89850 -0.00014 -0.00051 0.01966 0.01915 -0.87935 D122 -2.90228 -0.00020 -0.00098 0.01497 0.01401 -2.88827 D123 2.51983 -0.00007 -0.00121 -0.03974 -0.04091 2.47892 D124 0.35781 -0.00008 -0.00125 -0.04025 -0.04147 0.31634 D125 -1.72460 -0.00024 -0.00220 -0.04224 -0.04441 -1.76902 D126 -1.68860 0.00012 -0.00141 -0.03216 -0.03354 -1.72215 D127 2.43256 0.00011 -0.00144 -0.03266 -0.03410 2.39846 D128 0.35015 -0.00005 -0.00239 -0.03465 -0.03704 0.31311 D129 0.38002 -0.00003 -0.00128 -0.03553 -0.03681 0.34322 D130 -1.78200 -0.00004 -0.00132 -0.03604 -0.03736 -1.81936 D131 2.41878 -0.00019 -0.00227 -0.03803 -0.04031 2.37847 D132 0.52992 -0.00007 0.00694 0.09780 0.10474 0.63466 D133 -1.64092 0.00006 0.00626 0.09273 0.09887 -1.54205 D134 2.66303 -0.00018 0.00581 0.09662 0.10254 2.76557 D135 1.08969 -0.00001 0.00272 -0.01431 -0.01160 1.07809 D136 -3.07540 0.00004 0.00255 -0.01184 -0.00930 -3.08471 D137 -0.98460 -0.00007 0.00292 -0.01445 -0.01154 -0.99614 D138 -1.01324 -0.00016 0.00278 -0.01391 -0.01116 -1.02440 D139 1.10485 -0.00011 0.00261 -0.01144 -0.00887 1.09599 D140 -3.08753 -0.00022 0.00298 -0.01404 -0.01110 -3.09863 D141 -3.09563 -0.00008 0.00356 -0.01390 -0.01030 -3.10593 D142 -0.97754 -0.00003 0.00339 -0.01143 -0.00801 -0.98554 D143 1.11326 -0.00014 0.00375 -0.01404 -0.01024 1.10302 D144 -1.74915 -0.00003 0.00024 0.03133 0.03156 -1.71758 D145 0.29378 0.00016 0.00042 0.03068 0.03106 0.32484 D146 2.43021 0.00021 -0.00045 0.03242 0.03195 2.46216 D147 -3.02163 0.00007 -0.00393 -0.02341 -0.02734 -3.04897 D148 1.15038 0.00007 -0.00369 -0.02453 -0.02822 1.12216 D149 -0.93286 -0.00009 -0.00423 -0.02727 -0.03150 -0.96435 D150 1.13112 -0.00014 -0.00420 -0.02819 -0.03242 1.09869 D151 -0.98006 -0.00015 -0.00396 -0.02931 -0.03330 -1.01336 D152 -3.06330 -0.00030 -0.00450 -0.03205 -0.03658 -3.09988 D153 -0.89605 0.00007 -0.00350 -0.02254 -0.02601 -0.92205 D154 -3.00722 0.00006 -0.00326 -0.02366 -0.02689 -3.03411 D155 1.19273 -0.00009 -0.00380 -0.02640 -0.03016 1.16256 D156 -1.26075 -0.00007 0.00038 0.01149 0.01187 -1.24889 D157 0.78200 0.00008 0.00101 0.01306 0.01398 0.79598 D158 2.91440 -0.00008 0.00035 0.01196 0.01227 2.92667 D159 3.05246 -0.00013 -0.00154 -0.01418 -0.01572 3.03674 D160 -0.03076 -0.00043 0.00122 -0.02083 -0.01961 -0.05036 D161 -1.09920 -0.00011 -0.00137 -0.01425 -0.01561 -1.11481 D162 2.10076 -0.00041 0.00139 -0.02090 -0.01949 2.08127 D163 0.91886 0.00010 -0.00119 -0.01272 -0.01392 0.90494 D164 -2.16436 -0.00020 0.00157 -0.01937 -0.01780 -2.18217 D165 1.41812 -0.00015 -0.00146 -0.02191 -0.02337 1.39475 D166 -0.64133 0.00002 -0.00113 -0.01901 -0.02011 -0.66144 D167 -2.79796 -0.00028 -0.00160 -0.02223 -0.02382 -2.82178 D168 1.41264 0.00013 -0.00141 -0.00831 -0.00971 1.40293 D169 -1.36381 0.00014 -0.00064 -0.00332 -0.00395 -1.36776 D170 -2.73872 0.00031 -0.00153 -0.00912 -0.01060 -2.74932 D171 0.76802 0.00032 -0.00076 -0.00413 -0.00484 0.76318 D172 -0.68631 -0.00009 -0.00114 -0.00741 -0.00861 -0.69492 D173 2.82042 -0.00008 -0.00037 -0.00242 -0.00285 2.81757 D174 1.30494 -0.00012 0.00028 0.01136 0.01164 1.31658 D175 -0.71393 -0.00006 0.00110 0.01363 0.01478 -0.69915 D176 -2.86278 0.00001 0.00035 0.01218 0.01255 -2.85023 D177 1.40900 0.00019 0.00161 0.03190 0.03352 1.44251 D178 -0.67492 0.00008 0.00174 0.02987 0.03161 -0.64331 D179 -2.78489 0.00044 0.00147 0.03418 0.03566 -2.74924 D180 -1.31958 -0.00059 -0.00167 -0.04905 -0.05072 -1.37030 D181 0.78023 -0.00073 -0.00197 -0.04905 -0.05103 0.72920 D182 2.85812 -0.00064 -0.00148 -0.04945 -0.05093 2.80719 D183 2.99227 0.00004 -0.00047 -0.00109 -0.00155 2.99071 D184 0.78611 0.00045 0.00060 0.00303 0.00362 0.78973 D185 -1.43256 -0.00021 -0.00026 0.00013 -0.00014 -1.43270 D186 -1.70190 0.00017 0.00014 -0.00081 -0.00067 -1.70257 D187 0.51415 -0.00025 -0.00103 -0.00556 -0.00658 0.50756 D188 2.74289 0.00036 0.00016 0.00013 0.00029 2.74317 D189 -3.11829 -0.00014 -0.00015 -0.00406 -0.00421 -3.12250 D190 0.90101 0.00008 -0.00007 -0.00291 -0.00298 0.89803 D191 -0.90952 -0.00008 -0.00048 -0.00609 -0.00657 -0.91609 D192 0.21837 -0.00015 -0.00284 -0.04546 -0.04830 0.17007 D193 -2.05842 -0.00003 -0.00259 -0.04638 -0.04898 -2.10740 D194 2.40010 -0.00037 -0.00315 -0.04983 -0.05298 2.34712 D195 3.01196 0.00097 0.00036 0.03620 0.03656 3.04852 D196 -1.42555 0.00138 0.00028 0.03714 0.03741 -1.38813 D197 0.79343 0.00116 0.00055 0.03848 0.03904 0.83247 D198 2.96787 0.00024 -0.00103 -0.00910 -0.01013 2.95774 D199 0.73481 0.00048 -0.00109 -0.00739 -0.00848 0.72633 D200 -1.45785 0.00049 -0.00074 -0.00870 -0.00944 -1.46729 D201 2.17910 0.00075 0.00286 0.06253 0.06540 2.24450 D202 -0.07946 0.00077 0.00302 0.06188 0.06490 -0.01456 D203 -2.32392 0.00069 0.00322 0.06465 0.06786 -2.25606 D204 -1.87712 -0.00054 -0.00204 -0.03492 -0.03697 -1.91409 D205 0.33599 -0.00051 -0.00221 -0.03685 -0.03906 0.29692 D206 2.56624 -0.00052 -0.00252 -0.03507 -0.03759 2.52866 D207 2.59825 -0.00014 -0.00152 -0.01799 -0.01951 2.57875 D208 -1.52701 -0.00011 -0.00183 -0.01642 -0.01825 -1.54525 D209 0.71621 0.00007 -0.00211 -0.01374 -0.01585 0.70035 Item Value Threshold Converged? Maximum Force 0.003277 0.002500 NO RMS Force 0.000376 0.001667 YES Maximum Displacement 0.808938 0.010000 NO RMS Displacement 0.169156 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.197925 3.754393 -2.632508 2 1 0 3.190681 1.808015 0.915431 3 1 0 -8.871629 -0.684326 -2.802393 4 1 0 -6.723284 -0.847139 -1.648457 5 1 0 -7.862059 2.010359 1.201515 6 1 0 -10.195285 1.416792 -2.185893 7 1 0 -10.712428 0.119901 -1.125459 8 1 0 4.355824 -2.642341 0.645763 9 1 0 -4.948440 -0.990970 2.889992 10 1 0 4.629647 -0.361663 1.299080 11 1 0 -6.618685 0.579907 2.415100 12 1 0 3.878643 -1.966551 -2.116425 13 1 0 -3.288153 0.002808 0.529048 14 1 0 5.769587 0.218257 -1.476389 15 1 0 -5.300361 1.344118 -0.167530 16 1 0 2.206447 -3.040706 -0.590640 17 1 0 2.007216 -1.481518 0.265360 18 1 0 -4.189879 -2.806628 1.319246 19 1 0 -2.607118 -2.068567 1.710945 20 1 0 6.152172 7.090805 -0.425485 21 1 0 4.834741 6.372708 0.474960 22 1 0 -12.086616 3.440269 0.347789 23 1 0 -11.811599 2.240526 -0.877853 24 1 0 6.364483 -3.043462 -0.227091 25 1 0 -3.504127 1.375382 2.771568 26 1 0 -5.545550 2.431670 2.973874 27 6 0 7.348410 3.768131 -1.951876 28 6 0 3.988412 2.357318 0.433188 29 6 0 5.273671 3.888331 -0.287155 30 6 0 5.741338 2.710330 -0.872205 31 6 0 5.976047 5.064316 -0.625288 32 6 0 -8.708052 -0.108404 -1.895194 33 6 0 -7.522217 -0.213468 -1.284523 34 6 0 -8.151864 1.386415 0.363369 35 6 0 -9.378563 1.556250 -0.177710 36 6 0 -10.237886 2.573316 0.481732 37 6 0 -9.840366 0.750326 -1.379399 38 6 0 4.761694 -2.000303 -0.148555 39 6 0 -4.537015 -0.162057 2.302791 40 6 0 5.244680 -0.643285 0.436845 41 6 0 -5.692183 0.811334 1.882495 42 6 0 3.653941 -1.537563 -1.132926 43 6 0 -4.037760 -0.691317 0.938432 44 6 0 4.975640 0.321022 -0.726255 45 6 0 -5.849807 0.549407 0.368688 46 6 0 2.264980 -1.950883 -0.689201 47 6 0 -3.440398 -2.073565 1.004363 48 7 0 6.775317 2.583969 -1.711114 49 7 0 7.020444 4.977176 -1.470169 50 7 0 4.173480 3.649396 0.522216 51 7 0 4.908834 1.715316 -0.384814 52 7 0 -7.227274 0.469109 -0.088636 53 7 0 5.636017 6.276413 -0.129372 54 7 0 -11.475514 2.762519 -0.084205 55 8 0 8.906602 -1.000704 1.668790 56 8 0 6.955759 -1.160498 3.221046 57 8 0 -0.815605 -0.598650 -2.585145 58 8 0 -2.521190 -4.575429 -1.624780 59 8 0 -9.890396 3.222527 1.469491 60 8 0 7.249303 -3.015608 1.405331 61 8 0 -0.518649 -0.672990 -0.009057 62 8 0 -1.410547 -4.272647 0.717276 63 8 0 3.709535 -0.103637 -1.205519 64 8 0 -5.218839 -0.697810 0.131091 65 8 0 5.742779 -2.675270 -0.890474 66 8 0 -3.557718 0.456302 3.094336 67 8 0 -5.316356 2.173848 2.067699 68 8 0 6.625585 -0.534443 0.811172 69 8 0 1.319937 -1.524836 -1.698075 70 8 0 -2.962232 -2.429519 -0.317434 71 8 0 -0.764000 -2.875232 -1.433487 72 15 0 7.411060 -1.572655 1.738425 73 15 0 -0.216872 -1.324061 -1.294246 74 15 0 -1.891579 -3.599618 -0.506119 75 1 0 9.370633 -1.292962 0.865071 76 1 0 7.062661 -1.901699 3.842484 77 1 0 -0.614423 -1.060380 -3.417806 78 1 0 -2.627216 -5.466421 -1.249321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0825028 0.0186154 0.0166157 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6971.0228334812 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61538244 A.U. after 12 cycles Convg = 0.7286D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004691838 RMS 0.000483356 Step number 16 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.11D-01 RLast= 4.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00204 0.00239 0.00259 0.00376 0.00472 Eigenvalues --- 0.00867 0.01037 0.01065 0.01205 0.01308 Eigenvalues --- 0.01399 0.01836 0.01838 0.01945 0.01982 Eigenvalues --- 0.02080 0.02117 0.02196 0.02229 0.02239 Eigenvalues --- 0.02278 0.02323 0.02347 0.02369 0.02403 Eigenvalues --- 0.02430 0.02530 0.02569 0.02608 0.02719 Eigenvalues --- 0.02839 0.02870 0.02906 0.02911 0.03144 Eigenvalues --- 0.03200 0.03213 0.03312 0.03648 0.03737 Eigenvalues --- 0.03931 0.04141 0.04206 0.04359 0.04496 Eigenvalues --- 0.04784 0.04909 0.04992 0.05084 0.05120 Eigenvalues --- 0.05250 0.05312 0.05336 0.05355 0.05381 Eigenvalues --- 0.05412 0.05433 0.05487 0.05499 0.05521 Eigenvalues --- 0.05549 0.05571 0.05660 0.05700 0.05808 Eigenvalues --- 0.05823 0.05951 0.06047 0.06080 0.06391 Eigenvalues --- 0.06686 0.07127 0.07380 0.07597 0.07948 Eigenvalues --- 0.08514 0.08521 0.09942 0.10216 0.10384 Eigenvalues --- 0.11119 0.11582 0.11626 0.12867 0.13535 Eigenvalues --- 0.13705 0.13781 0.13831 0.14089 0.14227 Eigenvalues --- 0.14380 0.14735 0.15048 0.15353 0.15549 Eigenvalues --- 0.15738 0.15962 0.15967 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16019 0.16034 0.16116 0.16456 Eigenvalues --- 0.16523 0.16606 0.16840 0.17072 0.17775 Eigenvalues --- 0.18154 0.18999 0.19895 0.20013 0.20539 Eigenvalues --- 0.21367 0.21523 0.21681 0.21830 0.21896 Eigenvalues --- 0.21937 0.22109 0.22207 0.22703 0.22936 Eigenvalues --- 0.23242 0.23449 0.23528 0.23606 0.24305 Eigenvalues --- 0.24856 0.24938 0.24997 0.25000 0.25001 Eigenvalues --- 0.25014 0.25017 0.25093 0.25281 0.25384 Eigenvalues --- 0.25642 0.25769 0.27361 0.27526 0.27924 Eigenvalues --- 0.28046 0.28235 0.28377 0.33770 0.33932 Eigenvalues --- 0.34050 0.34061 0.34092 0.34100 0.34218 Eigenvalues --- 0.34235 0.34280 0.34293 0.34347 0.34384 Eigenvalues --- 0.34484 0.34492 0.34628 0.36711 0.37069 Eigenvalues --- 0.37542 0.38165 0.38970 0.39756 0.39915 Eigenvalues --- 0.40160 0.40582 0.41317 0.41581 0.43227 Eigenvalues --- 0.43898 0.44064 0.44696 0.48387 0.48526 Eigenvalues --- 0.48960 0.49455 0.50308 0.50347 0.50621 Eigenvalues --- 0.50961 0.51289 0.51530 0.51730 0.51880 Eigenvalues --- 0.53089 0.53355 0.54230 0.55186 0.55500 Eigenvalues --- 0.55763 0.56644 0.57501 0.58525 0.60845 Eigenvalues --- 0.61108 0.61135 0.61785 0.63075 0.64722 Eigenvalues --- 0.66305 0.71497 0.76700 0.76813 0.76940 Eigenvalues --- 0.78351 0.90036 0.92361 0.94012 0.94734 Eigenvalues --- 0.95749 0.97636 0.99249 0.99432 0.99639 Eigenvalues --- 0.99955 1.00966 1.012501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.367 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.91613 0.12774 -0.01672 -0.01754 -0.01117 DIIS coeff's: 0.00156 Cosine: 0.994 > 0.620 Length: 1.010 GDIIS step was calculated using 6 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.10739908 RMS(Int)= 0.00203368 Iteration 2 RMS(Cart)= 0.00514873 RMS(Int)= 0.00001888 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00001858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05722 -0.00031 0.00037 -0.00117 -0.00080 2.05643 R2 2.04463 -0.00027 0.00027 -0.00094 -0.00067 2.04396 R3 2.05403 -0.00059 0.00049 -0.00104 -0.00056 2.05347 R4 2.04604 -0.00054 0.00044 -0.00119 -0.00076 2.04529 R5 2.04910 -0.00061 0.00052 -0.00069 -0.00017 2.04893 R6 2.08776 0.00001 0.00002 -0.00035 -0.00034 2.08743 R7 2.08933 0.00012 0.00002 0.00006 0.00008 2.08942 R8 2.07688 0.00050 0.00023 -0.00029 -0.00006 2.07683 R9 2.07110 -0.00009 0.00021 -0.00131 -0.00110 2.07000 R10 2.07098 0.00004 0.00001 -0.00038 -0.00037 2.07061 R11 2.06632 0.00026 0.00003 0.00048 0.00051 2.06683 R12 2.07164 -0.00004 0.00005 -0.00017 -0.00012 2.07152 R13 2.07983 -0.00014 -0.00003 0.00060 0.00057 2.08040 R14 2.07321 0.00002 0.00005 0.00010 0.00015 2.07336 R15 2.08811 -0.00016 -0.00006 -0.00046 -0.00052 2.08759 R16 2.07083 -0.00005 -0.00003 -0.00017 -0.00021 2.07062 R17 2.06831 -0.00004 0.00004 -0.00026 -0.00021 2.06810 R18 2.06858 0.00007 0.00008 -0.00053 -0.00045 2.06814 R19 2.06460 -0.00012 -0.00002 -0.00017 -0.00019 2.06441 R20 1.90603 -0.00043 0.00033 -0.00083 -0.00049 1.90554 R21 1.90529 -0.00043 0.00033 -0.00080 -0.00047 1.90482 R22 1.90798 -0.00052 0.00037 -0.00098 -0.00062 1.90736 R23 1.90413 -0.00050 0.00032 -0.00089 -0.00057 1.90356 R24 1.85362 0.00065 0.00035 -0.00151 -0.00116 1.85246 R25 1.84358 -0.00024 -0.00019 -0.00062 -0.00082 1.84277 R26 1.83231 0.00055 0.00008 0.00073 0.00081 1.83312 R27 2.52732 0.00004 0.00002 -0.00017 -0.00015 2.52717 R28 2.53631 0.00003 -0.00006 0.00009 0.00003 2.53634 R29 2.47232 0.00015 -0.00017 0.00085 0.00068 2.47301 R30 2.62425 -0.00033 0.00025 -0.00109 -0.00084 2.62341 R31 2.63797 0.00007 -0.00003 0.00025 0.00022 2.63818 R32 2.66619 0.00008 0.00000 -0.00005 -0.00005 2.66615 R33 2.62025 -0.00037 0.00025 -0.00052 -0.00027 2.61998 R34 2.52747 0.00019 0.00001 -0.00010 -0.00009 2.52738 R35 2.61893 -0.00039 0.00030 -0.00168 -0.00138 2.61755 R36 2.54390 0.00012 0.00001 0.00004 0.00005 2.54395 R37 2.55689 -0.00025 0.00021 -0.00076 -0.00055 2.55633 R38 2.52840 0.00004 -0.00006 0.00024 0.00019 2.52858 R39 2.85692 -0.00015 0.00022 -0.00036 -0.00014 2.85678 R40 2.66113 -0.00051 0.00028 -0.00033 -0.00005 2.66107 R41 2.55386 -0.00010 -0.00005 0.00009 0.00004 2.55390 R42 2.60524 0.00015 0.00005 -0.00032 -0.00028 2.60496 R43 2.80783 -0.00068 0.00060 0.00037 0.00097 2.80880 R44 2.87016 -0.00017 0.00012 -0.00044 -0.00032 2.86985 R45 2.59644 -0.00093 0.00053 -0.00025 0.00028 2.59672 R46 2.32819 0.00005 -0.00007 -0.00087 -0.00094 2.32725 R47 2.93818 -0.00073 -0.00044 0.00051 0.00007 2.93826 R48 2.93378 0.00034 0.00027 0.00191 0.00219 2.93598 R49 2.65138 0.00301 0.00037 0.00023 0.00060 2.65198 R50 2.96305 -0.00057 -0.00011 -0.00453 -0.00465 2.95840 R51 2.92196 -0.00007 -0.00019 -0.00277 -0.00296 2.91901 R52 2.65097 0.00135 -0.00038 0.00345 0.00307 2.65404 R53 2.90002 0.00014 -0.00027 0.00144 0.00115 2.90117 R54 2.71152 -0.00176 0.00010 0.00138 0.00148 2.71300 R55 2.91843 0.00054 0.00050 0.00039 0.00087 2.91930 R56 2.69376 -0.00055 -0.00002 0.00019 0.00018 2.69394 R57 2.86400 0.00017 0.00013 -0.00187 -0.00173 2.86227 R58 2.71523 0.00007 -0.00004 0.00130 0.00127 2.71650 R59 2.84829 0.00005 -0.00006 -0.00079 -0.00085 2.84744 R60 2.70355 -0.00041 -0.00006 -0.00102 -0.00106 2.70250 R61 2.71562 -0.00019 0.00002 -0.00034 -0.00031 2.71531 R62 2.68118 0.00006 -0.00032 0.00144 0.00110 2.68229 R63 2.74694 -0.00008 0.00024 -0.00048 -0.00024 2.74670 R64 2.67923 0.00034 -0.00031 0.00333 0.00303 2.68226 R65 2.73355 -0.00019 0.00044 0.00061 0.00105 2.73460 R66 2.74010 -0.00021 0.00032 0.00226 0.00259 2.74268 R67 3.02865 0.00000 0.00047 0.00150 0.00197 3.03062 R68 1.83868 -0.00084 0.00044 -0.00020 0.00024 1.83891 R69 3.03261 0.00057 0.00048 0.00287 0.00335 3.03595 R70 1.83896 -0.00105 0.00048 -0.00069 -0.00021 1.83875 R71 3.01831 0.00022 0.00040 0.00354 0.00394 3.02226 R72 1.83896 -0.00089 0.00041 -0.00006 0.00035 1.83931 R73 3.04710 -0.00080 0.00055 -0.00011 0.00044 3.04755 R74 1.83807 -0.00099 0.00047 -0.00062 -0.00015 1.83792 R75 2.81514 -0.00151 0.00017 -0.00010 0.00007 2.81521 R76 2.78161 0.00013 0.00008 0.00081 0.00088 2.78249 R77 2.79082 -0.00053 0.00010 -0.00055 -0.00045 2.79037 R78 3.02040 -0.00096 0.00043 0.00018 0.00060 3.02101 R79 3.02661 -0.00022 0.00052 0.00219 0.00272 3.02933 R80 3.01826 -0.00082 0.00052 0.00004 0.00057 3.01883 R81 3.11940 -0.00240 0.00057 -0.00673 -0.00616 3.11324 R82 3.07984 0.00145 0.00040 0.00532 0.00571 3.08555 A1 2.02169 0.00009 -0.00007 -0.00013 -0.00021 2.02148 A2 2.01135 0.00001 -0.00008 0.00014 0.00005 2.01141 A3 2.25014 -0.00010 0.00015 -0.00002 0.00013 2.25027 A4 2.18384 0.00006 0.00021 0.00034 0.00055 2.18438 A5 2.11357 0.00008 -0.00029 0.00041 0.00012 2.11368 A6 1.98548 -0.00014 0.00013 -0.00091 -0.00080 1.98468 A7 2.02211 -0.00002 -0.00010 0.00059 0.00049 2.02260 A8 1.94448 -0.00005 0.00009 -0.00008 0.00001 1.94449 A9 2.31655 0.00007 0.00002 -0.00055 -0.00053 2.31602 A10 2.21630 -0.00005 0.00015 -0.00054 -0.00039 2.21591 A11 1.83095 -0.00002 -0.00004 -0.00035 -0.00039 1.83056 A12 2.23591 0.00007 -0.00011 0.00091 0.00080 2.23671 A13 2.07452 -0.00000 0.00007 -0.00048 -0.00041 2.07410 A14 2.13381 0.00000 -0.00004 0.00034 0.00029 2.13410 A15 2.07486 -0.00000 -0.00002 0.00014 0.00012 2.07498 A16 2.06316 0.00002 -0.00012 0.00032 0.00021 2.06337 A17 2.06349 0.00004 -0.00004 0.00016 0.00013 2.06362 A18 2.15639 -0.00006 0.00015 -0.00046 -0.00031 2.15608 A19 2.14902 -0.00013 0.00045 -0.00191 -0.00146 2.14756 A20 1.99828 0.00003 -0.00042 0.00181 0.00139 1.99967 A21 2.13550 0.00010 -0.00002 0.00013 0.00010 2.13561 A22 2.07117 -0.00013 -0.00030 0.00010 -0.00019 2.07097 A23 2.04547 0.00008 0.00020 0.00021 0.00041 2.04588 A24 2.16651 0.00005 0.00009 -0.00032 -0.00023 2.16629 A25 2.01893 0.00003 -0.00037 0.00224 0.00188 2.02081 A26 2.12478 -0.00009 0.00012 0.00005 0.00017 2.12494 A27 2.13947 0.00006 0.00025 -0.00230 -0.00204 2.13743 A28 2.01795 0.00023 -0.00013 -0.00104 -0.00117 2.01678 A29 2.15724 -0.00012 -0.00005 0.00032 0.00027 2.15751 A30 2.10799 -0.00012 0.00018 0.00073 0.00091 2.10890 A31 1.83200 -0.00001 -0.00000 0.00035 0.00035 1.83235 A32 1.91156 0.00005 0.00002 0.00045 0.00047 1.91202 A33 1.93387 -0.00009 0.00008 -0.00075 -0.00068 1.93319 A34 1.92329 -0.00005 0.00015 -0.00096 -0.00081 1.92247 A35 1.93977 0.00003 -0.00003 0.00092 0.00088 1.94065 A36 1.92155 0.00006 -0.00020 0.00001 -0.00019 1.92136 A37 1.93100 0.00010 -0.00054 0.00207 0.00153 1.93253 A38 1.94860 -0.00009 -0.00014 0.00235 0.00222 1.95082 A39 1.93839 0.00012 0.00070 0.00430 0.00500 1.94340 A40 1.77239 -0.00047 -0.00065 -0.00179 -0.00247 1.76993 A41 1.98422 -0.00006 0.00009 -0.00397 -0.00389 1.98033 A42 1.88288 0.00034 0.00044 -0.00359 -0.00316 1.87972 A43 1.91407 -0.00021 -0.00108 0.00199 0.00095 1.91502 A44 1.91249 -0.00022 -0.00011 0.00024 0.00017 1.91266 A45 1.86829 0.00029 0.00125 -0.00446 -0.00324 1.86506 A46 1.78631 0.00040 0.00031 0.00080 0.00098 1.78729 A47 1.97349 0.00005 0.00033 0.00032 0.00069 1.97418 A48 2.00794 -0.00034 -0.00083 0.00150 0.00071 2.00866 A49 1.92429 0.00025 0.00033 0.00393 0.00426 1.92855 A50 1.91393 -0.00017 0.00073 -0.00444 -0.00370 1.91023 A51 1.89163 0.00035 0.00027 -0.00147 -0.00120 1.89042 A52 1.78095 0.00046 -0.00016 -0.00288 -0.00309 1.77786 A53 2.05260 -0.00138 -0.00103 -0.00272 -0.00372 2.04888 A54 1.89523 0.00053 -0.00005 0.00735 0.00733 1.90256 A55 1.94152 0.00010 -0.00012 0.00248 0.00239 1.94391 A56 1.93379 0.00028 0.00017 0.00502 0.00521 1.93900 A57 1.94165 -0.00035 -0.00036 -0.00228 -0.00266 1.93899 A58 1.80560 -0.00031 -0.00048 0.00138 0.00075 1.80635 A59 1.94369 -0.00021 0.00007 -0.00453 -0.00444 1.93924 A60 1.89270 0.00052 0.00075 -0.00180 -0.00100 1.89170 A61 1.88173 -0.00007 -0.00053 -0.00189 -0.00243 1.87930 A62 1.92175 0.00005 0.00041 -0.00159 -0.00117 1.92058 A63 1.91481 -0.00017 -0.00003 -0.00148 -0.00151 1.91330 A64 1.96817 -0.00015 0.00039 0.00289 0.00329 1.97146 A65 1.87747 0.00032 0.00001 -0.00087 -0.00087 1.87659 A66 1.89908 0.00001 -0.00027 0.00282 0.00255 1.90162 A67 1.90949 0.00007 -0.00079 0.00486 0.00405 1.91354 A68 1.90150 0.00012 -0.00011 -0.00086 -0.00098 1.90052 A69 1.93396 -0.00001 0.00000 -0.00111 -0.00109 1.93287 A70 1.98589 -0.00009 0.00042 -0.00018 0.00030 1.98619 A71 1.80589 0.00003 0.00037 -0.00404 -0.00373 1.80215 A72 1.92592 -0.00012 0.00012 0.00123 0.00137 1.92729 A73 1.90973 0.00011 0.00011 0.00028 0.00039 1.91012 A74 1.86187 -0.00001 0.00011 0.00161 0.00171 1.86358 A75 1.96794 -0.00000 0.00063 0.00003 0.00067 1.96861 A76 2.02389 -0.00001 -0.00035 0.00316 0.00283 2.02672 A77 1.79711 -0.00026 -0.00035 -0.00397 -0.00438 1.79273 A78 1.90623 0.00017 -0.00012 -0.00124 -0.00133 1.90490 A79 1.87857 0.00012 -0.00007 0.00104 0.00097 1.87954 A80 1.93719 -0.00017 0.00002 -0.00001 -0.00001 1.93718 A81 1.90717 0.00000 0.00018 -0.00090 -0.00069 1.90648 A82 1.99816 0.00034 -0.00016 0.00185 0.00174 1.99990 A83 1.84216 0.00003 0.00039 -0.00032 -0.00003 1.84213 A84 1.89695 -0.00032 -0.00032 -0.00176 -0.00206 1.89489 A85 1.91290 0.00002 -0.00005 0.00128 0.00122 1.91412 A86 1.92464 -0.00013 -0.00001 0.00059 0.00058 1.92522 A87 1.89731 -0.00006 -0.00006 -0.00199 -0.00204 1.89527 A88 1.93289 -0.00007 0.00035 -0.00242 -0.00207 1.93081 A89 1.90509 0.00015 -0.00004 0.00253 0.00249 1.90758 A90 1.89043 0.00009 -0.00019 0.00001 -0.00018 1.89025 A91 1.91690 -0.00002 0.00012 0.00063 0.00075 1.91764 A92 1.93410 0.00016 0.00024 0.00132 0.00156 1.93566 A93 1.90034 -0.00006 0.00031 -0.00480 -0.00448 1.89586 A94 1.90326 -0.00002 -0.00021 -0.00101 -0.00122 1.90204 A95 1.91682 -0.00004 -0.00017 0.00241 0.00224 1.91906 A96 1.89225 -0.00002 -0.00030 0.00150 0.00120 1.89345 A97 1.93964 0.00009 -0.00018 0.00027 0.00009 1.93973 A98 2.06365 0.00008 -0.00010 0.00020 0.00010 2.06375 A99 1.81595 0.00005 -0.00007 0.00012 0.00005 1.81600 A100 1.84770 0.00017 -0.00011 0.00133 0.00121 1.84891 A101 2.23867 -0.00012 0.00006 -0.00199 -0.00194 2.23673 A102 2.19582 -0.00005 0.00003 0.00103 0.00105 2.19687 A103 2.04933 -0.00006 -0.00009 -0.00023 -0.00033 2.04900 A104 2.08567 -0.00010 0.00008 -0.00017 -0.00010 2.08557 A105 2.08934 0.00015 0.00012 -0.00014 -0.00002 2.08932 A106 2.10082 -0.00003 0.00009 -0.00067 -0.00064 2.10018 A107 2.07957 -0.00001 -0.00001 -0.00044 -0.00051 2.07906 A108 2.10014 0.00002 -0.00003 -0.00022 -0.00030 2.09984 A109 2.07473 0.00002 -0.00011 0.00074 0.00063 2.07536 A110 2.05036 0.00006 -0.00016 0.00082 0.00066 2.05102 A111 2.15740 -0.00008 0.00027 -0.00161 -0.00134 2.15606 A112 1.95382 -0.00021 -0.00024 -0.00237 -0.00261 1.95121 A113 1.94249 -0.00034 -0.00015 -0.00076 -0.00090 1.94159 A114 1.98074 -0.00016 -0.00028 -0.00111 -0.00139 1.97935 A115 1.90617 -0.00004 -0.00008 0.00189 0.00181 1.90798 A116 1.89247 -0.00028 -0.00008 -0.00306 -0.00320 1.88928 A117 1.84298 -0.00011 -0.00045 0.00364 0.00314 1.84612 A118 1.84019 0.00469 0.00182 0.01450 0.01632 1.85651 A119 1.84101 0.00054 -0.00012 0.00215 0.00203 1.84304 A120 1.88942 -0.00018 0.00000 -0.00539 -0.00539 1.88403 A121 2.18343 -0.00330 -0.00125 -0.00472 -0.00598 2.17746 A122 2.08054 0.00005 0.00023 0.00027 0.00051 2.08104 A123 2.10434 -0.00031 -0.00007 -0.00005 -0.00013 2.10422 A124 2.21303 0.00077 0.00112 0.00246 0.00357 2.21660 A125 1.78568 0.00052 -0.00035 0.00336 0.00301 1.78869 A126 2.02337 0.00035 0.00068 -0.00015 0.00053 2.02390 A127 1.77375 0.00049 -0.00002 -0.00028 -0.00030 1.77345 A128 2.00925 0.00005 0.00033 -0.00341 -0.00308 2.00617 A129 1.80259 -0.00037 -0.00010 -0.00338 -0.00348 1.79911 A130 2.03319 -0.00091 -0.00061 0.00384 0.00323 2.03642 A131 2.01299 -0.00012 0.00006 -0.00135 -0.00129 2.01170 A132 1.78528 -0.00006 -0.00014 -0.00171 -0.00186 1.78342 A133 1.80736 0.00035 -0.00020 0.00219 0.00199 1.80935 A134 2.06271 -0.00026 0.00035 -0.00031 0.00004 2.06275 A135 2.00572 0.00033 0.00002 0.00044 0.00046 2.00617 A136 1.75074 -0.00021 -0.00019 0.00113 0.00094 1.75168 A137 2.01097 0.00023 0.00026 0.00278 0.00304 2.01401 A138 1.83751 -0.00117 0.00004 -0.00750 -0.00745 1.83006 A139 1.71567 0.00011 -0.00020 -0.00059 -0.00079 1.71488 A140 2.04242 0.00039 0.00009 0.00286 0.00295 2.04537 A141 2.03596 -0.00066 0.00021 -0.00445 -0.00425 2.03171 A142 1.77765 0.00106 -0.00051 0.00632 0.00581 1.78346 D1 -3.13565 -0.00003 -0.00203 0.00555 0.00352 -3.13213 D2 0.00494 -0.00000 0.00163 -0.00509 -0.00346 0.00148 D3 3.13855 -0.00000 0.00199 -0.00583 -0.00383 3.13472 D4 -0.00205 -0.00003 -0.00164 0.00476 0.00312 0.00107 D5 -3.10888 0.00013 0.00083 0.00006 0.00090 -3.10798 D6 0.00650 -0.00007 0.00255 -0.00687 -0.00433 0.00217 D7 3.09968 0.00001 -0.00025 0.00083 0.00058 3.10026 D8 0.00402 -0.00011 0.00030 -0.00780 -0.00749 -0.00347 D9 -0.01687 0.00020 -0.00189 0.00746 0.00556 -0.01131 D10 -3.11253 0.00008 -0.00134 -0.00117 -0.00251 -3.11504 D11 -0.00016 -0.00003 -0.00016 0.00087 0.00071 0.00055 D12 3.13381 0.00017 0.00023 0.00404 0.00427 3.13808 D13 3.13271 0.00003 0.00080 -0.00256 -0.00176 3.13095 D14 -0.01651 0.00022 0.00119 0.00061 0.00180 -0.01471 D15 0.00341 -0.00001 0.00024 -0.00145 -0.00122 0.00219 D16 -3.13801 0.00009 0.00055 0.00002 0.00057 -3.13744 D17 -3.12712 -0.00008 -0.00098 0.00289 0.00191 -3.12521 D18 0.01465 0.00001 -0.00067 0.00436 0.00369 0.01834 D19 0.00653 -0.00010 -0.00228 0.00373 0.00145 0.00799 D20 3.13743 -0.00003 -0.00110 -0.00046 -0.00156 3.13587 D21 -0.00365 0.00003 -0.00066 0.00206 0.00140 -0.00226 D22 -3.13588 -0.00021 -0.00114 -0.00183 -0.00297 -3.13885 D23 0.01913 -0.00024 0.00033 -0.00447 -0.00414 0.01499 D24 3.11625 -0.00012 -0.00020 0.00378 0.00359 3.11985 D25 -3.13020 -0.00005 0.00074 -0.00126 -0.00053 -3.13073 D26 -0.03308 0.00007 0.00020 0.00699 0.00720 -0.02588 D27 -0.00250 0.00004 0.00054 -0.00096 -0.00043 -0.00292 D28 3.13893 -0.00006 0.00024 -0.00239 -0.00215 3.13677 D29 -3.10785 0.00012 -0.00131 0.01001 0.00869 -3.09916 D30 -0.04416 -0.00013 -0.00061 -0.00969 -0.01029 -0.05445 D31 0.03392 0.00022 -0.00100 0.01148 0.01048 0.04440 D32 3.09761 -0.00003 -0.00029 -0.00821 -0.00850 3.08910 D33 -0.00556 0.00000 -0.00002 0.00106 0.00103 -0.00453 D34 -3.11580 -0.00003 -0.00010 -0.00044 -0.00053 -3.11634 D35 3.11791 0.00004 -0.00004 0.00240 0.00236 3.12027 D36 0.00767 0.00001 -0.00011 0.00091 0.00079 0.00847 D37 -0.93056 0.00002 -0.00008 0.00389 0.00380 -0.92676 D38 1.07632 0.00002 0.00001 0.00402 0.00403 1.08035 D39 -3.06112 0.00006 -0.00006 0.00453 0.00447 -3.05665 D40 2.22915 -0.00001 -0.00006 0.00254 0.00248 2.23163 D41 -2.04716 -0.00002 0.00003 0.00268 0.00271 -2.04445 D42 0.09859 0.00003 -0.00005 0.00319 0.00314 0.10173 D43 3.03956 -0.00004 0.00030 -0.00600 -0.00570 3.03386 D44 0.26050 -0.00005 -0.00003 -0.00434 -0.00438 0.25613 D45 -0.13088 -0.00001 0.00038 -0.00468 -0.00430 -0.13518 D46 -2.90994 -0.00002 0.00005 -0.00303 -0.00298 -2.91292 D47 -0.03683 -0.00006 0.00056 -0.00131 -0.00075 -0.03758 D48 3.10845 -0.00005 0.00029 -0.00093 -0.00064 3.10781 D49 3.11340 0.00001 0.00063 0.00003 0.00065 3.11405 D50 -0.02450 0.00002 0.00036 0.00041 0.00077 -0.02373 D51 -2.99312 0.00007 -0.00044 0.00533 0.00489 -2.98823 D52 -0.21486 0.00003 -0.00012 0.00367 0.00355 -0.21131 D53 0.13995 0.00000 -0.00050 0.00400 0.00350 0.14345 D54 2.91821 -0.00004 -0.00018 0.00234 0.00216 2.92037 D55 3.12160 0.00020 -0.00090 0.01710 0.01620 3.13780 D56 -0.01671 0.00000 -0.00121 0.01553 0.01432 -0.00239 D57 -0.02372 0.00019 -0.00063 0.01672 0.01609 -0.00763 D58 3.12116 -0.00001 -0.00093 0.01515 0.01421 3.13537 D59 -2.20778 -0.00007 -0.00001 -0.00390 -0.00391 -2.21169 D60 2.04556 -0.00003 -0.00004 -0.00443 -0.00447 2.04109 D61 -0.09049 -0.00003 -0.00007 -0.00383 -0.00390 -0.09439 D62 0.93776 -0.00006 -0.00030 -0.00350 -0.00380 0.93396 D63 -1.09208 -0.00002 -0.00032 -0.00403 -0.00436 -1.09644 D64 3.05506 -0.00002 -0.00036 -0.00344 -0.00379 3.05127 D65 3.13020 -0.00012 0.00002 0.00094 0.00096 3.13116 D66 0.02933 -0.00005 -0.00008 0.00231 0.00222 0.03155 D67 -0.01457 0.00007 0.00032 0.00246 0.00278 -0.01180 D68 -3.11545 0.00014 0.00022 0.00383 0.00405 -3.11140 D69 -0.55154 0.00019 -0.00067 -0.01669 -0.01737 -0.56891 D70 -2.58394 0.00005 -0.00156 -0.01177 -0.01331 -2.59725 D71 1.62852 -0.00022 -0.00084 -0.01744 -0.01827 1.61025 D72 1.51911 -0.00011 -0.00143 -0.01404 -0.01547 1.50364 D73 -0.51329 -0.00026 -0.00231 -0.00912 -0.01141 -0.52471 D74 -2.58401 -0.00053 -0.00159 -0.01479 -0.01637 -2.60039 D75 -2.74670 -0.00001 -0.00124 -0.02105 -0.02229 -2.76899 D76 1.50408 -0.00016 -0.00212 -0.01612 -0.01823 1.48585 D77 -0.56664 -0.00042 -0.00140 -0.02179 -0.02319 -0.58983 D78 -2.01795 -0.00015 0.00079 0.00067 0.00146 -2.01649 D79 0.10733 -0.00023 0.00120 -0.00080 0.00040 0.10773 D80 2.20135 -0.00009 0.00111 0.00388 0.00499 2.20634 D81 2.20724 0.00003 0.00185 -0.00177 0.00008 2.20732 D82 -1.95067 -0.00005 0.00226 -0.00324 -0.00098 -1.95165 D83 0.14335 0.00009 0.00217 0.00144 0.00361 0.14696 D84 0.11653 0.00018 0.00188 0.00510 0.00698 0.12351 D85 2.24181 0.00010 0.00229 0.00364 0.00592 2.24773 D86 -1.94736 0.00024 0.00220 0.00831 0.01051 -1.93685 D87 -0.88502 0.00067 0.00388 0.00559 0.00947 -0.87555 D88 1.30622 0.00086 0.00377 0.00876 0.01253 1.31875 D89 -3.02577 0.00047 0.00331 0.00235 0.00566 -3.02011 D90 0.19496 0.00017 -0.00061 0.03027 0.02965 0.22461 D91 -1.88184 -0.00003 -0.00049 0.02234 0.02188 -1.85996 D92 2.37174 -0.00037 -0.00112 0.02576 0.02466 2.39640 D93 2.22416 0.00004 -0.00104 0.03179 0.03074 2.25490 D94 0.14736 -0.00016 -0.00091 0.02387 0.02297 0.17033 D95 -1.88224 -0.00050 -0.00155 0.02728 0.02575 -1.85649 D96 -1.88863 -0.00008 -0.00167 0.03433 0.03265 -1.85598 D97 2.31776 -0.00028 -0.00154 0.02641 0.02487 2.34264 D98 0.28815 -0.00062 -0.00217 0.02983 0.02766 0.31581 D99 -2.74776 -0.00008 -0.00075 -0.01454 -0.01531 -2.76307 D100 -0.61664 0.00006 -0.00118 -0.01216 -0.01335 -0.63000 D101 1.47346 -0.00011 -0.00057 -0.01336 -0.01394 1.45952 D102 1.50508 0.00005 0.00038 -0.01732 -0.01696 1.48812 D103 -2.64698 0.00019 -0.00006 -0.01495 -0.01501 -2.66199 D104 -0.55688 0.00002 0.00056 -0.01615 -0.01559 -0.57247 D105 -0.64225 -0.00010 0.00023 -0.01913 -0.01890 -0.66115 D106 1.48887 0.00004 -0.00020 -0.01675 -0.01695 1.47192 D107 -2.70421 -0.00013 0.00041 -0.01795 -0.01753 -2.72174 D108 -2.69787 -0.00075 0.00465 -0.09837 -0.09373 -2.79160 D109 -0.58811 -0.00079 0.00435 -0.09872 -0.09432 -0.68243 D110 1.45577 -0.00047 0.00439 -0.09635 -0.09201 1.36376 D111 2.87305 0.00007 0.00063 0.01496 0.01560 2.88865 D112 0.76697 0.00001 0.00065 0.01041 0.01106 0.77803 D113 -1.31340 -0.00002 0.00123 0.01297 0.01419 -1.29921 D114 -1.37024 0.00052 0.00123 0.01611 0.01735 -1.35290 D115 2.80686 0.00046 0.00125 0.01157 0.01281 2.81967 D116 0.72650 0.00043 0.00182 0.01412 0.01594 0.74243 D117 0.80904 -0.00056 -0.00009 0.01497 0.01489 0.82393 D118 -1.29705 -0.00063 -0.00007 0.01042 0.01035 -1.28669 D119 2.90577 -0.00066 0.00051 0.01298 0.01348 2.91926 D120 1.31684 -0.00082 -0.00067 -0.02431 -0.02498 1.29186 D121 -0.87935 -0.00038 -0.00056 -0.02627 -0.02685 -0.90620 D122 -2.88827 -0.00052 0.00032 -0.02629 -0.02595 -2.91421 D123 2.47892 -0.00005 0.00097 -0.02995 -0.02896 2.44996 D124 0.31634 -0.00016 0.00110 -0.03199 -0.03088 0.28546 D125 -1.76902 0.00002 0.00133 -0.03065 -0.02931 -1.79832 D126 -1.72215 0.00003 0.00064 -0.02380 -0.02314 -1.74529 D127 2.39846 -0.00008 0.00077 -0.02585 -0.02506 2.37340 D128 0.31311 0.00010 0.00100 -0.02451 -0.02349 0.28962 D129 0.34322 -0.00014 0.00080 -0.02911 -0.02830 0.31492 D130 -1.81936 -0.00025 0.00094 -0.03115 -0.03022 -1.84958 D131 2.37847 -0.00007 0.00117 -0.02982 -0.02865 2.34982 D132 0.63466 -0.00051 -0.00305 0.01099 0.00795 0.64260 D133 -1.54205 -0.00023 -0.00267 0.01282 0.01008 -1.53197 D134 2.76557 -0.00004 -0.00256 0.01459 0.01209 2.77766 D135 1.07809 0.00003 0.00333 0.00650 0.00982 1.08792 D136 -3.08471 -0.00008 0.00348 0.00690 0.01038 -3.07433 D137 -0.99614 0.00013 0.00352 0.00856 0.01208 -0.98406 D138 -1.02440 0.00019 0.00345 0.00809 0.01154 -1.01286 D139 1.09599 0.00008 0.00360 0.00849 0.01209 1.10808 D140 -3.09863 0.00028 0.00364 0.01015 0.01379 -3.08484 D141 -3.10593 -0.00013 0.00337 0.00548 0.00885 -3.09709 D142 -0.98554 -0.00024 0.00352 0.00588 0.00940 -0.97615 D143 1.10302 -0.00004 0.00356 0.00754 0.01110 1.11412 D144 -1.71758 0.00005 -0.00057 0.01117 0.01058 -1.70700 D145 0.32484 0.00006 -0.00122 0.00763 0.00639 0.33124 D146 2.46216 0.00008 -0.00089 0.01226 0.01136 2.47352 D147 -3.04897 0.00019 0.00331 0.02425 0.02756 -3.02141 D148 1.12216 0.00013 0.00315 0.02329 0.02644 1.14860 D149 -0.96435 0.00021 0.00365 0.02009 0.02374 -0.94061 D150 1.09869 0.00008 0.00412 0.01873 0.02284 1.12154 D151 -1.01336 0.00002 0.00396 0.01777 0.02173 -0.99163 D152 -3.09988 0.00010 0.00446 0.01457 0.01903 -3.08085 D153 -0.92205 0.00018 0.00332 0.02310 0.02644 -0.89561 D154 -3.03411 0.00012 0.00316 0.02215 0.02532 -3.00878 D155 1.16256 0.00019 0.00366 0.01895 0.02262 1.18519 D156 -1.24889 -0.00022 0.00056 -0.00143 -0.00091 -1.24979 D157 0.79598 -0.00013 -0.00016 0.00150 0.00126 0.79724 D158 2.92667 -0.00028 0.00062 -0.00045 0.00013 2.92680 D159 3.03674 -0.00012 0.00030 -0.03317 -0.03287 3.00387 D160 -0.05036 -0.00027 0.00096 -0.04339 -0.04243 -0.09279 D161 -1.11481 0.00001 0.00030 -0.02949 -0.02918 -1.14399 D162 2.08127 -0.00014 0.00095 -0.03971 -0.03874 2.04254 D163 0.90494 -0.00021 -0.00045 -0.03346 -0.03394 0.87100 D164 -2.18217 -0.00036 0.00020 -0.04368 -0.04350 -2.22567 D165 1.39475 -0.00003 -0.00003 -0.01539 -0.01542 1.37933 D166 -0.66144 0.00000 -0.00026 -0.01336 -0.01360 -0.67504 D167 -2.82178 0.00007 0.00042 -0.01417 -0.01375 -2.83553 D168 1.40293 0.00003 0.00045 0.02028 0.02074 1.42367 D169 -1.36776 0.00006 0.00016 0.02199 0.02215 -1.34560 D170 -2.74932 0.00031 0.00026 0.02300 0.02329 -2.72602 D171 0.76318 0.00034 -0.00004 0.02471 0.02471 0.78789 D172 -0.69492 0.00034 0.00043 0.02253 0.02291 -0.67201 D173 2.81757 0.00037 0.00013 0.02424 0.02433 2.84190 D174 1.31658 0.00011 -0.00031 0.01491 0.01461 1.33119 D175 -0.69915 -0.00004 -0.00051 0.01430 0.01383 -0.68532 D176 -2.85023 -0.00029 -0.00037 0.01326 0.01292 -2.83731 D177 1.44251 0.00016 -0.00118 0.02221 0.02102 1.46354 D178 -0.64331 0.00008 -0.00106 0.02036 0.01930 -0.62401 D179 -2.74924 0.00002 -0.00134 0.02178 0.02045 -2.72879 D180 -1.37030 -0.00043 0.00198 -0.05512 -0.05314 -1.42344 D181 0.72920 -0.00053 0.00221 -0.05585 -0.05364 0.67556 D182 2.80719 -0.00059 0.00168 -0.05478 -0.05309 2.75410 D183 2.99071 0.00030 0.00022 0.00319 0.00342 2.99413 D184 0.78973 -0.00037 -0.00036 0.00508 0.00472 0.79445 D185 -1.43270 0.00020 0.00001 0.00047 0.00048 -1.43222 D186 -1.70257 -0.00001 -0.00021 0.00285 0.00264 -1.69993 D187 0.50756 0.00084 0.00060 0.00306 0.00365 0.51122 D188 2.74317 -0.00059 -0.00005 0.00311 0.00307 2.74624 D189 -3.12250 -0.00039 0.00030 -0.00419 -0.00389 -3.12639 D190 0.89803 0.00008 -0.00009 -0.00152 -0.00161 0.89642 D191 -0.91609 0.00022 0.00021 -0.00283 -0.00262 -0.91870 D192 0.17007 0.00006 0.00172 -0.01532 -0.01360 0.15647 D193 -2.10740 0.00035 0.00136 -0.01488 -0.01351 -2.12091 D194 2.34712 -0.00054 0.00197 -0.01972 -0.01776 2.32936 D195 3.04852 0.00046 -0.00071 0.04645 0.04574 3.09425 D196 -1.38813 0.00105 -0.00113 0.04900 0.04788 -1.34026 D197 0.83247 0.00020 -0.00118 0.04442 0.04323 0.87570 D198 2.95774 0.00025 0.00047 0.01324 0.01371 2.97145 D199 0.72633 0.00064 0.00026 0.01670 0.01696 0.74329 D200 -1.46729 0.00054 0.00017 0.01543 0.01560 -1.45170 D201 2.24450 0.00058 -0.00171 0.04487 0.04317 2.28767 D202 -0.01456 0.00099 -0.00217 0.04551 0.04335 0.02879 D203 -2.25606 0.00072 -0.00209 0.04424 0.04214 -2.21392 D204 -1.91409 -0.00018 0.00160 -0.02065 -0.01905 -1.93314 D205 0.29692 0.00014 0.00154 -0.02043 -0.01889 0.27803 D206 2.52866 -0.00015 0.00185 -0.01973 -0.01788 2.51078 D207 2.57875 0.00029 0.00116 0.00389 0.00504 2.58379 D208 -1.54525 0.00032 0.00145 0.00462 0.00607 -1.53919 D209 0.70035 0.00125 0.00128 0.01049 0.01177 0.71212 Item Value Threshold Converged? Maximum Force 0.004692 0.002500 NO RMS Force 0.000483 0.001667 YES Maximum Displacement 0.605034 0.010000 NO RMS Displacement 0.109173 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.227630 3.719491 -2.577262 2 1 0 3.085196 1.823216 0.798414 3 1 0 -9.017019 -0.882454 -2.551305 4 1 0 -6.810563 -0.990090 -1.508923 5 1 0 -7.731359 2.139351 1.125736 6 1 0 -10.268175 1.292414 -2.054941 7 1 0 -10.743535 0.108536 -0.852114 8 1 0 4.348989 -2.648090 0.646864 9 1 0 -4.828735 -0.851092 2.886678 10 1 0 4.566341 -0.345087 1.278089 11 1 0 -6.454200 0.769853 2.406871 12 1 0 3.871011 -1.993345 -2.120364 13 1 0 -3.241700 -0.040577 0.404721 14 1 0 5.726595 0.202144 -1.495628 15 1 0 -5.269715 1.301079 -0.293125 16 1 0 2.209419 -3.086315 -0.592672 17 1 0 1.972268 -1.518190 0.238207 18 1 0 -4.167560 -2.781232 1.382282 19 1 0 -2.563804 -2.053229 1.701596 20 1 0 6.096543 7.086655 -0.503249 21 1 0 4.745618 6.381660 0.355473 22 1 0 -11.980132 3.570815 0.381430 23 1 0 -11.797865 2.244840 -0.725380 24 1 0 6.375668 -3.019993 -0.235474 25 1 0 -3.252090 1.419967 2.532888 26 1 0 -5.267418 2.594374 2.773462 27 6 0 7.354750 3.742387 -1.927829 28 6 0 3.902129 2.365520 0.341883 29 6 0 5.216557 3.886047 -0.347999 30 6 0 5.705535 2.699783 -0.898165 31 6 0 5.931474 5.057478 -0.675384 32 6 0 -8.792290 -0.232664 -1.709829 33 6 0 -7.575640 -0.309590 -1.158222 34 6 0 -8.080561 1.447219 0.367710 35 6 0 -9.332467 1.596557 -0.118997 36 6 0 -10.135200 2.691242 0.486426 37 6 0 -9.877763 0.694430 -1.212220 38 6 0 4.744466 -2.001400 -0.148882 39 6 0 -4.414481 -0.070814 2.239021 40 6 0 5.198201 -0.631492 0.429959 41 6 0 -5.550435 0.916722 1.808651 42 6 0 3.632256 -1.562637 -1.141008 43 6 0 -3.985338 -0.690705 0.890844 44 6 0 4.929983 0.313950 -0.749504 45 6 0 -5.799485 0.556208 0.327269 46 6 0 2.247902 -1.997187 -0.706397 47 6 0 -3.412892 -2.079015 1.014717 48 7 0 6.771093 2.561974 -1.694605 49 7 0 7.008075 4.958293 -1.477473 50 7 0 4.084530 3.659073 0.419590 51 7 0 4.851362 1.713404 -0.433316 52 7 0 -7.201398 0.469650 -0.046603 53 7 0 5.573743 6.276014 -0.209402 54 7 0 -11.405617 2.841837 -0.015146 55 8 0 8.816448 -0.901931 1.809431 56 8 0 6.784130 -1.091718 3.258773 57 8 0 -0.833579 -0.739187 -2.671005 58 8 0 -2.501231 -4.695257 -1.521486 59 8 0 -9.716764 3.430847 1.377808 60 8 0 7.225194 -2.963557 1.492183 61 8 0 -0.550180 -0.697093 -0.091532 62 8 0 -1.369163 -4.279500 0.795651 63 8 0 3.666991 -0.127897 -1.223139 64 8 0 -5.202298 -0.717779 0.140202 65 8 0 5.742858 -2.653818 -0.888481 66 8 0 -3.385064 0.554254 2.961579 67 8 0 -5.106359 2.269803 1.873627 68 8 0 6.571820 -0.504852 0.827762 69 8 0 1.305829 -1.606976 -1.733184 70 8 0 -2.974632 -2.514952 -0.298428 71 8 0 -0.767646 -2.961308 -1.416049 72 15 0 7.333205 -1.511813 1.808578 73 15 0 -0.236063 -1.403608 -1.344615 74 15 0 -1.877351 -3.666325 -0.447777 75 1 0 9.327118 -1.192677 1.033784 76 1 0 6.877913 -1.820944 3.896118 77 1 0 -0.621200 -1.234919 -3.481253 78 1 0 -2.575643 -5.576586 -1.116950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0816139 0.0189207 0.0167898 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 6982.8374910635 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61592373 A.U. after 12 cycles Convg = 0.6200D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006889598 RMS 0.000627629 Step number 17 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00162 0.00238 0.00258 0.00377 0.00505 Eigenvalues --- 0.00735 0.00911 0.01063 0.01203 0.01320 Eigenvalues --- 0.01400 0.01805 0.01837 0.01908 0.01967 Eigenvalues --- 0.01987 0.02105 0.02190 0.02229 0.02234 Eigenvalues --- 0.02275 0.02323 0.02342 0.02366 0.02395 Eigenvalues --- 0.02420 0.02524 0.02571 0.02607 0.02718 Eigenvalues --- 0.02839 0.02871 0.02892 0.02916 0.03148 Eigenvalues --- 0.03203 0.03213 0.03410 0.03623 0.03792 Eigenvalues --- 0.03912 0.04184 0.04200 0.04343 0.04496 Eigenvalues --- 0.04797 0.04912 0.04994 0.05086 0.05119 Eigenvalues --- 0.05263 0.05320 0.05333 0.05359 0.05384 Eigenvalues --- 0.05409 0.05440 0.05489 0.05498 0.05521 Eigenvalues --- 0.05548 0.05590 0.05638 0.05706 0.05784 Eigenvalues --- 0.05804 0.05950 0.06062 0.06091 0.06449 Eigenvalues --- 0.06829 0.07127 0.07523 0.07644 0.07964 Eigenvalues --- 0.08523 0.08565 0.09940 0.10162 0.10395 Eigenvalues --- 0.11115 0.11592 0.11618 0.12868 0.13497 Eigenvalues --- 0.13695 0.13814 0.13833 0.14059 0.14225 Eigenvalues --- 0.14360 0.14729 0.15036 0.15345 0.15598 Eigenvalues --- 0.15781 0.15960 0.15980 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16023 0.16049 0.16182 0.16455 Eigenvalues --- 0.16562 0.16606 0.16912 0.17178 0.17773 Eigenvalues --- 0.18557 0.19604 0.19967 0.20242 0.20674 Eigenvalues --- 0.21229 0.21514 0.21702 0.21831 0.21903 Eigenvalues --- 0.21926 0.22105 0.22222 0.22878 0.22929 Eigenvalues --- 0.23339 0.23503 0.23606 0.23897 0.24307 Eigenvalues --- 0.24846 0.24961 0.24998 0.25000 0.25001 Eigenvalues --- 0.25012 0.25018 0.25089 0.25196 0.25413 Eigenvalues --- 0.25601 0.25792 0.27329 0.27837 0.27912 Eigenvalues --- 0.28047 0.28238 0.28316 0.33770 0.33932 Eigenvalues --- 0.34050 0.34064 0.34094 0.34099 0.34221 Eigenvalues --- 0.34234 0.34283 0.34293 0.34346 0.34368 Eigenvalues --- 0.34464 0.34490 0.34632 0.36891 0.37118 Eigenvalues --- 0.37716 0.38144 0.38965 0.39766 0.40134 Eigenvalues --- 0.40420 0.40999 0.41307 0.41598 0.43230 Eigenvalues --- 0.43636 0.44046 0.44488 0.48379 0.48490 Eigenvalues --- 0.48800 0.49442 0.50160 0.50360 0.50632 Eigenvalues --- 0.50967 0.51234 0.51477 0.51757 0.51886 Eigenvalues --- 0.53097 0.53357 0.54370 0.55210 0.55490 Eigenvalues --- 0.55778 0.56676 0.57487 0.58522 0.60844 Eigenvalues --- 0.61106 0.61134 0.61852 0.63396 0.64671 Eigenvalues --- 0.68165 0.71603 0.76702 0.76816 0.76940 Eigenvalues --- 0.78267 0.89976 0.92250 0.93974 0.94764 Eigenvalues --- 0.95438 0.97624 0.99231 0.99405 0.99618 Eigenvalues --- 0.99968 1.00679 1.011291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.400 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.34436 -0.42785 -0.00629 0.13277 -0.01646 DIIS coeff's: -0.02653 Cosine: 0.978 > 0.620 Length: 1.007 GDIIS step was calculated using 6 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.15097752 RMS(Int)= 0.00433421 Iteration 2 RMS(Cart)= 0.01102192 RMS(Int)= 0.00004732 Iteration 3 RMS(Cart)= 0.00004514 RMS(Int)= 0.00004501 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004501 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05643 -0.00002 0.00029 -0.00128 -0.00100 2.05543 R2 2.04396 -0.00008 0.00017 -0.00122 -0.00105 2.04291 R3 2.05347 -0.00040 0.00043 -0.00198 -0.00155 2.05192 R4 2.04529 -0.00037 0.00032 -0.00206 -0.00173 2.04355 R5 2.04893 -0.00031 0.00059 -0.00117 -0.00058 2.04835 R6 2.08743 0.00006 -0.00003 -0.00022 -0.00025 2.08718 R7 2.08942 0.00017 0.00014 0.00055 0.00069 2.09011 R8 2.07683 0.00030 0.00054 0.00042 0.00095 2.07778 R9 2.07000 0.00004 0.00013 -0.00134 -0.00120 2.06880 R10 2.07061 0.00018 -0.00008 0.00038 0.00030 2.07090 R11 2.06683 0.00020 0.00041 0.00094 0.00136 2.06819 R12 2.07152 0.00007 0.00002 0.00022 0.00024 2.07175 R13 2.08040 -0.00039 0.00009 -0.00062 -0.00053 2.07987 R14 2.07336 -0.00003 0.00008 0.00005 0.00013 2.07349 R15 2.08759 -0.00016 -0.00022 -0.00092 -0.00115 2.08645 R16 2.07062 -0.00007 -0.00008 -0.00039 -0.00047 2.07016 R17 2.06810 0.00006 -0.00008 0.00016 0.00008 2.06817 R18 2.06814 0.00013 0.00004 -0.00014 -0.00011 2.06803 R19 2.06441 -0.00013 -0.00011 -0.00049 -0.00060 2.06381 R20 1.90554 -0.00017 0.00030 -0.00115 -0.00085 1.90469 R21 1.90482 -0.00018 0.00031 -0.00116 -0.00085 1.90397 R22 1.90736 -0.00024 0.00030 -0.00146 -0.00116 1.90619 R23 1.90356 -0.00026 0.00025 -0.00135 -0.00110 1.90246 R24 1.85246 0.00025 0.00037 -0.00052 -0.00015 1.85231 R25 1.84277 -0.00041 -0.00066 -0.00212 -0.00278 1.83998 R26 1.83312 -0.00002 0.00055 0.00013 0.00068 1.83380 R27 2.52717 0.00008 -0.00003 -0.00003 -0.00006 2.52711 R28 2.53634 0.00002 -0.00007 0.00020 0.00013 2.53647 R29 2.47301 0.00000 -0.00007 0.00104 0.00097 2.47397 R30 2.62341 -0.00002 0.00007 -0.00107 -0.00099 2.62242 R31 2.63818 0.00012 0.00002 0.00076 0.00077 2.63895 R32 2.66615 0.00012 0.00004 0.00025 0.00028 2.66643 R33 2.61998 -0.00031 0.00022 -0.00132 -0.00111 2.61887 R34 2.52738 0.00032 0.00002 0.00053 0.00055 2.52793 R35 2.61755 -0.00001 0.00001 -0.00176 -0.00174 2.61581 R36 2.54395 0.00013 0.00005 0.00017 0.00022 2.54417 R37 2.55633 0.00008 0.00016 -0.00067 -0.00050 2.55583 R38 2.52858 0.00003 -0.00003 0.00040 0.00037 2.52895 R39 2.85678 -0.00004 0.00027 -0.00063 -0.00036 2.85643 R40 2.66107 -0.00048 0.00026 -0.00147 -0.00121 2.65986 R41 2.55390 -0.00019 -0.00002 -0.00017 -0.00019 2.55371 R42 2.60496 0.00014 0.00013 -0.00028 -0.00015 2.60481 R43 2.80880 -0.00087 0.00092 -0.00191 -0.00099 2.80782 R44 2.86985 0.00001 0.00006 -0.00022 -0.00017 2.86968 R45 2.59672 -0.00091 0.00064 -0.00154 -0.00090 2.59582 R46 2.32725 0.00053 -0.00027 -0.00008 -0.00035 2.32690 R47 2.93826 -0.00241 -0.00081 -0.00218 -0.00298 2.93528 R48 2.93598 0.00001 0.00073 -0.00092 -0.00019 2.93578 R49 2.65198 0.00197 0.00110 0.00127 0.00236 2.65435 R50 2.95840 0.00015 -0.00194 -0.00373 -0.00569 2.95271 R51 2.91901 0.00037 -0.00106 -0.00204 -0.00303 2.91597 R52 2.65404 0.00040 0.00038 0.00380 0.00418 2.65821 R53 2.90117 -0.00064 0.00024 0.00085 0.00109 2.90226 R54 2.71300 -0.00356 0.00015 -0.00245 -0.00230 2.71070 R55 2.91930 0.00045 0.00107 0.00213 0.00311 2.92241 R56 2.69394 -0.00035 -0.00059 0.00004 -0.00055 2.69339 R57 2.86227 0.00048 -0.00032 -0.00008 -0.00041 2.86186 R58 2.71650 0.00030 0.00029 -0.00064 -0.00036 2.71614 R59 2.84744 0.00021 -0.00025 0.00017 -0.00008 2.84735 R60 2.70250 -0.00014 -0.00072 -0.00086 -0.00149 2.70101 R61 2.71531 -0.00017 -0.00003 -0.00068 -0.00072 2.71460 R62 2.68229 -0.00002 -0.00002 0.00071 0.00069 2.68298 R63 2.74670 0.00011 0.00029 -0.00032 -0.00003 2.74667 R64 2.68226 -0.00017 0.00064 0.00324 0.00385 2.68611 R65 2.73460 -0.00051 0.00084 -0.00119 -0.00036 2.73424 R66 2.74268 -0.00027 0.00097 0.00117 0.00214 2.74482 R67 3.03062 -0.00047 0.00116 -0.00082 0.00034 3.03096 R68 1.83891 -0.00092 0.00055 -0.00162 -0.00106 1.83785 R69 3.03595 -0.00017 0.00157 0.00087 0.00244 3.03839 R70 1.83875 -0.00097 0.00045 -0.00207 -0.00163 1.83712 R71 3.02226 -0.00122 0.00154 0.00090 0.00244 3.02469 R72 1.83931 -0.00102 0.00051 -0.00163 -0.00112 1.83819 R73 3.04755 -0.00135 0.00072 -0.00327 -0.00255 3.04500 R74 1.83792 -0.00095 0.00045 -0.00211 -0.00166 1.83627 R75 2.81521 -0.00185 0.00002 -0.00122 -0.00120 2.81401 R76 2.78249 -0.00013 0.00033 0.00074 0.00108 2.78356 R77 2.79037 -0.00039 -0.00005 -0.00087 -0.00092 2.78946 R78 3.02101 -0.00196 0.00071 -0.00188 -0.00118 3.01983 R79 3.02933 -0.00108 0.00137 -0.00026 0.00111 3.03044 R80 3.01883 -0.00141 0.00076 -0.00307 -0.00231 3.01652 R81 3.11324 -0.00157 -0.00116 -0.01046 -0.01162 3.10162 R82 3.08555 0.00044 0.00206 0.00449 0.00655 3.09210 A1 2.02148 0.00012 -0.00013 0.00055 0.00036 2.02184 A2 2.01141 0.00000 -0.00018 0.00020 -0.00004 2.01137 A3 2.25027 -0.00012 0.00034 -0.00063 -0.00033 2.24994 A4 2.18438 0.00006 0.00042 0.00075 0.00119 2.18557 A5 2.11368 -0.00004 -0.00050 0.00028 -0.00020 2.11348 A6 1.98468 -0.00003 -0.00023 -0.00071 -0.00091 1.98378 A7 2.02260 -0.00015 -0.00007 0.00009 0.00002 2.02262 A8 1.94449 -0.00001 0.00010 -0.00001 0.00008 1.94457 A9 2.31602 0.00016 -0.00005 -0.00000 -0.00006 2.31597 A10 2.21591 0.00003 0.00022 -0.00058 -0.00037 2.21553 A11 1.83056 -0.00001 -0.00026 -0.00024 -0.00050 1.83006 A12 2.23671 -0.00002 0.00005 0.00084 0.00087 2.23758 A13 2.07410 0.00010 -0.00001 -0.00012 -0.00014 2.07396 A14 2.13410 -0.00005 0.00000 0.00014 0.00013 2.13423 A15 2.07498 -0.00005 0.00001 -0.00002 -0.00001 2.07497 A16 2.06337 0.00000 -0.00014 0.00049 0.00035 2.06371 A17 2.06362 0.00005 0.00001 0.00062 0.00063 2.06425 A18 2.15608 -0.00006 0.00014 -0.00109 -0.00095 2.15513 A19 2.14756 0.00006 0.00024 -0.00173 -0.00149 2.14607 A20 1.99967 -0.00007 -0.00024 0.00186 0.00162 2.00129 A21 2.13561 0.00001 0.00002 -0.00004 -0.00002 2.13559 A22 2.07097 0.00006 -0.00053 0.00148 0.00096 2.07193 A23 2.04588 -0.00010 0.00046 -0.00092 -0.00046 2.04542 A24 2.16629 0.00004 0.00006 -0.00057 -0.00051 2.16578 A25 2.02081 -0.00029 0.00003 0.00147 0.00150 2.02231 A26 2.12494 -0.00014 0.00019 -0.00069 -0.00050 2.12444 A27 2.13743 0.00043 -0.00021 -0.00078 -0.00099 2.13643 A28 2.01678 0.00044 -0.00053 0.00115 0.00062 2.01740 A29 2.15751 -0.00016 0.00006 -0.00050 -0.00045 2.15706 A30 2.10890 -0.00028 0.00048 -0.00065 -0.00017 2.10872 A31 1.83235 -0.00003 -0.00001 -0.00034 -0.00035 1.83200 A32 1.91202 0.00007 0.00038 0.00126 0.00165 1.91367 A33 1.93319 -0.00010 -0.00024 -0.00154 -0.00178 1.93141 A34 1.92247 0.00002 0.00000 -0.00078 -0.00077 1.92171 A35 1.94065 -0.00004 0.00022 0.00045 0.00067 1.94132 A36 1.92136 0.00008 -0.00033 0.00089 0.00055 1.92191 A37 1.93253 0.00044 0.00028 0.00068 0.00095 1.93348 A38 1.95082 0.00004 0.00063 0.00124 0.00187 1.95268 A39 1.94340 -0.00056 0.00247 -0.00072 0.00173 1.94513 A40 1.76993 -0.00069 -0.00157 0.00248 0.00087 1.77080 A41 1.98033 -0.00078 -0.00174 -0.00485 -0.00660 1.97374 A42 1.87972 0.00161 -0.00041 0.00154 0.00113 1.88086 A43 1.91502 0.00007 -0.00212 0.00435 0.00233 1.91735 A44 1.91266 -0.00014 0.00005 -0.00376 -0.00368 1.90898 A45 1.86506 -0.00012 0.00347 -0.01085 -0.00743 1.85763 A46 1.78729 -0.00014 0.00166 -0.00131 0.00010 1.78738 A47 1.97418 0.00019 -0.00003 0.00497 0.00499 1.97917 A48 2.00866 0.00014 -0.00328 0.00714 0.00395 2.01260 A49 1.92855 -0.00026 0.00161 0.00587 0.00751 1.93606 A50 1.91023 -0.00015 0.00031 0.00079 0.00108 1.91131 A51 1.89042 0.00147 0.00069 0.00596 0.00667 1.89709 A52 1.77786 0.00144 -0.00034 0.00138 0.00101 1.77887 A53 2.04888 -0.00283 -0.00400 -0.01555 -0.01953 2.02935 A54 1.90256 0.00040 0.00187 0.00185 0.00366 1.90622 A55 1.94391 0.00002 0.00085 0.00078 0.00175 1.94566 A56 1.93900 0.00007 0.00241 0.00428 0.00680 1.94580 A57 1.93899 -0.00014 -0.00239 -0.00036 -0.00282 1.93617 A58 1.80635 -0.00025 -0.00101 0.00037 -0.00100 1.80536 A59 1.93924 0.00011 -0.00174 -0.00041 -0.00209 1.93716 A60 1.89170 0.00021 0.00209 -0.00471 -0.00252 1.88919 A61 1.87930 0.00014 -0.00113 0.00014 -0.00099 1.87831 A62 1.92058 0.00010 -0.00046 0.00065 0.00020 1.92078 A63 1.91330 -0.00010 -0.00113 -0.00076 -0.00188 1.91142 A64 1.97146 -0.00035 0.00180 0.00047 0.00227 1.97374 A65 1.87659 0.00026 0.00022 -0.00071 -0.00052 1.87607 A66 1.90162 -0.00005 0.00063 0.00013 0.00076 1.90238 A67 1.91354 -0.00002 0.00036 0.00624 0.00655 1.92009 A68 1.90052 0.00021 -0.00010 -0.00059 -0.00071 1.89981 A69 1.93287 0.00001 -0.00102 0.00104 0.00007 1.93294 A70 1.98619 -0.00023 0.00050 -0.00222 -0.00160 1.98458 A71 1.80215 0.00035 -0.00037 -0.00253 -0.00301 1.79914 A72 1.92729 -0.00032 0.00059 -0.00187 -0.00129 1.92601 A73 1.91012 0.00019 0.00034 0.00088 0.00121 1.91133 A74 1.86358 -0.00004 0.00060 0.00280 0.00339 1.86697 A75 1.96861 -0.00011 0.00093 -0.00015 0.00079 1.96941 A76 2.02672 0.00006 0.00025 0.00065 0.00090 2.02762 A77 1.79273 -0.00078 -0.00148 -0.00102 -0.00252 1.79021 A78 1.90490 0.00066 -0.00063 -0.00339 -0.00402 1.90088 A79 1.87954 0.00003 0.00083 -0.00037 0.00048 1.88002 A80 1.93718 0.00005 -0.00001 -0.00083 -0.00091 1.93627 A81 1.90648 0.00001 0.00062 -0.00133 -0.00062 1.90586 A82 1.99990 -0.00022 0.00002 -0.00035 -0.00017 1.99973 A83 1.84213 0.00039 0.00027 0.00551 0.00547 1.84760 A84 1.89489 -0.00023 -0.00168 -0.00240 -0.00398 1.89092 A85 1.91412 -0.00008 0.00027 -0.00030 -0.00004 1.91408 A86 1.92522 -0.00026 0.00030 -0.00239 -0.00209 1.92313 A87 1.89527 0.00013 -0.00034 0.00005 -0.00028 1.89499 A88 1.93081 0.00027 -0.00035 -0.00024 -0.00060 1.93022 A89 1.90758 -0.00007 0.00075 0.00213 0.00288 1.91046 A90 1.89025 0.00002 -0.00062 0.00081 0.00018 1.89043 A91 1.91764 -0.00000 0.00039 0.00056 0.00096 1.91860 A92 1.93566 -0.00011 0.00072 -0.00018 0.00054 1.93620 A93 1.89586 -0.00000 -0.00074 -0.00548 -0.00622 1.88964 A94 1.90204 0.00013 -0.00045 -0.00016 -0.00061 1.90143 A95 1.91906 -0.00010 0.00030 0.00298 0.00328 1.92234 A96 1.89345 0.00009 -0.00022 0.00234 0.00211 1.89556 A97 1.93973 0.00005 -0.00034 0.00070 0.00038 1.94011 A98 2.06375 0.00008 -0.00013 0.00054 0.00041 2.06417 A99 1.81600 0.00009 0.00003 0.00008 0.00009 1.81609 A100 1.84891 -0.00004 0.00034 0.00092 0.00126 1.85017 A101 2.23673 0.00013 -0.00046 -0.00152 -0.00201 2.23472 A102 2.19687 -0.00009 0.00031 0.00080 0.00108 2.19796 A103 2.04900 0.00007 -0.00022 0.00079 0.00057 2.04957 A104 2.08557 0.00053 0.00010 0.00282 0.00292 2.08849 A105 2.08932 -0.00061 0.00027 -0.00353 -0.00326 2.08606 A106 2.10018 -0.00002 -0.00008 -0.00122 -0.00150 2.09868 A107 2.07906 -0.00001 -0.00019 -0.00083 -0.00121 2.07785 A108 2.09984 0.00001 -0.00012 -0.00061 -0.00092 2.09892 A109 2.07536 -0.00005 0.00005 0.00028 0.00033 2.07569 A110 2.05102 -0.00002 -0.00001 0.00038 0.00037 2.05139 A111 2.15606 0.00007 -0.00006 -0.00079 -0.00085 2.15521 A112 1.95121 0.00010 -0.00104 -0.00018 -0.00122 1.94999 A113 1.94159 -0.00045 -0.00080 -0.00114 -0.00194 1.93965 A114 1.97935 -0.00012 -0.00083 -0.00018 -0.00101 1.97834 A115 1.90798 -0.00025 0.00021 0.00179 0.00200 1.90998 A116 1.88928 -0.00034 -0.00078 -0.00147 -0.00229 1.88699 A117 1.84612 -0.00034 0.00050 0.00389 0.00423 1.85035 A118 1.85651 0.00035 0.00770 -0.00205 0.00565 1.86216 A119 1.84304 0.00044 0.00050 0.00665 0.00715 1.85019 A120 1.88403 0.00039 -0.00250 -0.00263 -0.00512 1.87891 A121 2.17746 -0.00689 -0.00449 -0.01110 -0.01560 2.16186 A122 2.08104 -0.00010 0.00067 0.00166 0.00233 2.08338 A123 2.10422 -0.00009 -0.00034 0.00225 0.00191 2.10613 A124 2.21660 0.00053 0.00285 0.00468 0.00753 2.22413 A125 1.78869 -0.00011 0.00100 0.00398 0.00498 1.79367 A126 2.02390 0.00066 0.00134 -0.00015 0.00119 2.02509 A127 1.77345 0.00092 0.00006 0.00165 0.00171 1.77517 A128 2.00617 0.00125 -0.00034 -0.00158 -0.00193 2.00424 A129 1.79911 0.00062 -0.00161 -0.00144 -0.00306 1.79605 A130 2.03642 -0.00309 -0.00052 -0.00169 -0.00222 2.03420 A131 2.01170 -0.00014 -0.00027 -0.00285 -0.00312 2.00858 A132 1.78342 0.00002 -0.00102 -0.00121 -0.00224 1.78119 A133 1.80935 0.00022 0.00049 0.00289 0.00339 1.81273 A134 2.06275 -0.00015 0.00039 -0.00106 -0.00068 2.06207 A135 2.00617 0.00015 0.00055 0.00019 0.00074 2.00691 A136 1.75168 -0.00007 -0.00024 0.00298 0.00274 1.75442 A137 2.01401 0.00013 0.00119 0.00322 0.00442 2.01843 A138 1.83006 -0.00071 -0.00270 -0.00957 -0.01226 1.81780 A139 1.71488 0.00017 -0.00059 0.00128 0.00072 1.71560 A140 2.04537 0.00030 0.00125 0.00421 0.00546 2.05084 A141 2.03171 -0.00059 -0.00078 -0.00826 -0.00905 2.02266 A142 1.78346 0.00070 0.00119 0.00884 0.01003 1.79348 D1 -3.13213 -0.00024 0.00058 -0.01002 -0.00943 -3.14156 D2 0.00148 0.00019 -0.00137 0.00904 0.00767 0.00915 D3 3.13472 0.00022 -0.00109 0.00974 0.00865 -3.13982 D4 0.00107 -0.00020 0.00085 -0.00922 -0.00837 -0.00730 D5 -3.10798 0.00012 0.00028 0.00775 0.00805 -3.09993 D6 0.00217 0.00011 -0.00826 0.01926 0.01100 0.01317 D7 3.10026 -0.00002 0.00100 -0.00228 -0.00128 3.09898 D8 -0.00347 -0.00008 -0.00401 -0.00809 -0.01208 -0.01555 D9 -0.01131 -0.00001 0.00915 -0.01328 -0.00412 -0.01543 D10 -3.11504 -0.00007 0.00414 -0.01909 -0.01493 -3.12997 D11 0.00055 -0.00004 0.00007 -0.00133 -0.00125 -0.00069 D12 3.13808 0.00007 0.00291 0.00458 0.00748 -3.13763 D13 3.13095 0.00005 -0.00180 0.00483 0.00304 3.13398 D14 -0.01471 0.00017 0.00104 0.01073 0.01176 -0.00295 D15 0.00219 0.00003 -0.00068 0.00158 0.00090 0.00309 D16 -3.13744 0.00009 -0.00035 0.00645 0.00609 -3.13135 D17 -3.12521 -0.00009 0.00169 -0.00622 -0.00453 -3.12974 D18 0.01834 -0.00003 0.00202 -0.00135 0.00067 0.01900 D19 0.00799 -0.00017 0.00430 -0.01833 -0.01403 -0.00604 D20 3.13587 -0.00006 0.00200 -0.01079 -0.00878 3.12709 D21 -0.00226 -0.00005 0.00085 -0.00338 -0.00254 -0.00479 D22 -3.13885 -0.00020 -0.00263 -0.01063 -0.01327 3.13107 D23 0.01499 -0.00010 -0.00567 0.00095 -0.00471 0.01028 D24 3.11985 -0.00003 -0.00084 0.00652 0.00571 3.12556 D25 -3.13073 0.00002 -0.00279 0.00695 0.00416 -3.12657 D26 -0.02588 0.00009 0.00204 0.01251 0.01458 -0.01129 D27 -0.00292 0.00007 0.00029 0.00296 0.00325 0.00032 D28 3.13677 0.00002 -0.00002 -0.00174 -0.00177 3.13501 D29 -3.09916 0.00015 0.00129 0.01612 0.01740 -3.08176 D30 -0.05445 -0.00013 -0.00334 -0.01536 -0.01869 -0.07314 D31 0.04440 0.00021 0.00162 0.02099 0.02260 0.06699 D32 3.08910 -0.00007 -0.00302 -0.01049 -0.01349 3.07561 D33 -0.00453 0.00002 0.00028 0.00103 0.00131 -0.00321 D34 -3.11634 -0.00005 -0.00042 -0.00327 -0.00369 -3.12003 D35 3.12027 0.00005 0.00087 0.00250 0.00337 3.12364 D36 0.00847 -0.00002 0.00016 -0.00180 -0.00164 0.00683 D37 -0.92676 0.00003 0.00116 0.00569 0.00685 -0.91991 D38 1.08035 0.00004 0.00137 0.00557 0.00693 1.08728 D39 -3.05665 0.00005 0.00142 0.00621 0.00763 -3.04902 D40 2.23163 0.00000 0.00058 0.00422 0.00480 2.23643 D41 -2.04445 0.00002 0.00078 0.00410 0.00488 -2.03957 D42 0.10173 0.00003 0.00084 0.00475 0.00558 0.10731 D43 3.03386 -0.00004 -0.00124 -0.00605 -0.00729 3.02658 D44 0.25613 0.00010 -0.00175 -0.00550 -0.00726 0.24887 D45 -0.13518 0.00003 -0.00058 -0.00214 -0.00271 -0.13790 D46 -2.91292 0.00017 -0.00110 -0.00159 -0.00269 -2.91561 D47 -0.03758 0.00001 0.00069 0.00010 0.00080 -0.03679 D48 3.10781 0.00003 0.00032 0.00021 0.00054 3.10835 D49 3.11405 0.00002 0.00168 0.00087 0.00255 3.11661 D50 -0.02373 0.00003 0.00131 0.00098 0.00230 -0.02144 D51 -2.98823 -0.00002 0.00080 0.00328 0.00408 -2.98415 D52 -0.21131 0.00008 0.00128 0.00411 0.00539 -0.20592 D53 0.14345 -0.00002 -0.00018 0.00253 0.00235 0.14581 D54 2.92037 0.00008 0.00030 0.00337 0.00367 2.92404 D55 3.13780 0.00005 0.00399 0.02102 0.02502 -3.12036 D56 -0.00239 -0.00006 0.00222 0.01777 0.01999 0.01760 D57 -0.00763 0.00004 0.00437 0.02091 0.02528 0.01765 D58 3.13537 -0.00008 0.00259 0.01766 0.02025 -3.12757 D59 -2.21169 -0.00010 -0.00164 -0.00546 -0.00711 -2.21880 D60 2.04109 0.00003 -0.00161 -0.00437 -0.00598 2.03511 D61 -0.09439 -0.00002 -0.00154 -0.00430 -0.00584 -0.10023 D62 0.93396 -0.00008 -0.00204 -0.00535 -0.00739 0.92658 D63 -1.09644 0.00005 -0.00201 -0.00425 -0.00626 -1.10270 D64 3.05127 -0.00000 -0.00194 -0.00419 -0.00612 3.04514 D65 3.13116 -0.00011 -0.00028 -0.00121 -0.00149 3.12967 D66 0.03155 -0.00002 0.00018 0.00232 0.00250 0.03405 D67 -0.01180 0.00000 0.00144 0.00195 0.00339 -0.00841 D68 -3.11140 0.00009 0.00190 0.00547 0.00737 -3.10403 D69 -0.56891 0.00044 -0.00405 0.01211 0.00807 -0.56084 D70 -2.59725 -0.00003 -0.00492 0.00804 0.00313 -2.59412 D71 1.61025 -0.00006 -0.00489 0.01295 0.00803 1.61828 D72 1.50364 0.00030 -0.00407 0.01518 0.01113 1.51476 D73 -0.52471 -0.00017 -0.00494 0.01111 0.00618 -0.51852 D74 -2.60039 -0.00020 -0.00491 0.01602 0.01108 -2.58931 D75 -2.76899 0.00145 -0.00621 0.01634 0.01014 -2.75885 D76 1.48585 0.00098 -0.00707 0.01226 0.00520 1.49105 D77 -0.58983 0.00095 -0.00705 0.01717 0.01010 -0.57973 D78 -2.01649 -0.00005 0.00135 -0.01450 -0.01314 -2.02963 D79 0.10773 -0.00005 0.00115 -0.01328 -0.01214 0.09559 D80 2.20634 -0.00014 0.00317 -0.01331 -0.01014 2.19619 D81 2.20732 -0.00018 0.00165 -0.01722 -0.01557 2.19175 D82 -1.95165 -0.00018 0.00144 -0.01600 -0.01456 -1.96621 D83 0.14696 -0.00028 0.00346 -0.01603 -0.01257 0.13439 D84 0.12351 0.00036 0.00456 -0.01357 -0.00901 0.11450 D85 2.24773 0.00037 0.00435 -0.01235 -0.00801 2.23972 D86 -1.93685 0.00027 0.00637 -0.01238 -0.00601 -1.94286 D87 -0.87555 0.00086 0.01309 0.00968 0.02276 -0.85279 D88 1.31875 0.00037 0.01406 0.00615 0.02022 1.33898 D89 -3.02011 0.00009 0.01101 0.00756 0.01856 -3.00155 D90 0.22461 0.00008 0.00372 0.05434 0.05805 0.28267 D91 -1.85996 0.00013 0.00103 0.04867 0.04971 -1.81025 D92 2.39640 -0.00002 -0.00005 0.05414 0.05413 2.45053 D93 2.25490 -0.00013 0.00371 0.05121 0.05488 2.30978 D94 0.17033 -0.00008 0.00102 0.04554 0.04654 0.21687 D95 -1.85649 -0.00023 -0.00006 0.05101 0.05096 -1.80553 D96 -1.85598 0.00005 0.00080 0.06185 0.06261 -1.79337 D97 2.34264 0.00011 -0.00189 0.05618 0.05427 2.39691 D98 0.31581 -0.00005 -0.00297 0.06165 0.05869 0.37450 D99 -2.76307 0.00008 -0.00270 -0.02337 -0.02612 -2.78919 D100 -0.63000 0.00017 -0.00221 -0.02104 -0.02327 -0.65327 D101 1.45952 -0.00011 -0.00147 -0.02608 -0.02759 1.43194 D102 1.48812 0.00013 -0.00113 -0.02609 -0.02728 1.46085 D103 -2.66199 0.00023 -0.00064 -0.02375 -0.02443 -2.68642 D104 -0.57247 -0.00006 0.00010 -0.02880 -0.02875 -0.60121 D105 -0.66115 -0.00009 -0.00042 -0.03540 -0.03583 -0.69698 D106 1.47192 0.00001 0.00008 -0.03307 -0.03298 1.43894 D107 -2.72174 -0.00028 0.00082 -0.03811 -0.03730 -2.75904 D108 -2.79160 -0.00029 -0.02273 -0.09528 -0.11800 -2.90960 D109 -0.68243 -0.00017 -0.02302 -0.09420 -0.11712 -0.79955 D110 1.36376 -0.00011 -0.02318 -0.08707 -0.11036 1.25340 D111 2.88865 0.00048 0.00276 -0.01068 -0.00791 2.88074 D112 0.77803 0.00033 0.00153 -0.01552 -0.01398 0.76405 D113 -1.29921 0.00002 0.00320 -0.01099 -0.00778 -1.30699 D114 -1.35290 0.00084 0.00458 -0.00297 0.00162 -1.35128 D115 2.81967 0.00070 0.00335 -0.00781 -0.00446 2.81521 D116 0.74243 0.00039 0.00502 -0.00328 0.00174 0.74418 D117 0.82393 -0.00144 0.00064 -0.01943 -0.01879 0.80513 D118 -1.28669 -0.00159 -0.00059 -0.02427 -0.02487 -1.31156 D119 2.91926 -0.00190 0.00108 -0.01974 -0.01867 2.90059 D120 1.29186 0.00070 -0.01008 -0.01841 -0.02850 1.26336 D121 -0.90620 0.00199 -0.00976 -0.01951 -0.02929 -0.93550 D122 -2.91421 0.00160 -0.00825 -0.01297 -0.02118 -2.93540 D123 2.44996 -0.00004 -0.00472 -0.05307 -0.05773 2.39224 D124 0.28546 0.00003 -0.00535 -0.05146 -0.05679 0.22867 D125 -1.79832 0.00018 -0.00348 -0.05203 -0.05549 -1.85381 D126 -1.74529 -0.00013 -0.00310 -0.04981 -0.05285 -1.79814 D127 2.37340 -0.00006 -0.00373 -0.04820 -0.05191 2.32149 D128 0.28962 0.00008 -0.00185 -0.04878 -0.05061 0.23900 D129 0.31492 -0.00004 -0.00468 -0.05221 -0.05686 0.25805 D130 -1.84958 0.00003 -0.00531 -0.05060 -0.05593 -1.90551 D131 2.34982 0.00017 -0.00343 -0.05118 -0.05462 2.29519 D132 0.64260 -0.00002 -0.01097 0.03649 0.02553 0.66813 D133 -1.53197 -0.00001 -0.00903 0.03604 0.02685 -1.50512 D134 2.77766 0.00012 -0.00809 0.03846 0.03053 2.80819 D135 1.08792 0.00005 0.00169 -0.00923 -0.00754 1.08038 D136 -3.07433 -0.00005 0.00198 -0.01136 -0.00938 -3.08371 D137 -0.98406 0.00004 0.00229 -0.00839 -0.00610 -0.99016 D138 -1.01286 0.00004 0.00226 -0.01019 -0.00794 -1.02080 D139 1.10808 -0.00006 0.00255 -0.01232 -0.00978 1.09830 D140 -3.08484 0.00002 0.00286 -0.00935 -0.00650 -3.09134 D141 -3.09709 -0.00004 0.00042 -0.00968 -0.00925 -3.10634 D142 -0.97615 -0.00014 0.00072 -0.01181 -0.01109 -0.98724 D143 1.11412 -0.00006 0.00103 -0.00884 -0.00781 1.10631 D144 -1.70700 0.00004 0.00124 0.01600 0.01723 -1.68977 D145 0.33124 0.00030 -0.00060 0.01537 0.01477 0.34601 D146 2.47352 0.00001 0.00209 0.01558 0.01767 2.49119 D147 -3.02141 0.00006 0.01633 0.01977 0.03609 -2.98533 D148 1.14860 0.00005 0.01568 0.01929 0.03495 1.18355 D149 -0.94061 0.00004 0.01572 0.01441 0.03011 -0.91050 D150 1.12154 0.00009 0.01560 0.01367 0.02926 1.15080 D151 -0.99163 0.00008 0.01494 0.01319 0.02812 -0.96351 D152 -3.08085 0.00008 0.01498 0.00831 0.02328 -3.05757 D153 -0.89561 0.00000 0.01539 0.01948 0.03490 -0.86072 D154 -3.00878 -0.00001 0.01473 0.01900 0.03376 -2.97502 D155 1.18519 -0.00001 0.01477 0.01412 0.02892 1.21410 D156 -1.24979 -0.00022 -0.00140 -0.00876 -0.01026 -1.26006 D157 0.79724 -0.00004 -0.00168 -0.00241 -0.00426 0.79298 D158 2.92680 -0.00028 -0.00101 -0.00746 -0.00856 2.91824 D159 3.00387 -0.00007 -0.00807 -0.04642 -0.05450 2.94938 D160 -0.09279 -0.00015 -0.01402 -0.05329 -0.06731 -0.16010 D161 -1.14399 0.00019 -0.00701 -0.04268 -0.04969 -1.19367 D162 2.04254 0.00011 -0.01295 -0.04956 -0.06250 1.98004 D163 0.87100 -0.00030 -0.00919 -0.04597 -0.05517 0.81583 D164 -2.22567 -0.00038 -0.01513 -0.05285 -0.06798 -2.29364 D165 1.37933 -0.00003 -0.00236 -0.00697 -0.00933 1.37000 D166 -0.67504 0.00026 -0.00233 -0.00734 -0.00964 -0.68468 D167 -2.83553 0.00030 -0.00145 -0.00582 -0.00727 -2.84280 D168 1.42367 0.00012 0.00911 0.02538 0.03451 1.45818 D169 -1.34560 0.00012 0.00869 0.02499 0.03370 -1.31191 D170 -2.72602 0.00003 0.01022 0.02398 0.03430 -2.69172 D171 0.78789 0.00003 0.00980 0.02359 0.03349 0.82138 D172 -0.67201 0.00024 0.00942 0.02905 0.03835 -0.63367 D173 2.84190 0.00023 0.00900 0.02866 0.03754 2.87944 D174 1.33119 0.00026 0.00331 0.03442 0.03776 1.36895 D175 -0.68532 0.00002 0.00191 0.03261 0.03465 -0.65067 D176 -2.83731 0.00017 0.00264 0.03114 0.03386 -2.80345 D177 1.46354 0.00003 0.00337 0.02343 0.02680 1.49034 D178 -0.62401 0.00009 0.00281 0.02252 0.02532 -0.59869 D179 -2.72879 -0.00020 0.00317 0.02106 0.02423 -2.70456 D180 -1.42344 -0.00043 -0.01289 -0.07702 -0.08991 -1.51336 D181 0.67556 -0.00049 -0.01269 -0.07792 -0.09061 0.58495 D182 2.75410 -0.00034 -0.01319 -0.07496 -0.08815 2.66595 D183 2.99413 0.00032 0.00179 0.00300 0.00479 2.99892 D184 0.79445 -0.00162 0.00061 0.00207 0.00268 0.79713 D185 -1.43222 0.00121 0.00037 0.00306 0.00344 -1.42878 D186 -1.69993 -0.00008 0.00061 0.00467 0.00528 -1.69465 D187 0.51122 0.00145 0.00286 0.00646 0.00931 0.52053 D188 2.74624 -0.00121 0.00071 0.00214 0.00286 2.74910 D189 -3.12639 -0.00021 -0.00086 -0.00539 -0.00624 -3.13262 D190 0.89642 0.00006 -0.00038 -0.00115 -0.00154 0.89489 D191 -0.91870 0.00007 0.00005 -0.00479 -0.00473 -0.92344 D192 0.15647 0.00014 0.00111 -0.01642 -0.01531 0.14116 D193 -2.12091 0.00024 0.00083 -0.01634 -0.01551 -2.13642 D194 2.32936 -0.00040 0.00036 -0.02397 -0.02361 2.30575 D195 3.09425 0.00054 0.01239 0.06128 0.07367 -3.11526 D196 -1.34026 0.00088 0.01302 0.06561 0.07863 -1.26163 D197 0.87570 0.00095 0.01094 0.06126 0.07221 0.94791 D198 2.97145 0.00024 0.00618 0.01967 0.02586 2.99730 D199 0.74329 0.00051 0.00713 0.02520 0.03233 0.77562 D200 -1.45170 0.00046 0.00638 0.02324 0.02962 -1.42208 D201 2.28767 0.00050 0.00790 0.05950 0.06742 2.35509 D202 0.02879 0.00072 0.00770 0.06035 0.06808 0.09687 D203 -2.21392 0.00070 0.00690 0.06102 0.06786 -2.14605 D204 -1.93314 -0.00003 -0.00204 -0.02311 -0.02515 -1.95829 D205 0.27803 0.00006 -0.00165 -0.02444 -0.02609 0.25194 D206 2.51078 -0.00008 -0.00102 -0.02347 -0.02449 2.48629 D207 2.58379 0.00045 0.00452 0.01261 0.01713 2.60092 D208 -1.53919 0.00042 0.00518 0.01326 0.01846 -1.52072 D209 0.71212 0.00099 0.00724 0.02034 0.02757 0.73969 Item Value Threshold Converged? Maximum Force 0.006890 0.002500 NO RMS Force 0.000628 0.001667 YES Maximum Displacement 0.953406 0.010000 NO RMS Displacement 0.155587 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.218113 3.747419 -2.444704 2 1 0 2.909732 1.819843 0.642144 3 1 0 -9.203677 -1.135035 -2.150109 4 1 0 -6.920149 -1.178425 -1.288869 5 1 0 -7.544580 2.286863 0.985142 6 1 0 -10.368717 1.118511 -1.830889 7 1 0 -10.756137 0.111657 -0.448752 8 1 0 4.335155 -2.628739 0.676847 9 1 0 -4.679603 -0.676574 2.843087 10 1 0 4.512414 -0.307158 1.270643 11 1 0 -6.213168 1.035535 2.340307 12 1 0 3.875025 -2.025166 -2.110431 13 1 0 -3.176451 -0.123136 0.237908 14 1 0 5.660560 0.210451 -1.515007 15 1 0 -5.239580 1.223854 -0.477819 16 1 0 2.222948 -3.149906 -0.603295 17 1 0 1.935358 -1.587463 0.221928 18 1 0 -4.144400 -2.748356 1.455315 19 1 0 -2.513125 -2.048814 1.689054 20 1 0 5.923928 7.107444 -0.543169 21 1 0 4.539724 6.394145 0.250086 22 1 0 -11.820191 3.730557 0.431455 23 1 0 -11.766751 2.254664 -0.480871 24 1 0 6.373384 -2.986694 -0.184988 25 1 0 -2.923779 1.414252 2.229295 26 1 0 -4.863397 2.779364 2.428893 27 6 0 7.305924 3.766117 -1.852569 28 6 0 3.747244 2.367519 0.233099 29 6 0 5.083088 3.897338 -0.392077 30 6 0 5.617905 2.711473 -0.899853 31 6 0 5.800035 5.074869 -0.692690 32 6 0 -8.895725 -0.393971 -1.418657 33 6 0 -7.638103 -0.438185 -0.963267 34 6 0 -7.973488 1.514425 0.357204 35 6 0 -9.258826 1.640441 -0.040553 36 6 0 -9.983557 2.830344 0.475776 37 6 0 -9.915184 0.621244 -0.955147 38 6 0 4.722529 -1.988560 -0.128784 39 6 0 -4.252824 0.033854 2.127785 40 6 0 5.145262 -0.600448 0.425406 41 6 0 -5.349241 1.047946 1.668538 42 6 0 3.610509 -1.592114 -1.138616 43 6 0 -3.912219 -0.703083 0.815549 44 6 0 4.860976 0.318978 -0.771484 45 6 0 -5.725683 0.553439 0.252443 46 6 0 2.232837 -2.060603 -0.719041 47 6 0 -3.378290 -2.096521 1.024269 48 7 0 6.727978 2.580014 -1.634668 49 7 0 6.920858 4.981452 -1.432689 50 7 0 3.916063 3.663002 0.317649 51 7 0 4.746627 1.721019 -0.480376 52 7 0 -7.154875 0.463279 0.003696 53 7 0 5.404709 6.292511 -0.256473 54 7 0 -11.297135 2.938964 0.088969 55 8 0 8.724854 -0.790866 1.905130 56 8 0 6.619850 -1.042010 3.248125 57 8 0 -0.851060 -0.904922 -2.746345 58 8 0 -2.450546 -4.846300 -1.383398 59 8 0 -9.468933 3.677399 1.206440 60 8 0 7.211286 -2.897873 1.510374 61 8 0 -0.583351 -0.735361 -0.171423 62 8 0 -1.297199 -4.283989 0.894310 63 8 0 3.607342 -0.158153 -1.236772 64 8 0 -5.168152 -0.748777 0.134758 65 8 0 5.745240 -2.629483 -0.847280 66 8 0 -3.163258 0.644278 2.775040 67 8 0 -4.812260 2.363204 1.553746 68 8 0 6.520068 -0.462457 0.810750 69 8 0 1.293527 -1.699015 -1.758491 70 8 0 -2.989241 -2.641660 -0.264612 71 8 0 -0.763519 -3.060618 -1.382558 72 15 0 7.262035 -1.444373 1.830070 73 15 0 -0.253602 -1.500536 -1.386123 74 15 0 -1.845974 -3.750862 -0.368046 75 1 0 9.280375 -1.064649 1.155270 76 1 0 6.705989 -1.766847 3.890223 77 1 0 -0.624831 -1.433607 -3.530894 78 1 0 -2.476833 -5.713312 -0.945426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0807551 0.0194239 0.0170496 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7007.1783471349 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61659284 A.U. after 12 cycles Convg = 0.7432D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002066337 RMS 0.000333349 Step number 18 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.27D+00 RLast= 4.76D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00106 0.00243 0.00258 0.00380 0.00507 Eigenvalues --- 0.00607 0.00918 0.01048 0.01201 0.01329 Eigenvalues --- 0.01401 0.01745 0.01838 0.01877 0.01957 Eigenvalues --- 0.01985 0.02105 0.02190 0.02229 0.02231 Eigenvalues --- 0.02275 0.02323 0.02350 0.02375 0.02412 Eigenvalues --- 0.02468 0.02520 0.02572 0.02609 0.02719 Eigenvalues --- 0.02858 0.02870 0.02908 0.02940 0.03148 Eigenvalues --- 0.03203 0.03214 0.03396 0.03673 0.03781 Eigenvalues --- 0.03898 0.04190 0.04317 0.04467 0.04499 Eigenvalues --- 0.04794 0.04905 0.04993 0.05082 0.05108 Eigenvalues --- 0.05268 0.05308 0.05333 0.05378 0.05404 Eigenvalues --- 0.05411 0.05446 0.05496 0.05520 0.05528 Eigenvalues --- 0.05549 0.05615 0.05720 0.05783 0.05788 Eigenvalues --- 0.05800 0.05983 0.06062 0.06113 0.06478 Eigenvalues --- 0.06806 0.07125 0.07578 0.07686 0.07979 Eigenvalues --- 0.08540 0.08579 0.09944 0.10146 0.10440 Eigenvalues --- 0.11122 0.11606 0.11620 0.12864 0.13529 Eigenvalues --- 0.13743 0.13816 0.13849 0.14121 0.14277 Eigenvalues --- 0.14495 0.14761 0.15064 0.15310 0.15563 Eigenvalues --- 0.15813 0.15968 0.15988 0.15994 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16020 0.16048 0.16195 0.16454 Eigenvalues --- 0.16588 0.16628 0.17008 0.17098 0.17836 Eigenvalues --- 0.18665 0.19713 0.19974 0.20258 0.20701 Eigenvalues --- 0.21335 0.21524 0.21722 0.21798 0.21916 Eigenvalues --- 0.21956 0.22120 0.22247 0.22845 0.22940 Eigenvalues --- 0.23351 0.23493 0.23607 0.24012 0.24301 Eigenvalues --- 0.24847 0.24967 0.24993 0.25000 0.25000 Eigenvalues --- 0.25005 0.25018 0.25073 0.25355 0.25507 Eigenvalues --- 0.25643 0.25799 0.27299 0.27803 0.27908 Eigenvalues --- 0.28045 0.28226 0.28271 0.33773 0.33932 Eigenvalues --- 0.34045 0.34063 0.34093 0.34098 0.34223 Eigenvalues --- 0.34239 0.34282 0.34293 0.34347 0.34369 Eigenvalues --- 0.34476 0.34494 0.34629 0.36915 0.37174 Eigenvalues --- 0.37646 0.38126 0.38975 0.39765 0.40137 Eigenvalues --- 0.40403 0.41181 0.41311 0.41730 0.43237 Eigenvalues --- 0.43943 0.44082 0.44966 0.48390 0.48532 Eigenvalues --- 0.49049 0.49476 0.49699 0.50355 0.50601 Eigenvalues --- 0.50963 0.51233 0.51568 0.51766 0.51893 Eigenvalues --- 0.53089 0.53357 0.54104 0.55164 0.55478 Eigenvalues --- 0.55765 0.56705 0.57485 0.58540 0.60846 Eigenvalues --- 0.61109 0.61136 0.61895 0.63612 0.64722 Eigenvalues --- 0.65583 0.71539 0.76701 0.76815 0.76965 Eigenvalues --- 0.78321 0.90356 0.93054 0.94083 0.94748 Eigenvalues --- 0.95243 0.97674 0.99233 0.99384 0.99537 Eigenvalues --- 1.00083 1.00580 1.010791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.484 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24861 0.17047 -0.11633 -0.35403 0.03985 DIIS coeff's: 0.03616 -0.12324 0.18034 -0.08184 Cosine: 0.764 > 0.500 Length: 1.064 GDIIS step was calculated using 9 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.23675809 RMS(Int)= 0.00814210 Iteration 2 RMS(Cart)= 0.02992774 RMS(Int)= 0.00015234 Iteration 3 RMS(Cart)= 0.00032107 RMS(Int)= 0.00011803 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011803 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05543 0.00033 -0.00087 0.00090 0.00002 2.05545 R2 2.04291 0.00024 -0.00075 0.00054 -0.00022 2.04269 R3 2.05192 0.00014 -0.00078 0.00001 -0.00077 2.05115 R4 2.04355 0.00008 -0.00092 -0.00019 -0.00111 2.04244 R5 2.04835 0.00015 -0.00030 0.00049 0.00020 2.04855 R6 2.08718 0.00007 -0.00030 0.00026 -0.00004 2.08714 R7 2.09011 0.00013 0.00010 0.00096 0.00106 2.09116 R8 2.07778 -0.00000 -0.00007 0.00108 0.00100 2.07878 R9 2.06880 0.00031 -0.00116 0.00071 -0.00045 2.06835 R10 2.07090 -0.00006 -0.00021 0.00001 -0.00020 2.07071 R11 2.06819 -0.00014 0.00053 0.00007 0.00060 2.06879 R12 2.07175 0.00004 -0.00004 0.00037 0.00033 2.07208 R13 2.07987 -0.00029 0.00039 -0.00152 -0.00113 2.07874 R14 2.07349 -0.00009 0.00014 -0.00024 -0.00010 2.07339 R15 2.08645 -0.00006 -0.00049 -0.00081 -0.00130 2.08515 R16 2.07016 0.00004 -0.00021 -0.00010 -0.00032 2.06984 R17 2.06817 0.00010 -0.00017 0.00052 0.00035 2.06853 R18 2.06803 0.00002 -0.00044 0.00015 -0.00030 2.06774 R19 2.06381 -0.00004 -0.00026 -0.00045 -0.00071 2.06310 R20 1.90469 0.00031 -0.00059 0.00056 -0.00003 1.90465 R21 1.90397 0.00029 -0.00058 0.00052 -0.00006 1.90391 R22 1.90619 0.00030 -0.00075 0.00040 -0.00035 1.90584 R23 1.90246 0.00026 -0.00067 0.00031 -0.00036 1.90210 R24 1.85231 0.00020 -0.00106 0.00189 0.00083 1.85315 R25 1.83998 0.00020 -0.00086 -0.00124 -0.00210 1.83788 R26 1.83380 -0.00042 0.00053 -0.00071 -0.00018 1.83362 R27 2.52711 0.00003 -0.00015 0.00009 -0.00006 2.52705 R28 2.53647 0.00001 0.00007 0.00002 0.00009 2.53656 R29 2.47397 -0.00017 0.00073 -0.00020 0.00053 2.47450 R30 2.62242 0.00031 -0.00085 0.00062 -0.00021 2.62220 R31 2.63895 0.00005 0.00030 0.00055 0.00085 2.63981 R32 2.66643 -0.00001 -0.00001 0.00020 0.00019 2.66662 R33 2.61887 -0.00004 -0.00043 -0.00059 -0.00104 2.61783 R34 2.52793 0.00018 -0.00005 0.00078 0.00073 2.52866 R35 2.61581 0.00048 -0.00139 0.00074 -0.00064 2.61518 R36 2.54417 -0.00004 0.00002 -0.00001 0.00001 2.54418 R37 2.55583 0.00054 -0.00056 0.00106 0.00049 2.55632 R38 2.52895 0.00002 0.00021 0.00016 0.00037 2.52932 R39 2.85643 0.00010 -0.00025 0.00029 0.00004 2.85647 R40 2.65986 -0.00027 -0.00029 -0.00105 -0.00133 2.65853 R41 2.55371 -0.00008 0.00001 -0.00022 -0.00021 2.55350 R42 2.60481 0.00021 -0.00025 0.00073 0.00048 2.60529 R43 2.80782 -0.00054 0.00040 -0.00189 -0.00150 2.80632 R44 2.86968 0.00007 -0.00024 0.00035 0.00011 2.86979 R45 2.59582 -0.00041 -0.00002 -0.00089 -0.00091 2.59491 R46 2.32690 0.00087 -0.00072 0.00125 0.00053 2.32744 R47 2.93528 -0.00005 0.00014 -0.00131 -0.00115 2.93413 R48 2.93578 -0.00034 0.00114 -0.00269 -0.00164 2.93415 R49 2.65435 0.00061 -0.00069 0.00342 0.00273 2.65708 R50 2.95271 0.00004 -0.00430 -0.00199 -0.00643 2.94627 R51 2.91597 0.00019 -0.00257 -0.00071 -0.00315 2.91282 R52 2.65821 -0.00105 0.00275 -0.00201 0.00074 2.65896 R53 2.90226 -0.00042 0.00121 -0.00117 0.00012 2.90238 R54 2.71070 -0.00125 0.00093 -0.00342 -0.00249 2.70821 R55 2.92241 0.00001 0.00050 0.00199 0.00229 2.92470 R56 2.69339 -0.00033 0.00037 -0.00108 -0.00071 2.69268 R57 2.86186 0.00044 -0.00150 0.00228 0.00077 2.86263 R58 2.71614 -0.00016 0.00054 -0.00117 -0.00069 2.71545 R59 2.84735 0.00047 -0.00067 0.00220 0.00153 2.84889 R60 2.70101 0.00049 -0.00091 0.00108 0.00035 2.70136 R61 2.71460 0.00052 -0.00046 0.00128 0.00082 2.71541 R62 2.68298 -0.00025 0.00074 -0.00064 0.00015 2.68312 R63 2.74667 0.00095 -0.00045 0.00317 0.00272 2.74939 R64 2.68611 -0.00056 0.00300 -0.00016 0.00288 2.68899 R65 2.73424 -0.00057 0.00064 -0.00158 -0.00094 2.73330 R66 2.74482 0.00009 0.00235 0.00082 0.00317 2.74800 R67 3.03096 -0.00091 0.00140 -0.00204 -0.00065 3.03032 R68 1.83785 -0.00027 -0.00010 -0.00087 -0.00097 1.83688 R69 3.03839 -0.00070 0.00264 -0.00100 0.00164 3.04003 R70 1.83712 -0.00004 -0.00051 -0.00065 -0.00116 1.83596 R71 3.02469 -0.00207 0.00322 -0.00261 0.00061 3.02531 R72 1.83819 -0.00043 0.00003 -0.00124 -0.00121 1.83699 R73 3.04500 -0.00103 -0.00026 -0.00338 -0.00364 3.04136 R74 1.83627 -0.00017 -0.00046 -0.00093 -0.00139 1.83488 R75 2.81401 -0.00095 0.00004 -0.00134 -0.00130 2.81271 R76 2.78356 -0.00017 0.00088 0.00037 0.00125 2.78481 R77 2.78946 -0.00000 -0.00040 -0.00026 -0.00065 2.78880 R78 3.01983 -0.00026 -0.00013 -0.00127 -0.00139 3.01844 R79 3.03044 -0.00157 0.00205 -0.00248 -0.00043 3.03001 R80 3.01652 -0.00109 -0.00026 -0.00350 -0.00376 3.01276 R81 3.10162 0.00029 -0.00640 -0.00478 -0.01119 3.09043 R82 3.09210 -0.00038 0.00543 0.00181 0.00724 3.09934 A1 2.02184 0.00003 -0.00009 0.00037 0.00027 2.02211 A2 2.01137 -0.00004 0.00013 -0.00049 -0.00037 2.01100 A3 2.24994 0.00001 0.00001 0.00014 0.00014 2.25008 A4 2.18557 0.00009 0.00040 0.00138 0.00175 2.18732 A5 2.11348 -0.00016 0.00012 -0.00156 -0.00147 2.11201 A6 1.98378 0.00006 -0.00069 0.00015 -0.00055 1.98322 A7 2.02262 -0.00016 0.00043 -0.00099 -0.00056 2.02207 A8 1.94457 0.00003 0.00002 0.00017 0.00017 1.94474 A9 2.31597 0.00013 -0.00047 0.00079 0.00031 2.31628 A10 2.21553 0.00011 -0.00042 0.00065 0.00022 2.21575 A11 1.83006 -0.00002 -0.00035 -0.00018 -0.00053 1.82953 A12 2.23758 -0.00009 0.00078 -0.00044 0.00032 2.23790 A13 2.07396 0.00014 -0.00037 0.00071 0.00034 2.07431 A14 2.13423 -0.00007 0.00026 -0.00033 -0.00007 2.13416 A15 2.07497 -0.00007 0.00010 -0.00037 -0.00027 2.07470 A16 2.06371 -0.00008 0.00030 -0.00043 -0.00012 2.06360 A17 2.06425 -0.00002 0.00022 0.00032 0.00055 2.06480 A18 2.15513 0.00010 -0.00051 0.00007 -0.00045 2.15468 A19 2.14607 0.00023 -0.00146 0.00159 0.00014 2.14621 A20 2.00129 -0.00018 0.00148 -0.00123 0.00025 2.00154 A21 2.13559 -0.00005 0.00002 -0.00035 -0.00034 2.13525 A22 2.07193 0.00004 0.00044 0.00110 0.00154 2.07347 A23 2.04542 -0.00023 -0.00001 -0.00172 -0.00172 2.04370 A24 2.16578 0.00019 -0.00044 0.00064 0.00019 2.16596 A25 2.02231 -0.00049 0.00190 -0.00220 -0.00029 2.02202 A26 2.12444 -0.00017 0.00002 -0.00111 -0.00111 2.12333 A27 2.13643 0.00067 -0.00192 0.00331 0.00139 2.13783 A28 2.01740 0.00027 -0.00080 0.00197 0.00117 2.01857 A29 2.15706 -0.00007 0.00019 -0.00070 -0.00052 2.15654 A30 2.10872 -0.00021 0.00061 -0.00126 -0.00065 2.10807 A31 1.83200 -0.00003 0.00025 -0.00081 -0.00056 1.83144 A32 1.91367 0.00001 0.00045 0.00119 0.00164 1.91531 A33 1.93141 0.00004 -0.00077 -0.00023 -0.00100 1.93041 A34 1.92171 0.00006 -0.00066 0.00036 -0.00030 1.92140 A35 1.94132 -0.00005 0.00065 -0.00060 0.00006 1.94138 A36 1.92191 -0.00002 0.00009 0.00009 0.00016 1.92208 A37 1.93348 0.00001 0.00150 -0.00253 -0.00093 1.93255 A38 1.95268 0.00009 0.00089 -0.00144 -0.00053 1.95215 A39 1.94513 -0.00039 0.00125 -0.00276 -0.00146 1.94366 A40 1.77080 -0.00020 0.00096 0.00076 0.00152 1.77232 A41 1.97374 0.00027 -0.00378 0.00485 0.00117 1.97490 A42 1.88086 0.00026 -0.00102 0.00157 0.00054 1.88140 A43 1.91735 0.00000 0.00217 -0.00028 0.00204 1.91939 A44 1.90898 0.00010 -0.00018 -0.00228 -0.00223 1.90675 A45 1.85763 -0.00000 -0.00507 -0.00126 -0.00647 1.85117 A46 1.78738 -0.00028 -0.00027 -0.00246 -0.00346 1.78392 A47 1.97917 0.00013 0.00041 0.00349 0.00417 1.98335 A48 2.01260 0.00004 0.00328 0.00260 0.00610 2.01870 A49 1.93606 -0.00041 0.00294 0.00026 0.00320 1.93925 A50 1.91131 0.00009 -0.00151 0.00275 0.00123 1.91253 A51 1.89709 0.00019 0.00082 0.00206 0.00295 1.90004 A52 1.77887 0.00032 0.00038 0.00219 0.00254 1.78141 A53 2.02935 0.00009 -0.00596 -0.00546 -0.01139 2.01797 A54 1.90622 -0.00028 0.00337 -0.00146 0.00188 1.90811 A55 1.94566 -0.00009 0.00226 -0.00246 0.00006 1.94572 A56 1.94580 -0.00020 0.00501 -0.00066 0.00456 1.95037 A57 1.93617 0.00018 -0.00160 0.00181 -0.00000 1.93617 A58 1.80536 0.00020 0.00043 0.00002 -0.00054 1.80482 A59 1.93716 0.00001 -0.00298 0.00382 0.00107 1.93823 A60 1.88919 -0.00010 -0.00299 -0.00265 -0.00530 1.88389 A61 1.87831 0.00008 -0.00096 0.00052 -0.00041 1.87790 A62 1.92078 0.00013 -0.00099 0.00340 0.00238 1.92315 A63 1.91142 0.00011 -0.00065 0.00251 0.00190 1.91332 A64 1.97374 -0.00018 0.00191 -0.00232 -0.00035 1.97338 A65 1.87607 0.00002 -0.00042 -0.00002 -0.00062 1.87546 A66 1.90238 -0.00015 0.00105 -0.00395 -0.00283 1.89955 A67 1.92009 -0.00013 0.00461 -0.00142 0.00309 1.92318 A68 1.89981 0.00008 -0.00098 -0.00061 -0.00163 1.89819 A69 1.93294 0.00005 -0.00060 0.00258 0.00202 1.93495 A70 1.98458 -0.00011 -0.00018 -0.00158 -0.00153 1.98305 A71 1.79914 0.00006 -0.00399 0.00107 -0.00315 1.79599 A72 1.92601 0.00005 0.00111 0.00016 0.00134 1.92735 A73 1.91133 0.00008 -0.00021 0.00092 0.00066 1.91199 A74 1.86697 0.00010 0.00163 0.00241 0.00405 1.87102 A75 1.96941 0.00006 -0.00057 0.00298 0.00241 1.97181 A76 2.02762 -0.00028 0.00218 -0.00445 -0.00228 2.02535 A77 1.79021 -0.00022 -0.00171 0.00063 -0.00105 1.78916 A78 1.90088 0.00026 -0.00149 -0.00249 -0.00398 1.89690 A79 1.88002 0.00007 0.00043 -0.00156 -0.00104 1.87897 A80 1.93627 0.00020 0.00017 -0.00001 0.00001 1.93627 A81 1.90586 -0.00007 -0.00068 0.00043 -0.00006 1.90580 A82 1.99973 -0.00080 0.00103 -0.00722 -0.00589 1.99384 A83 1.84760 0.00008 0.00077 0.00559 0.00563 1.85323 A84 1.89092 0.00053 -0.00178 0.00326 0.00176 1.89267 A85 1.91408 -0.00011 0.00107 -0.00237 -0.00131 1.91278 A86 1.92313 -0.00004 0.00036 -0.00174 -0.00138 1.92175 A87 1.89499 0.00002 -0.00117 0.00112 -0.00004 1.89494 A88 1.93022 0.00015 -0.00178 0.00173 -0.00005 1.93017 A89 1.91046 -0.00021 0.00180 -0.00044 0.00136 1.91182 A90 1.89043 0.00020 -0.00027 0.00174 0.00147 1.89190 A91 1.91860 0.00001 0.00075 -0.00009 0.00066 1.91926 A92 1.93620 -0.00023 0.00129 -0.00168 -0.00038 1.93582 A93 1.88964 -0.00002 -0.00467 -0.00197 -0.00664 1.88301 A94 1.90143 0.00017 -0.00112 0.00167 0.00053 1.90196 A95 1.92234 -0.00029 0.00239 -0.00071 0.00167 1.92401 A96 1.89556 0.00037 0.00141 0.00279 0.00420 1.89975 A97 1.94011 -0.00009 0.00019 -0.00042 -0.00022 1.93989 A98 2.06417 -0.00002 0.00018 -0.00008 0.00009 2.06426 A99 1.81609 0.00013 0.00004 0.00024 0.00026 1.81635 A100 1.85017 -0.00019 0.00113 -0.00036 0.00071 1.85088 A101 2.23472 0.00008 -0.00175 -0.00030 -0.00216 2.23256 A102 2.19796 0.00012 0.00097 0.00088 0.00174 2.19970 A103 2.04957 -0.00005 0.00005 -0.00006 -0.00002 2.04955 A104 2.08849 0.00112 0.00010 0.00691 0.00701 2.09550 A105 2.08606 -0.00106 -0.00081 -0.00676 -0.00757 2.07850 A106 2.09868 0.00000 -0.00079 -0.00114 -0.00255 2.09613 A107 2.07785 -0.00001 -0.00057 -0.00117 -0.00235 2.07551 A108 2.09892 -0.00003 -0.00041 -0.00122 -0.00224 2.09668 A109 2.07569 -0.00009 0.00056 -0.00081 -0.00026 2.07542 A110 2.05139 -0.00010 0.00056 -0.00106 -0.00051 2.05088 A111 2.15521 0.00018 -0.00118 0.00161 0.00042 2.15563 A112 1.94999 0.00036 -0.00163 0.00290 0.00127 1.95126 A113 1.93965 -0.00005 -0.00081 -0.00055 -0.00136 1.93829 A114 1.97834 -0.00000 -0.00095 0.00025 -0.00071 1.97764 A115 1.90998 -0.00031 0.00143 -0.00193 -0.00049 1.90949 A116 1.88699 0.00023 -0.00232 0.00362 0.00111 1.88810 A117 1.85035 -0.00003 0.00271 0.00177 0.00391 1.85426 A118 1.86216 -0.00045 0.00573 -0.00124 0.00450 1.86666 A119 1.85019 -0.00032 0.00179 0.00024 0.00203 1.85222 A120 1.87891 0.00077 -0.00510 0.00415 -0.00095 1.87796 A121 2.16186 -0.00192 -0.00632 -0.00974 -0.01606 2.14579 A122 2.08338 -0.00058 0.00069 -0.00061 0.00008 2.08346 A123 2.10613 0.00008 0.00050 0.00249 0.00300 2.10912 A124 2.22413 -0.00041 0.00277 0.00154 0.00431 2.22843 A125 1.79367 -0.00054 0.00289 -0.00012 0.00276 1.79643 A126 2.02509 0.00001 0.00004 -0.00053 -0.00049 2.02460 A127 1.77517 0.00047 -0.00001 0.00264 0.00263 1.77780 A128 2.00424 0.00091 -0.00151 0.00346 0.00193 2.00618 A129 1.79605 0.00076 -0.00179 0.00318 0.00138 1.79743 A130 2.03420 -0.00151 0.00061 -0.00768 -0.00707 2.02713 A131 2.00858 -0.00017 -0.00150 -0.00289 -0.00439 2.00419 A132 1.78119 0.00010 -0.00153 0.00023 -0.00132 1.77987 A133 1.81273 0.00007 0.00169 0.00144 0.00313 1.81586 A134 2.06207 0.00002 -0.00017 0.00010 -0.00008 2.06199 A135 2.00691 -0.00031 0.00020 -0.00222 -0.00201 2.00490 A136 1.75442 0.00038 0.00171 0.00444 0.00615 1.76057 A137 2.01843 0.00006 0.00296 0.00268 0.00565 2.02407 A138 1.81780 0.00041 -0.00728 -0.00294 -0.01021 1.80760 A139 1.71560 -0.00004 -0.00000 0.00120 0.00125 1.71685 A140 2.05084 -0.00010 0.00311 0.00248 0.00561 2.05645 A141 2.02266 -0.00018 -0.00518 -0.00673 -0.01193 2.01073 A142 1.79348 -0.00012 0.00590 0.00334 0.00925 1.80273 D1 -3.14156 0.00032 0.00312 0.00252 0.00565 -3.13591 D2 0.00915 -0.00024 -0.00297 -0.00075 -0.00371 0.00544 D3 -3.13982 -0.00031 -0.00337 -0.00205 -0.00542 3.13794 D4 -0.00730 0.00025 0.00269 0.00120 0.00390 -0.00341 D5 -3.09993 -0.00021 0.00001 -0.00394 -0.00387 -3.10380 D6 0.01317 -0.00056 -0.00810 -0.00538 -0.01347 -0.00030 D7 3.09898 0.00003 0.00092 -0.00089 0.00003 3.09902 D8 -0.01555 -0.00012 -0.00773 -0.00948 -0.01715 -0.03271 D9 -0.01543 0.00036 0.00869 0.00042 0.00911 -0.00632 D10 -3.12997 0.00021 0.00004 -0.00816 -0.00807 -3.13804 D11 -0.00069 0.00003 0.00059 0.00034 0.00094 0.00024 D12 -3.13763 -0.00015 0.00388 -0.00526 -0.00138 -3.13901 D13 3.13398 -0.00017 -0.00275 -0.00273 -0.00547 3.12852 D14 -0.00295 -0.00035 0.00055 -0.00833 -0.00778 -0.01073 D15 0.00309 -0.00003 -0.00101 0.00012 -0.00089 0.00219 D16 -3.13135 -0.00014 -0.00006 -0.00100 -0.00106 -3.13241 D17 -3.12974 0.00022 0.00323 0.00400 0.00722 -3.12253 D18 0.01900 0.00012 0.00417 0.00288 0.00705 0.02605 D19 -0.00604 0.00056 0.00451 0.00848 0.01300 0.00695 D20 3.12709 0.00031 0.00042 0.00472 0.00515 3.13224 D21 -0.00479 0.00009 0.00120 -0.00006 0.00112 -0.00367 D22 3.13107 0.00031 -0.00285 0.00683 0.00398 3.13504 D23 0.01028 0.00000 -0.00512 0.00472 -0.00041 0.00987 D24 3.12556 0.00016 0.00317 0.01304 0.01628 -3.14135 D25 -3.12657 -0.00017 -0.00177 -0.00098 -0.00277 -3.12934 D26 -0.01129 -0.00002 0.00652 0.00734 0.01392 0.00263 D27 0.00032 -0.00008 -0.00040 -0.00079 -0.00119 -0.00086 D28 3.13501 0.00001 -0.00131 0.00030 -0.00102 3.13398 D29 -3.08176 0.00023 0.01073 0.01686 0.02754 -3.05422 D30 -0.07314 -0.00010 -0.01034 -0.01341 -0.02370 -0.09684 D31 0.06699 0.00013 0.01168 0.01574 0.02736 0.09436 D32 3.07561 -0.00020 -0.00939 -0.01453 -0.02387 3.05174 D33 -0.00321 0.00002 0.00094 -0.00047 0.00047 -0.00274 D34 -3.12003 0.00003 -0.00087 -0.00140 -0.00227 -3.12229 D35 3.12364 -0.00000 0.00207 -0.00280 -0.00073 3.12291 D36 0.00683 0.00001 0.00026 -0.00373 -0.00347 0.00336 D37 -0.91991 0.00004 0.00391 0.00430 0.00821 -0.91170 D38 1.08728 0.00005 0.00408 0.00420 0.00829 1.09557 D39 -3.04902 0.00001 0.00452 0.00375 0.00827 -3.04075 D40 2.23643 0.00006 0.00278 0.00663 0.00941 2.24584 D41 -2.03957 0.00007 0.00295 0.00654 0.00950 -2.03007 D42 0.10731 0.00003 0.00339 0.00609 0.00948 0.11679 D43 3.02658 -0.00001 -0.00551 -0.00152 -0.00703 3.01955 D44 0.24887 0.00021 -0.00334 -0.00033 -0.00368 0.24519 D45 -0.13790 -0.00002 -0.00388 -0.00063 -0.00450 -0.14240 D46 -2.91561 0.00020 -0.00171 0.00057 -0.00115 -2.91676 D47 -0.03679 0.00006 -0.00036 0.00141 0.00105 -0.03574 D48 3.10835 0.00009 -0.00027 0.00238 0.00211 3.11046 D49 3.11661 -0.00002 0.00051 0.00003 0.00055 3.11715 D50 -0.02144 0.00002 0.00060 0.00100 0.00160 -0.01984 D51 -2.98415 -0.00006 0.00429 0.00068 0.00496 -2.97918 D52 -0.20592 0.00019 0.00235 0.00244 0.00478 -0.20113 D53 0.14581 0.00002 0.00343 0.00205 0.00548 0.15129 D54 2.92404 0.00027 0.00149 0.00381 0.00530 2.92934 D55 -3.12036 -0.00019 0.01574 0.00023 0.01598 -3.10439 D56 0.01760 -0.00007 0.01427 0.00328 0.01755 0.03515 D57 0.01765 -0.00023 0.01566 -0.00075 0.01491 0.03256 D58 -3.12757 -0.00011 0.01419 0.00229 0.01648 -3.11109 D59 -2.21880 -0.00005 -0.00392 -0.00604 -0.00996 -2.22876 D60 2.03511 -0.00000 -0.00415 -0.00454 -0.00868 2.02643 D61 -0.10023 -0.00003 -0.00381 -0.00464 -0.00845 -0.10868 D62 0.92658 -0.00001 -0.00383 -0.00500 -0.00883 0.91774 D63 -1.10270 0.00004 -0.00406 -0.00349 -0.00755 -1.11025 D64 3.04514 0.00001 -0.00372 -0.00360 -0.00732 3.03782 D65 3.12967 -0.00003 0.00070 -0.00169 -0.00099 3.12868 D66 0.03405 0.00011 0.00236 0.00520 0.00756 0.04161 D67 -0.00841 -0.00014 0.00213 -0.00464 -0.00252 -0.01092 D68 -3.10403 -0.00001 0.00378 0.00225 0.00603 -3.09800 D69 -0.56084 0.00012 0.00481 0.00811 0.01295 -0.54788 D70 -2.59412 0.00002 0.00513 0.00367 0.00880 -2.58532 D71 1.61828 0.00010 0.00385 0.00675 0.01058 1.62886 D72 1.51476 0.00012 0.00701 0.00574 0.01276 1.52752 D73 -0.51852 0.00002 0.00733 0.00130 0.00860 -0.50992 D74 -2.58931 0.00010 0.00605 0.00439 0.01038 -2.57893 D75 -2.75885 0.00043 0.00465 0.01006 0.01475 -2.74410 D76 1.49105 0.00033 0.00497 0.00561 0.01060 1.50165 D77 -0.57973 0.00041 0.00369 0.00870 0.01237 -0.56736 D78 -2.02963 0.00011 -0.01271 0.00408 -0.00866 -2.03829 D79 0.09559 0.00021 -0.01342 0.00725 -0.00618 0.08941 D80 2.19619 -0.00008 -0.01124 0.00088 -0.01035 2.18585 D81 2.19175 0.00017 -0.01540 0.00724 -0.00819 2.18356 D82 -1.96621 0.00027 -0.01610 0.01041 -0.00571 -1.97192 D83 0.13439 -0.00001 -0.01392 0.00404 -0.00988 0.12451 D84 0.11450 -0.00014 -0.01123 0.00077 -0.01046 0.10404 D85 2.23972 -0.00004 -0.01194 0.00394 -0.00798 2.23174 D86 -1.94286 -0.00032 -0.00975 -0.00243 -0.01215 -1.95501 D87 -0.85279 0.00027 0.00059 -0.00992 -0.00928 -0.86207 D88 1.33898 0.00017 0.00091 -0.01171 -0.01079 1.32819 D89 -3.00155 0.00022 -0.00058 -0.00742 -0.00805 -3.00959 D90 0.28267 -0.00004 0.03490 0.03181 0.06670 0.34937 D91 -1.81025 0.00013 0.02762 0.03382 0.06157 -1.74867 D92 2.45053 0.00014 0.03224 0.03517 0.06754 2.51807 D93 2.30978 -0.00006 0.03548 0.02783 0.06324 2.37303 D94 0.21687 0.00011 0.02820 0.02984 0.05811 0.27498 D95 -1.80553 0.00011 0.03282 0.03119 0.06408 -1.74146 D96 -1.79337 -0.00012 0.03955 0.03134 0.07078 -1.72259 D97 2.39691 0.00005 0.03227 0.03335 0.06565 2.46255 D98 0.37450 0.00005 0.03689 0.03470 0.07161 0.44611 D99 -2.78919 -0.00003 -0.01795 -0.01604 -0.03411 -2.82330 D100 -0.65327 -0.00011 -0.01591 -0.01902 -0.03500 -0.68827 D101 1.43194 -0.00006 -0.01726 -0.01896 -0.03616 1.39577 D102 1.46085 0.00006 -0.02022 -0.01353 -0.03377 1.42708 D103 -2.68642 -0.00001 -0.01818 -0.01650 -0.03466 -2.72108 D104 -0.60121 0.00003 -0.01953 -0.01644 -0.03582 -0.63703 D105 -0.69698 0.00007 -0.02239 -0.01763 -0.04005 -0.73703 D106 1.43894 -0.00001 -0.02036 -0.02060 -0.04094 1.39800 D107 -2.75904 0.00004 -0.02170 -0.02054 -0.04210 -2.80114 D108 -2.90960 -0.00000 -0.09770 -0.05696 -0.15466 -3.06426 D109 -0.79955 0.00008 -0.09821 -0.05607 -0.15403 -0.95358 D110 1.25340 -0.00016 -0.09589 -0.05477 -0.15091 1.10248 D111 2.88074 0.00011 0.00037 -0.01418 -0.01381 2.86693 D112 0.76405 0.00012 -0.00315 -0.01492 -0.01807 0.74598 D113 -1.30699 0.00010 -0.00132 -0.00996 -0.01128 -1.31827 D114 -1.35128 -0.00015 0.00327 -0.01161 -0.00833 -1.35961 D115 2.81521 -0.00015 -0.00025 -0.01234 -0.01259 2.80263 D116 0.74418 -0.00017 0.00159 -0.00739 -0.00580 0.73837 D117 0.80513 -0.00000 -0.00182 -0.01744 -0.01927 0.78587 D118 -1.31156 0.00001 -0.00534 -0.01818 -0.02352 -1.33508 D119 2.90059 -0.00002 -0.00350 -0.01323 -0.01674 2.88385 D120 1.26336 -0.00008 -0.00460 -0.03288 -0.03745 1.22592 D121 -0.93550 0.00025 -0.00471 -0.03075 -0.03548 -0.97098 D122 -2.93540 -0.00002 -0.00391 -0.02918 -0.03310 -2.96849 D123 2.39224 0.00004 -0.03366 -0.03361 -0.06710 2.32513 D124 0.22867 0.00028 -0.03494 -0.02739 -0.06227 0.16641 D125 -1.85381 0.00003 -0.03386 -0.03107 -0.06485 -1.91866 D126 -1.79814 -0.00006 -0.02828 -0.03686 -0.06505 -1.86318 D127 2.32149 0.00018 -0.02956 -0.03064 -0.06021 2.26128 D128 0.23900 -0.00007 -0.02848 -0.03431 -0.06279 0.17621 D129 0.25805 0.00001 -0.03279 -0.03366 -0.06643 0.19162 D130 -1.90551 0.00025 -0.03407 -0.02744 -0.06159 -1.96710 D131 2.29519 -0.00000 -0.03299 -0.03112 -0.06417 2.23102 D132 0.66813 0.00029 0.02835 0.05335 0.08173 0.74986 D133 -1.50512 0.00027 0.02886 0.05244 0.08087 -1.42425 D134 2.80819 0.00009 0.03159 0.05190 0.08389 2.89208 D135 1.08038 0.00006 -0.00055 0.01794 0.01739 1.09777 D136 -3.08371 -0.00000 -0.00015 0.01495 0.01481 -3.06890 D137 -0.99016 -0.00005 0.00083 0.01654 0.01737 -0.97279 D138 -1.02080 -0.00000 0.00010 0.01643 0.01647 -1.00433 D139 1.09830 -0.00007 0.00050 0.01344 0.01389 1.11219 D140 -3.09134 -0.00012 0.00147 0.01503 0.01645 -3.07489 D141 -3.10634 0.00019 -0.00129 0.02064 0.01941 -3.08693 D142 -0.98724 0.00012 -0.00089 0.01765 0.01682 -0.97042 D143 1.10631 0.00007 0.00008 0.01924 0.01938 1.12569 D144 -1.68977 -0.00025 0.01766 -0.01048 0.00721 -1.68256 D145 0.34601 -0.00009 0.01593 -0.00855 0.00738 0.35339 D146 2.49119 -0.00039 0.01861 -0.01374 0.00489 2.49608 D147 -2.98533 -0.00016 0.01557 0.00537 0.02092 -2.96441 D148 1.18355 -0.00013 0.01455 0.00546 0.01999 1.20354 D149 -0.91050 -0.00010 0.01149 0.00370 0.01517 -0.89534 D150 1.15080 0.00002 0.01047 0.00876 0.01920 1.16999 D151 -0.96351 0.00006 0.00945 0.00884 0.01827 -0.94524 D152 -3.05757 0.00009 0.00639 0.00708 0.01344 -3.04412 D153 -0.86072 -0.00002 0.01488 0.00828 0.02321 -0.83751 D154 -2.97502 0.00001 0.01386 0.00837 0.02228 -2.95274 D155 1.21410 0.00005 0.01081 0.00660 0.01745 1.23156 D156 -1.26006 0.00011 -0.00111 -0.00632 -0.00758 -1.26764 D157 0.79298 0.00002 0.00179 -0.00619 -0.00479 0.78819 D158 2.91824 -0.00005 -0.00022 -0.00736 -0.00775 2.91049 D159 2.94938 0.00019 -0.03083 -0.01554 -0.04637 2.90300 D160 -0.16010 0.00001 -0.04106 -0.02570 -0.06676 -0.22686 D161 -1.19367 0.00018 -0.02840 -0.01548 -0.04390 -1.23757 D162 1.98004 -0.00000 -0.03863 -0.02565 -0.06429 1.91575 D163 0.81583 -0.00009 -0.03027 -0.01913 -0.04939 0.76644 D164 -2.29364 -0.00027 -0.04050 -0.02930 -0.06978 -2.36342 D165 1.37000 0.00020 -0.01230 0.01280 0.00052 1.37053 D166 -0.68468 0.00021 -0.01075 0.00992 -0.00078 -0.68546 D167 -2.84280 0.00053 -0.01160 0.01600 0.00442 -2.83838 D168 1.45818 0.00031 0.01677 0.02073 0.03753 1.49571 D169 -1.31191 0.00031 0.01879 0.02048 0.03930 -1.27261 D170 -2.69172 -0.00004 0.01825 0.01331 0.03182 -2.65990 D171 0.82138 -0.00003 0.02027 0.01305 0.03359 0.85497 D172 -0.63367 -0.00006 0.01863 0.01815 0.03649 -0.59717 D173 2.87944 -0.00006 0.02065 0.01790 0.03826 2.91769 D174 1.36895 0.00020 0.01739 0.02779 0.04514 1.41409 D175 -0.65067 0.00012 0.01681 0.02648 0.04342 -0.60725 D176 -2.80345 0.00073 0.01610 0.03000 0.04617 -2.75729 D177 1.49034 -0.00001 0.02299 0.01674 0.03972 1.53006 D178 -0.59869 0.00024 0.02133 0.01919 0.04053 -0.55816 D179 -2.70456 0.00006 0.02259 0.01629 0.03888 -2.66567 D180 -1.51336 -0.00045 -0.05718 -0.06126 -0.11844 -1.63179 D181 0.58495 -0.00063 -0.05770 -0.06301 -0.12073 0.46423 D182 2.66595 -0.00037 -0.05682 -0.05971 -0.11651 2.54943 D183 2.99892 -0.00011 0.00279 -0.00125 0.00154 3.00046 D184 0.79713 -0.00087 0.00250 -0.00525 -0.00276 0.79437 D185 -1.42878 0.00069 0.00169 0.00289 0.00458 -1.42420 D186 -1.69465 0.00014 0.00212 0.00268 0.00480 -1.68984 D187 0.52053 0.00033 0.00339 0.00410 0.00748 0.52801 D188 2.74910 -0.00042 0.00179 -0.00105 0.00074 2.74984 D189 -3.13262 0.00012 -0.00415 -0.00218 -0.00632 -3.13895 D190 0.89489 0.00013 -0.00173 -0.00059 -0.00233 0.89255 D191 -0.92344 -0.00033 -0.00357 -0.00581 -0.00938 -0.93282 D192 0.14116 0.00016 -0.01927 -0.01210 -0.03136 0.10980 D193 -2.13642 -0.00009 -0.01945 -0.01491 -0.03436 -2.17079 D194 2.30575 -0.00005 -0.02406 -0.01815 -0.04222 2.26353 D195 -3.11526 0.00020 0.04786 0.03070 0.07856 -3.03669 D196 -1.26163 -0.00002 0.05042 0.03226 0.08268 -1.17894 D197 0.94791 0.00078 0.04743 0.03422 0.08165 1.02956 D198 2.99730 0.00029 0.01101 0.01572 0.02673 3.02403 D199 0.77562 0.00041 0.01439 0.01927 0.03366 0.80928 D200 -1.42208 0.00050 0.01287 0.01853 0.03141 -1.39067 D201 2.35509 0.00063 0.04943 0.04837 0.09785 2.45293 D202 0.09687 0.00026 0.04947 0.04546 0.09498 0.19185 D203 -2.14605 0.00067 0.04928 0.04984 0.09902 -2.04703 D204 -1.95829 0.00001 -0.02227 -0.01615 -0.03840 -1.99670 D205 0.25194 -0.00035 -0.02276 -0.02020 -0.04296 0.20899 D206 2.48629 -0.00023 -0.02159 -0.01813 -0.03973 2.44656 D207 2.60092 0.00047 0.00281 0.01332 0.01613 2.61705 D208 -1.52072 0.00043 0.00381 0.01403 0.01790 -1.50283 D209 0.73969 0.00008 0.00917 0.01533 0.02445 0.76414 Item Value Threshold Converged? Maximum Force 0.002066 0.002500 YES RMS Force 0.000333 0.001667 YES Maximum Displacement 1.488146 0.010000 NO RMS Displacement 0.257865 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 8.009192 3.931240 -2.279004 2 1 0 2.628346 1.743252 0.492663 3 1 0 -9.361406 -1.351899 -1.537099 4 1 0 -6.996043 -1.386998 -0.936688 5 1 0 -7.202964 2.443737 0.745936 6 1 0 -10.397561 0.984067 -1.479982 7 1 0 -10.645596 0.250586 0.093170 8 1 0 4.326921 -2.611387 0.656350 9 1 0 -4.416545 -0.443031 2.777355 10 1 0 4.411465 -0.280890 1.230429 11 1 0 -5.811440 1.360250 2.164096 12 1 0 3.851984 -2.057604 -2.140963 13 1 0 -3.038763 -0.295407 0.048409 14 1 0 5.518277 0.273106 -1.564524 15 1 0 -5.136274 1.052592 -0.714828 16 1 0 2.255550 -3.248555 -0.612026 17 1 0 1.877435 -1.686939 0.175642 18 1 0 -4.040354 -2.703285 1.628131 19 1 0 -2.372122 -2.058071 1.703428 20 1 0 5.473977 7.166665 -0.474167 21 1 0 4.081077 6.387424 0.234392 22 1 0 -11.452203 4.028348 0.436699 23 1 0 -11.576479 2.410562 -0.179087 24 1 0 6.388090 -2.886425 -0.200319 25 1 0 -2.464201 1.318775 1.805975 26 1 0 -4.246833 2.919350 1.867819 27 6 0 7.069043 3.903298 -1.732717 28 6 0 3.462346 2.331799 0.136992 29 6 0 4.765988 3.923445 -0.394793 30 6 0 5.374048 2.767971 -0.891324 31 6 0 5.451067 5.132756 -0.638669 32 6 0 -8.940109 -0.519475 -0.982370 33 6 0 -7.640152 -0.562204 -0.666517 34 6 0 -7.736965 1.603418 0.317146 35 6 0 -9.054140 1.738266 0.047430 36 6 0 -9.660947 3.041945 0.418315 37 6 0 -9.856046 0.617189 -0.590035 38 6 0 4.687685 -1.964750 -0.157167 39 6 0 -3.976204 0.146760 1.967277 40 6 0 5.047923 -0.553645 0.381173 41 6 0 -5.015871 1.179095 1.434201 42 6 0 3.561767 -1.631688 -1.173141 43 6 0 -3.757675 -0.759446 0.739699 44 6 0 4.714967 0.343078 -0.820467 45 6 0 -5.558749 0.510394 0.148338 46 6 0 2.206951 -2.163453 -0.753090 47 6 0 -3.270630 -2.142729 1.089083 48 7 0 6.526793 2.692256 -1.566588 49 7 0 6.613006 5.095581 -1.317711 50 7 0 3.569519 3.632777 0.240048 51 7 0 4.522495 1.737701 -0.532778 52 7 0 -7.010588 0.458084 0.069582 53 7 0 4.984744 6.326951 -0.206969 54 7 0 -11.009043 3.158230 0.184442 55 8 0 8.584907 -0.549046 1.954944 56 8 0 6.432901 -0.945591 3.189982 57 8 0 -0.912654 -1.228830 -2.839543 58 8 0 -2.375007 -5.106289 -1.106861 59 8 0 -9.023210 3.975254 0.907320 60 8 0 7.233446 -2.744894 1.473957 61 8 0 -0.643800 -0.850669 -0.289864 62 8 0 -1.152009 -4.321526 1.069548 63 8 0 3.486044 -0.200627 -1.278831 64 8 0 -5.059910 -0.822245 0.153437 65 8 0 5.739935 -2.571500 -0.865435 66 8 0 -2.816969 0.738355 2.502071 67 8 0 -4.380791 2.398567 1.060140 68 8 0 6.419562 -0.362598 0.749897 69 8 0 1.257834 -1.877897 -1.806514 70 8 0 -2.973701 -2.860648 -0.140168 71 8 0 -0.758728 -3.263629 -1.308611 72 15 0 7.173342 -1.295045 1.805210 73 15 0 -0.293346 -1.701454 -1.440957 74 15 0 -1.779726 -3.915276 -0.202783 75 1 0 9.193594 -0.779988 1.233125 76 1 0 6.537512 -1.666120 3.833252 77 1 0 -0.669633 -1.806467 -3.582672 78 1 0 -2.316134 -5.942976 -0.617693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0786402 0.0205580 0.0176595 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7056.8372604538 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61701067 A.U. after 15 cycles Convg = 0.2564D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003092683 RMS 0.000419053 Step number 19 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.55D-01 RLast= 5.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00258 0.00280 0.00380 0.00506 Eigenvalues --- 0.00569 0.00900 0.01033 0.01203 0.01337 Eigenvalues --- 0.01400 0.01730 0.01837 0.01888 0.01961 Eigenvalues --- 0.01984 0.02107 0.02191 0.02229 0.02229 Eigenvalues --- 0.02276 0.02323 0.02350 0.02375 0.02398 Eigenvalues --- 0.02469 0.02514 0.02573 0.02612 0.02719 Eigenvalues --- 0.02856 0.02865 0.02885 0.02987 0.03159 Eigenvalues --- 0.03203 0.03215 0.03366 0.03652 0.03814 Eigenvalues --- 0.03893 0.04199 0.04319 0.04439 0.04478 Eigenvalues --- 0.04794 0.04911 0.05007 0.05075 0.05097 Eigenvalues --- 0.05167 0.05291 0.05332 0.05380 0.05413 Eigenvalues --- 0.05423 0.05448 0.05496 0.05520 0.05545 Eigenvalues --- 0.05583 0.05636 0.05728 0.05780 0.05798 Eigenvalues --- 0.05924 0.05974 0.06058 0.06133 0.06561 Eigenvalues --- 0.06812 0.07125 0.07582 0.07694 0.07995 Eigenvalues --- 0.08486 0.08578 0.09948 0.10187 0.10479 Eigenvalues --- 0.11126 0.11618 0.11636 0.12798 0.13569 Eigenvalues --- 0.13759 0.13841 0.13943 0.14159 0.14318 Eigenvalues --- 0.14475 0.14932 0.15068 0.15307 0.15536 Eigenvalues --- 0.15807 0.15961 0.15975 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16009 0.16017 0.16043 0.16257 0.16449 Eigenvalues --- 0.16583 0.16613 0.17029 0.17284 0.17814 Eigenvalues --- 0.18668 0.19689 0.20017 0.20305 0.20709 Eigenvalues --- 0.21421 0.21558 0.21732 0.21856 0.21938 Eigenvalues --- 0.22029 0.22205 0.22306 0.22794 0.22922 Eigenvalues --- 0.23349 0.23443 0.23613 0.23670 0.24345 Eigenvalues --- 0.24902 0.24980 0.24995 0.25000 0.25001 Eigenvalues --- 0.25009 0.25029 0.25077 0.25392 0.25595 Eigenvalues --- 0.25765 0.27267 0.27408 0.27887 0.27983 Eigenvalues --- 0.28193 0.28238 0.28505 0.33774 0.33931 Eigenvalues --- 0.34054 0.34070 0.34097 0.34103 0.34207 Eigenvalues --- 0.34237 0.34288 0.34293 0.34347 0.34374 Eigenvalues --- 0.34478 0.34501 0.34623 0.36914 0.37183 Eigenvalues --- 0.37629 0.38140 0.38985 0.39777 0.40072 Eigenvalues --- 0.40358 0.41070 0.41386 0.41991 0.43235 Eigenvalues --- 0.43895 0.44067 0.44794 0.48394 0.48532 Eigenvalues --- 0.49099 0.49429 0.50010 0.50362 0.50706 Eigenvalues --- 0.50963 0.51292 0.51536 0.51780 0.51907 Eigenvalues --- 0.53093 0.53357 0.54263 0.55200 0.55476 Eigenvalues --- 0.55765 0.56644 0.57488 0.58527 0.60845 Eigenvalues --- 0.61109 0.61136 0.61844 0.64193 0.65118 Eigenvalues --- 0.65674 0.71532 0.76705 0.76815 0.76962 Eigenvalues --- 0.78321 0.90289 0.93554 0.94272 0.94840 Eigenvalues --- 0.95196 0.98005 0.99237 0.99413 0.99501 Eigenvalues --- 1.00038 1.00910 1.012121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.668 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.08514 -0.08514 Cosine: 0.989 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.17844123 RMS(Int)= 0.00524060 Iteration 2 RMS(Cart)= 0.01616307 RMS(Int)= 0.00005310 Iteration 3 RMS(Cart)= 0.00008995 RMS(Int)= 0.00004780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004780 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05545 0.00033 0.00000 0.00077 0.00077 2.05622 R2 2.04269 0.00027 -0.00002 0.00047 0.00045 2.04314 R3 2.05115 0.00042 -0.00007 0.00023 0.00016 2.05132 R4 2.04244 0.00047 -0.00009 0.00014 0.00004 2.04248 R5 2.04855 0.00012 0.00002 0.00014 0.00016 2.04871 R6 2.08714 0.00001 -0.00000 0.00005 0.00004 2.08718 R7 2.09116 -0.00006 0.00009 0.00056 0.00065 2.09182 R8 2.07878 -0.00023 0.00009 -0.00054 -0.00045 2.07833 R9 2.06835 0.00045 -0.00004 0.00123 0.00119 2.06954 R10 2.07071 -0.00018 -0.00002 -0.00052 -0.00054 2.07016 R11 2.06879 -0.00014 0.00005 -0.00008 -0.00003 2.06876 R12 2.07208 -0.00008 0.00003 -0.00006 -0.00003 2.07205 R13 2.07874 -0.00071 -0.00010 -0.00321 -0.00331 2.07543 R14 2.07339 -0.00009 -0.00001 -0.00038 -0.00039 2.07300 R15 2.08515 -0.00004 -0.00011 -0.00099 -0.00110 2.08405 R16 2.06984 0.00010 -0.00003 0.00014 0.00011 2.06995 R17 2.06853 0.00001 0.00003 0.00033 0.00036 2.06889 R18 2.06774 -0.00007 -0.00003 -0.00032 -0.00035 2.06739 R19 2.06310 -0.00003 -0.00006 -0.00052 -0.00058 2.06251 R20 1.90465 0.00043 -0.00000 0.00063 0.00063 1.90528 R21 1.90391 0.00043 -0.00000 0.00061 0.00061 1.90452 R22 1.90584 0.00048 -0.00003 0.00049 0.00047 1.90631 R23 1.90210 0.00049 -0.00003 0.00050 0.00047 1.90258 R24 1.85315 -0.00021 0.00007 -0.00083 -0.00076 1.85239 R25 1.83788 0.00068 -0.00018 0.00013 -0.00004 1.83784 R26 1.83362 -0.00016 -0.00002 -0.00067 -0.00068 1.83294 R27 2.52705 0.00002 -0.00001 0.00002 0.00002 2.52707 R28 2.53656 0.00005 0.00001 0.00020 0.00021 2.53676 R29 2.47450 -0.00023 0.00004 -0.00013 -0.00009 2.47441 R30 2.62220 0.00041 -0.00002 0.00067 0.00066 2.62287 R31 2.63981 -0.00011 0.00007 0.00029 0.00036 2.64016 R32 2.66662 -0.00009 0.00002 -0.00009 -0.00008 2.66654 R33 2.61783 0.00019 -0.00009 -0.00052 -0.00062 2.61721 R34 2.52866 -0.00010 0.00006 0.00035 0.00042 2.52908 R35 2.61518 0.00052 -0.00005 0.00061 0.00056 2.61574 R36 2.54418 -0.00011 0.00000 -0.00021 -0.00021 2.54397 R37 2.55632 0.00067 0.00004 0.00142 0.00146 2.55778 R38 2.52932 -0.00005 0.00003 0.00014 0.00017 2.52950 R39 2.85647 -0.00000 0.00000 0.00004 0.00004 2.85651 R40 2.65853 -0.00027 -0.00011 -0.00158 -0.00170 2.65683 R41 2.55350 0.00027 -0.00002 0.00037 0.00035 2.55385 R42 2.60529 0.00030 0.00004 0.00080 0.00084 2.60613 R43 2.80632 -0.00016 -0.00013 -0.00170 -0.00183 2.80450 R44 2.86979 0.00015 0.00001 0.00060 0.00061 2.87040 R45 2.59491 0.00010 -0.00008 -0.00088 -0.00096 2.59395 R46 2.32744 0.00052 0.00005 0.00108 0.00112 2.32856 R47 2.93413 0.00100 -0.00010 -0.00054 -0.00064 2.93350 R48 2.93415 -0.00012 -0.00014 -0.00180 -0.00193 2.93222 R49 2.65708 -0.00083 0.00023 0.00066 0.00089 2.65797 R50 2.94627 -0.00028 -0.00055 -0.00432 -0.00490 2.94137 R51 2.91282 -0.00039 -0.00027 -0.00247 -0.00270 2.91012 R52 2.65896 -0.00008 0.00006 0.00030 0.00036 2.65932 R53 2.90238 -0.00005 0.00001 -0.00027 -0.00028 2.90210 R54 2.70821 0.00059 -0.00021 -0.00245 -0.00266 2.70555 R55 2.92470 0.00015 0.00019 0.00201 0.00214 2.92684 R56 2.69268 -0.00122 -0.00006 -0.00364 -0.00370 2.68899 R57 2.86263 0.00012 0.00007 0.00129 0.00135 2.86399 R58 2.71545 -0.00020 -0.00006 -0.00032 -0.00037 2.71509 R59 2.84889 0.00028 0.00013 0.00220 0.00234 2.85122 R60 2.70136 0.00061 0.00003 0.00165 0.00175 2.70311 R61 2.71541 0.00076 0.00007 0.00257 0.00264 2.71805 R62 2.68312 -0.00058 0.00001 -0.00087 -0.00087 2.68225 R63 2.74939 0.00100 0.00023 0.00445 0.00469 2.75407 R64 2.68899 -0.00081 0.00025 -0.00104 -0.00080 2.68819 R65 2.73330 -0.00002 -0.00008 -0.00099 -0.00107 2.73223 R66 2.74800 0.00050 0.00027 0.00271 0.00298 2.75098 R67 3.03032 -0.00096 -0.00005 -0.00149 -0.00155 3.02877 R68 1.83688 0.00021 -0.00008 -0.00067 -0.00075 1.83613 R69 3.04003 -0.00114 0.00014 -0.00013 0.00001 3.04004 R70 1.83596 0.00064 -0.00010 -0.00020 -0.00030 1.83566 R71 3.02531 -0.00238 0.00005 -0.00250 -0.00244 3.02286 R72 1.83699 0.00019 -0.00010 -0.00084 -0.00094 1.83605 R73 3.04136 -0.00059 -0.00031 -0.00307 -0.00338 3.03798 R74 1.83488 0.00059 -0.00012 -0.00041 -0.00052 1.83436 R75 2.81271 -0.00006 -0.00011 -0.00144 -0.00155 2.81116 R76 2.78481 0.00004 0.00011 0.00061 0.00072 2.78553 R77 2.78880 0.00030 -0.00006 -0.00025 -0.00030 2.78850 R78 3.01844 0.00136 -0.00012 0.00065 0.00053 3.01896 R79 3.03001 -0.00162 -0.00004 -0.00240 -0.00244 3.02756 R80 3.01276 -0.00013 -0.00032 -0.00251 -0.00283 3.00992 R81 3.09043 0.00210 -0.00095 -0.00482 -0.00577 3.08466 R82 3.09934 0.00026 0.00062 0.00431 0.00493 3.10427 A1 2.02211 0.00000 0.00002 0.00017 0.00019 2.02229 A2 2.01100 0.00002 -0.00003 -0.00023 -0.00027 2.01072 A3 2.25008 -0.00002 0.00001 0.00006 0.00006 2.25014 A4 2.18732 0.00002 0.00015 0.00126 0.00140 2.18872 A5 2.11201 -0.00006 -0.00013 -0.00127 -0.00140 2.11060 A6 1.98322 0.00004 -0.00005 -0.00015 -0.00019 1.98303 A7 2.02207 -0.00006 -0.00005 -0.00072 -0.00076 2.02130 A8 1.94474 0.00002 0.00001 0.00009 0.00009 1.94483 A9 2.31628 0.00005 0.00003 0.00063 0.00066 2.31694 A10 2.21575 0.00012 0.00002 0.00061 0.00062 2.21637 A11 1.82953 0.00003 -0.00004 -0.00011 -0.00014 1.82939 A12 2.23790 -0.00015 0.00003 -0.00050 -0.00048 2.23742 A13 2.07431 0.00007 0.00003 0.00054 0.00057 2.07488 A14 2.13416 -0.00005 -0.00001 -0.00029 -0.00029 2.13387 A15 2.07470 -0.00002 -0.00002 -0.00027 -0.00029 2.07441 A16 2.06360 -0.00005 -0.00001 -0.00023 -0.00023 2.06336 A17 2.06480 -0.00007 0.00005 0.00009 0.00014 2.06493 A18 2.15468 0.00012 -0.00004 0.00011 0.00006 2.15475 A19 2.14621 0.00012 0.00001 0.00119 0.00121 2.14742 A20 2.00154 -0.00022 0.00002 -0.00116 -0.00114 2.00040 A21 2.13525 0.00009 -0.00003 -0.00003 -0.00007 2.13518 A22 2.07347 -0.00006 0.00013 0.00053 0.00066 2.07413 A23 2.04370 0.00005 -0.00015 -0.00113 -0.00127 2.04243 A24 2.16596 0.00002 0.00002 0.00058 0.00059 2.16655 A25 2.02202 -0.00011 -0.00002 -0.00111 -0.00113 2.02089 A26 2.12333 -0.00010 -0.00009 -0.00120 -0.00131 2.12203 A27 2.13783 0.00021 0.00012 0.00230 0.00243 2.14025 A28 2.01857 -0.00009 0.00010 0.00064 0.00074 2.01931 A29 2.15654 0.00017 -0.00004 0.00022 0.00018 2.15672 A30 2.10807 -0.00008 -0.00006 -0.00086 -0.00092 2.10716 A31 1.83144 -0.00002 -0.00005 -0.00072 -0.00077 1.83066 A32 1.91531 -0.00010 0.00014 0.00021 0.00035 1.91566 A33 1.93041 0.00015 -0.00009 0.00073 0.00064 1.93105 A34 1.92140 0.00011 -0.00003 0.00080 0.00077 1.92217 A35 1.94138 -0.00006 0.00001 -0.00072 -0.00071 1.94067 A36 1.92208 -0.00006 0.00001 -0.00027 -0.00027 1.92181 A37 1.93255 -0.00015 -0.00008 -0.00282 -0.00290 1.92965 A38 1.95215 0.00016 -0.00005 0.00065 0.00063 1.95278 A39 1.94366 -0.00009 -0.00012 -0.00389 -0.00403 1.93964 A40 1.77232 0.00008 0.00013 0.00299 0.00309 1.77541 A41 1.97490 0.00039 0.00010 -0.00034 -0.00026 1.97464 A42 1.88140 -0.00037 0.00005 0.00431 0.00435 1.88575 A43 1.91939 -0.00034 0.00017 -0.00261 -0.00240 1.91699 A44 1.90675 0.00022 -0.00019 0.00202 0.00186 1.90862 A45 1.85117 0.00040 -0.00055 0.00363 0.00304 1.85421 A46 1.78392 -0.00010 -0.00029 -0.00267 -0.00316 1.78076 A47 1.98335 0.00028 0.00036 0.00269 0.00312 1.98647 A48 2.01870 -0.00050 0.00052 -0.00334 -0.00274 2.01597 A49 1.93925 -0.00043 0.00027 -0.00412 -0.00383 1.93542 A50 1.91253 0.00015 0.00010 0.00075 0.00086 1.91340 A51 1.90004 -0.00037 0.00025 0.00180 0.00203 1.90207 A52 1.78141 -0.00028 0.00022 0.00415 0.00430 1.78571 A53 2.01797 0.00148 -0.00097 -0.00200 -0.00295 2.01501 A54 1.90811 -0.00059 0.00016 -0.00035 -0.00015 1.90796 A55 1.94572 -0.00011 0.00001 -0.00210 -0.00202 1.94370 A56 1.95037 -0.00007 0.00039 -0.00018 0.00029 1.95066 A57 1.93617 0.00027 -0.00000 0.00341 0.00335 1.93952 A58 1.80482 0.00027 -0.00005 0.00213 0.00180 1.80661 A59 1.93823 -0.00030 0.00009 -0.00244 -0.00226 1.93597 A60 1.88389 -0.00007 -0.00045 -0.00098 -0.00134 1.88255 A61 1.87790 0.00019 -0.00004 0.00434 0.00430 1.88220 A62 1.92315 -0.00019 0.00020 -0.00057 -0.00037 1.92278 A63 1.91332 0.00002 0.00016 0.00090 0.00106 1.91439 A64 1.97338 0.00015 -0.00003 -0.00108 -0.00109 1.97229 A65 1.87546 -0.00018 -0.00005 -0.00011 -0.00020 1.87526 A66 1.89955 0.00002 -0.00024 -0.00334 -0.00358 1.89597 A67 1.92318 -0.00027 0.00026 -0.00494 -0.00471 1.91847 A68 1.89819 0.00022 -0.00014 0.00112 0.00095 1.89914 A69 1.93495 -0.00009 0.00017 -0.00031 -0.00013 1.93483 A70 1.98305 -0.00013 -0.00013 -0.00188 -0.00195 1.98110 A71 1.79599 -0.00001 -0.00027 0.00243 0.00209 1.79808 A72 1.92735 0.00027 0.00011 0.00359 0.00373 1.93108 A73 1.91199 0.00002 0.00006 -0.00035 -0.00029 1.91170 A74 1.87102 0.00002 0.00034 0.00077 0.00110 1.87212 A75 1.97181 0.00003 0.00021 0.00035 0.00058 1.97239 A76 2.02535 -0.00028 -0.00019 -0.00404 -0.00420 2.02115 A77 1.78916 0.00020 -0.00009 0.00414 0.00398 1.79314 A78 1.89690 0.00002 -0.00034 -0.00086 -0.00117 1.89573 A79 1.87897 0.00005 -0.00009 0.00119 0.00113 1.88010 A80 1.93627 -0.00009 0.00000 -0.00062 -0.00066 1.93561 A81 1.90580 -0.00002 -0.00001 0.00083 0.00086 1.90666 A82 1.99384 0.00015 -0.00050 -0.00433 -0.00474 1.98909 A83 1.85323 -0.00019 0.00048 0.00250 0.00274 1.85598 A84 1.89267 0.00011 0.00015 0.00072 0.00098 1.89366 A85 1.91278 -0.00008 -0.00011 -0.00174 -0.00185 1.91092 A86 1.92175 0.00036 -0.00012 0.00265 0.00253 1.92428 A87 1.89494 -0.00003 -0.00000 0.00136 0.00135 1.89629 A88 1.93017 -0.00019 -0.00000 -0.00196 -0.00197 1.92820 A89 1.91182 -0.00003 0.00012 -0.00123 -0.00112 1.91071 A90 1.89190 -0.00004 0.00013 0.00100 0.00112 1.89303 A91 1.91926 0.00008 0.00006 -0.00108 -0.00103 1.91823 A92 1.93582 -0.00057 -0.00003 -0.00479 -0.00480 1.93102 A93 1.88301 -0.00039 -0.00057 -0.00609 -0.00664 1.87637 A94 1.90196 0.00014 0.00005 0.00382 0.00385 1.90581 A95 1.92401 -0.00068 0.00014 -0.00202 -0.00193 1.92207 A96 1.89975 0.00142 0.00036 0.01016 0.01050 1.91025 A97 1.93989 -0.00007 -0.00002 -0.00040 -0.00041 1.93948 A98 2.06426 -0.00004 0.00001 -0.00008 -0.00007 2.06420 A99 1.81635 0.00011 0.00002 0.00037 0.00037 1.81672 A100 1.85088 -0.00021 0.00006 -0.00020 -0.00017 1.85071 A101 2.23256 0.00024 -0.00018 -0.00038 -0.00062 2.23194 A102 2.19970 -0.00003 0.00015 0.00072 0.00081 2.20051 A103 2.04955 -0.00007 -0.00000 -0.00047 -0.00047 2.04908 A104 2.09550 0.00013 0.00060 0.00585 0.00645 2.10195 A105 2.07850 -0.00007 -0.00064 -0.00630 -0.00694 2.07155 A106 2.09613 0.00000 -0.00022 -0.00241 -0.00303 2.09309 A107 2.07551 -0.00001 -0.00020 -0.00234 -0.00294 2.07257 A108 2.09668 -0.00006 -0.00019 -0.00260 -0.00319 2.09350 A109 2.07542 -0.00005 -0.00002 -0.00063 -0.00068 2.07474 A110 2.05088 -0.00008 -0.00004 -0.00095 -0.00102 2.04986 A111 2.15563 0.00012 0.00004 0.00103 0.00104 2.15667 A112 1.95126 0.00021 0.00011 0.00172 0.00183 1.95309 A113 1.93829 0.00028 -0.00012 0.00028 0.00017 1.93846 A114 1.97764 0.00021 -0.00006 0.00085 0.00079 1.97843 A115 1.90949 0.00002 -0.00004 -0.00035 -0.00040 1.90909 A116 1.88810 0.00051 0.00009 0.00616 0.00618 1.89428 A117 1.85426 0.00020 0.00033 0.00376 0.00386 1.85812 A118 1.86666 -0.00099 0.00038 -0.00436 -0.00398 1.86268 A119 1.85222 0.00061 0.00017 0.00560 0.00578 1.85799 A120 1.87796 -0.00028 -0.00008 -0.00085 -0.00093 1.87703 A121 2.14579 0.00141 -0.00137 -0.01338 -0.01475 2.13104 A122 2.08346 -0.00040 0.00001 -0.00244 -0.00243 2.08103 A123 2.10912 0.00043 0.00026 0.00346 0.00371 2.11284 A124 2.22843 0.00309 0.00037 0.01540 0.01577 2.24420 A125 1.79643 -0.00069 0.00023 -0.00211 -0.00188 1.79455 A126 2.02460 -0.00022 -0.00004 -0.00095 -0.00099 2.02361 A127 1.77780 0.00028 0.00022 0.00300 0.00322 1.78101 A128 2.00618 0.00051 0.00016 0.00538 0.00555 2.01172 A129 1.79743 0.00022 0.00012 0.00228 0.00240 1.79983 A130 2.02713 -0.00014 -0.00060 -0.00712 -0.00772 2.01941 A131 2.00419 -0.00013 -0.00037 -0.00341 -0.00379 2.00040 A132 1.77987 0.00031 -0.00011 0.00048 0.00036 1.78023 A133 1.81586 -0.00000 0.00027 0.00270 0.00296 1.81882 A134 2.06199 -0.00040 -0.00001 -0.00222 -0.00223 2.05976 A135 2.00490 0.00029 -0.00017 0.00025 0.00008 2.00498 A136 1.76057 -0.00002 0.00052 0.00338 0.00390 1.76446 A137 2.02407 0.00010 0.00048 0.00163 0.00209 2.02616 A138 1.80760 -0.00050 -0.00087 -0.00888 -0.00972 1.79788 A139 1.71685 -0.00092 0.00011 -0.00511 -0.00497 1.71188 A140 2.05645 -0.00041 0.00048 0.00199 0.00245 2.05891 A141 2.01073 -0.00045 -0.00102 -0.00832 -0.00939 2.00135 A142 1.80273 0.00230 0.00079 0.01897 0.01975 1.82248 D1 -3.13591 0.00002 0.00048 0.00448 0.00497 -3.13094 D2 0.00544 -0.00001 -0.00032 -0.00246 -0.00278 0.00266 D3 3.13794 -0.00003 -0.00046 -0.00464 -0.00510 3.13284 D4 -0.00341 0.00000 0.00033 0.00227 0.00260 -0.00081 D5 -3.10380 0.00001 -0.00033 -0.00182 -0.00214 -3.10594 D6 -0.00030 0.00007 -0.00115 -0.00668 -0.00783 -0.00812 D7 3.09902 0.00001 0.00000 0.00081 0.00081 3.09983 D8 -0.03271 -0.00005 -0.00146 -0.01499 -0.01643 -0.04914 D9 -0.00632 -0.00005 0.00078 0.00537 0.00615 -0.00018 D10 -3.13804 -0.00011 -0.00069 -0.01042 -0.01110 3.13405 D11 0.00024 -0.00004 0.00008 -0.00151 -0.00143 -0.00119 D12 -3.13901 -0.00003 -0.00012 -0.00191 -0.00203 -3.14104 D13 3.12852 0.00003 -0.00047 -0.00209 -0.00255 3.12597 D14 -0.01073 0.00004 -0.00066 -0.00249 -0.00315 -0.01388 D15 0.00219 0.00003 -0.00008 0.00103 0.00095 0.00315 D16 -3.13241 0.00008 -0.00009 0.00333 0.00324 -3.12917 D17 -3.12253 -0.00006 0.00061 0.00177 0.00238 -3.12014 D18 0.02605 -0.00001 0.00060 0.00407 0.00467 0.03072 D19 0.00695 -0.00007 0.00111 0.00558 0.00669 0.01364 D20 3.13224 0.00002 0.00044 0.00486 0.00530 3.13754 D21 -0.00367 0.00003 0.00010 0.00205 0.00215 -0.00152 D22 3.13504 0.00002 0.00034 0.00254 0.00288 3.13792 D23 0.00987 0.00001 -0.00003 -0.00149 -0.00153 0.00834 D24 -3.14135 0.00006 0.00139 0.01390 0.01530 -3.12605 D25 -3.12934 0.00001 -0.00024 -0.00190 -0.00214 -3.13147 D26 0.00263 0.00007 0.00118 0.01350 0.01469 0.01732 D27 -0.00086 -0.00001 -0.00010 -0.00135 -0.00145 -0.00232 D28 3.13398 -0.00006 -0.00009 -0.00357 -0.00366 3.13032 D29 -3.05422 0.00011 0.00234 0.02144 0.02375 -3.03048 D30 -0.09684 -0.00025 -0.00202 -0.02394 -0.02592 -0.12276 D31 0.09436 0.00016 0.00233 0.02374 0.02603 0.12038 D32 3.05174 -0.00020 -0.00203 -0.02165 -0.02364 3.02810 D33 -0.00274 -0.00000 0.00004 -0.00023 -0.00018 -0.00293 D34 -3.12229 0.00007 -0.00019 -0.00011 -0.00030 -3.12259 D35 3.12291 -0.00004 -0.00006 -0.00245 -0.00250 3.12041 D36 0.00336 0.00003 -0.00030 -0.00232 -0.00262 0.00074 D37 -0.91170 0.00005 0.00070 0.00624 0.00694 -0.90476 D38 1.09557 0.00003 0.00071 0.00594 0.00664 1.10222 D39 -3.04075 -0.00002 0.00070 0.00538 0.00608 -3.03467 D40 2.24584 0.00009 0.00080 0.00846 0.00926 2.25510 D41 -2.03007 0.00006 0.00081 0.00816 0.00897 -2.02110 D42 0.11679 0.00001 0.00081 0.00760 0.00841 0.12520 D43 3.01955 0.00003 -0.00060 -0.00358 -0.00418 3.01537 D44 0.24519 0.00009 -0.00031 0.00052 0.00021 0.24540 D45 -0.14240 -0.00003 -0.00038 -0.00366 -0.00405 -0.14644 D46 -2.91676 0.00003 -0.00010 0.00043 0.00034 -2.91642 D47 -0.03574 -0.00002 0.00009 -0.00096 -0.00087 -0.03661 D48 3.11046 -0.00002 0.00018 0.00029 0.00047 3.11093 D49 3.11715 0.00006 0.00005 0.00133 0.00138 3.11853 D50 -0.01984 0.00005 0.00014 0.00258 0.00272 -0.01712 D51 -2.97918 0.00005 0.00042 0.00580 0.00622 -2.97297 D52 -0.20113 0.00004 0.00041 0.00437 0.00479 -0.19634 D53 0.15129 -0.00002 0.00047 0.00355 0.00401 0.15530 D54 2.92934 -0.00003 0.00045 0.00212 0.00259 2.93192 D55 -3.10439 -0.00027 0.00136 -0.00184 -0.00047 -3.10486 D56 0.03515 -0.00025 0.00149 -0.00051 0.00099 0.03614 D57 0.03256 -0.00027 0.00127 -0.00311 -0.00184 0.03072 D58 -3.11109 -0.00025 0.00140 -0.00178 -0.00038 -3.11146 D59 -2.22876 0.00003 -0.00085 -0.00812 -0.00897 -2.23773 D60 2.02643 0.00001 -0.00074 -0.00724 -0.00798 2.01845 D61 -0.10868 -0.00004 -0.00072 -0.00757 -0.00829 -0.11697 D62 0.91774 0.00003 -0.00075 -0.00678 -0.00753 0.91022 D63 -1.11025 0.00001 -0.00064 -0.00589 -0.00654 -1.11679 D64 3.03782 -0.00004 -0.00062 -0.00622 -0.00684 3.03098 D65 3.12868 -0.00010 -0.00008 -0.00454 -0.00462 3.12406 D66 0.04161 0.00008 0.00064 0.00746 0.00810 0.04971 D67 -0.01092 -0.00012 -0.00021 -0.00583 -0.00604 -0.01696 D68 -3.09800 0.00006 0.00051 0.00617 0.00669 -3.09131 D69 -0.54788 -0.00013 0.00110 0.01010 0.01119 -0.53669 D70 -2.58532 0.00004 0.00075 0.00878 0.00954 -2.57578 D71 1.62886 0.00019 0.00090 0.00746 0.00837 1.63723 D72 1.52752 0.00003 0.00109 0.01123 0.01232 1.53984 D73 -0.50992 0.00019 0.00073 0.00991 0.01067 -0.49925 D74 -2.57893 0.00035 0.00088 0.00859 0.00950 -2.56943 D75 -2.74410 -0.00019 0.00126 0.01782 0.01906 -2.72504 D76 1.50165 -0.00002 0.00090 0.01650 0.01741 1.51906 D77 -0.56736 0.00013 0.00105 0.01518 0.01624 -0.55112 D78 -2.03829 0.00011 -0.00074 0.00301 0.00227 -2.03602 D79 0.08941 0.00010 -0.00053 0.00464 0.00411 0.09352 D80 2.18585 0.00008 -0.00088 -0.00026 -0.00114 2.18471 D81 2.18356 0.00018 -0.00070 0.00433 0.00362 2.18718 D82 -1.97192 0.00016 -0.00049 0.00595 0.00546 -1.96646 D83 0.12451 0.00015 -0.00084 0.00106 0.00021 0.12473 D84 0.10404 -0.00015 -0.00089 0.00150 0.00060 0.10464 D85 2.23174 -0.00017 -0.00068 0.00313 0.00244 2.23419 D86 -1.95501 -0.00018 -0.00103 -0.00177 -0.00281 -1.95782 D87 -0.86207 0.00013 -0.00079 0.00469 0.00389 -0.85817 D88 1.32819 0.00016 -0.00092 -0.00250 -0.00340 1.32479 D89 -3.00959 0.00024 -0.00069 0.00344 0.00274 -3.00685 D90 0.34937 -0.00003 0.00568 0.02445 0.03011 0.37948 D91 -1.74867 -0.00005 0.00524 0.02446 0.02972 -1.71895 D92 2.51807 0.00001 0.00575 0.02554 0.03132 2.54939 D93 2.37303 0.00003 0.00538 0.02430 0.02964 2.40267 D94 0.27498 0.00001 0.00495 0.02432 0.02925 0.30424 D95 -1.74146 0.00008 0.00546 0.02540 0.03085 -1.71060 D96 -1.72259 -0.00048 0.00603 0.01989 0.02588 -1.69672 D97 2.46255 -0.00050 0.00559 0.01991 0.02548 2.48804 D98 0.44611 -0.00044 0.00610 0.02098 0.02709 0.47320 D99 -2.82330 -0.00031 -0.00290 -0.01417 -0.01712 -2.84042 D100 -0.68827 -0.00033 -0.00298 -0.01777 -0.02077 -0.70904 D101 1.39577 -0.00008 -0.00308 -0.01287 -0.01594 1.37983 D102 1.42708 0.00003 -0.00287 -0.01071 -0.01359 1.41349 D103 -2.72108 0.00001 -0.00295 -0.01431 -0.01724 -2.73831 D104 -0.63703 0.00026 -0.00305 -0.00940 -0.01241 -0.64945 D105 -0.73703 0.00003 -0.00341 -0.01020 -0.01362 -0.75065 D106 1.39800 0.00002 -0.00349 -0.01379 -0.01727 1.38074 D107 -2.80114 0.00027 -0.00358 -0.00889 -0.01244 -2.81358 D108 -3.06426 0.00008 -0.01317 -0.08481 -0.09799 3.12094 D109 -0.95358 0.00010 -0.01311 -0.08397 -0.09701 -1.05059 D110 1.10248 -0.00018 -0.01285 -0.08796 -0.10088 1.00161 D111 2.86693 -0.00003 -0.00118 -0.01905 -0.02021 2.84671 D112 0.74598 0.00014 -0.00154 -0.01690 -0.01844 0.72754 D113 -1.31827 0.00012 -0.00096 -0.01657 -0.01752 -1.33580 D114 -1.35961 -0.00060 -0.00071 -0.02131 -0.02201 -1.38162 D115 2.80263 -0.00044 -0.00107 -0.01916 -0.02023 2.78239 D116 0.73837 -0.00045 -0.00049 -0.01882 -0.01932 0.71906 D117 0.78587 0.00069 -0.00164 -0.02149 -0.02312 0.76274 D118 -1.33508 0.00085 -0.00200 -0.01934 -0.02135 -1.35643 D119 2.88385 0.00084 -0.00142 -0.01900 -0.02043 2.86342 D120 1.22592 -0.00048 -0.00319 -0.04126 -0.04446 1.18146 D121 -0.97098 -0.00073 -0.00302 -0.03568 -0.03873 -1.00971 D122 -2.96849 -0.00087 -0.00282 -0.03949 -0.04228 -3.01077 D123 2.32513 0.00008 -0.00571 -0.03328 -0.03894 2.28619 D124 0.16641 0.00006 -0.00530 -0.03042 -0.03571 0.13070 D125 -1.91866 -0.00003 -0.00552 -0.03048 -0.03601 -1.95466 D126 -1.86318 0.00008 -0.00554 -0.03460 -0.04013 -1.90331 D127 2.26128 0.00006 -0.00513 -0.03174 -0.03689 2.22438 D128 0.17621 -0.00003 -0.00535 -0.03180 -0.03719 0.13902 D129 0.19162 -0.00017 -0.00566 -0.03676 -0.04241 0.14921 D130 -1.96710 -0.00018 -0.00524 -0.03391 -0.03918 -2.00628 D131 2.23102 -0.00027 -0.00546 -0.03397 -0.03947 2.19155 D132 0.74986 0.00024 0.00696 0.05896 0.06591 0.81577 D133 -1.42425 0.00040 0.00689 0.06097 0.06774 -1.35651 D134 2.89208 0.00027 0.00714 0.06023 0.06750 2.95958 D135 1.09777 0.00004 0.00148 -0.03485 -0.03337 1.06440 D136 -3.06890 0.00006 0.00126 -0.03657 -0.03531 -3.10421 D137 -0.97279 -0.00011 0.00148 -0.03864 -0.03716 -1.00995 D138 -1.00433 -0.00017 0.00140 -0.03927 -0.03787 -1.04220 D139 1.11219 -0.00015 0.00118 -0.04099 -0.03981 1.07237 D140 -3.07489 -0.00032 0.00140 -0.04306 -0.04166 -3.11655 D141 -3.08693 -0.00004 0.00165 -0.03618 -0.03452 -3.12145 D142 -0.97042 -0.00002 0.00143 -0.03790 -0.03646 -1.00688 D143 1.12569 -0.00020 0.00165 -0.03997 -0.03831 1.08738 D144 -1.68256 -0.00045 0.00061 -0.01822 -0.01762 -1.70018 D145 0.35339 -0.00031 0.00063 -0.01266 -0.01206 0.34133 D146 2.49608 -0.00024 0.00042 -0.01602 -0.01561 2.48046 D147 -2.96441 -0.00013 0.00178 0.05826 0.06003 -2.90438 D148 1.20354 0.00004 0.00170 0.06013 0.06184 1.26539 D149 -0.89534 -0.00006 0.00129 0.05425 0.05551 -0.83983 D150 1.16999 0.00015 0.00163 0.06511 0.06674 1.23673 D151 -0.94524 0.00032 0.00156 0.06699 0.06855 -0.87669 D152 -3.04412 0.00022 0.00114 0.06110 0.06222 -2.98191 D153 -0.83751 0.00007 0.00198 0.06087 0.06286 -0.77465 D154 -2.95274 0.00024 0.00190 0.06274 0.06467 -2.88807 D155 1.23156 0.00014 0.00149 0.05686 0.05834 1.28990 D156 -1.26764 0.00028 -0.00065 -0.00616 -0.00685 -1.27449 D157 0.78819 -0.00009 -0.00041 -0.01072 -0.01124 0.77695 D158 2.91049 -0.00012 -0.00066 -0.00974 -0.01045 2.90004 D159 2.90300 0.00018 -0.00395 -0.01976 -0.02371 2.87930 D160 -0.22686 0.00011 -0.00568 -0.03852 -0.04421 -0.27106 D161 -1.23757 0.00003 -0.00374 -0.02238 -0.02609 -1.26366 D162 1.91575 -0.00004 -0.00547 -0.04114 -0.04659 1.86916 D163 0.76644 0.00012 -0.00420 -0.02015 -0.02438 0.74206 D164 -2.36342 0.00006 -0.00594 -0.03891 -0.04488 -2.40830 D165 1.37053 0.00038 0.00004 0.02149 0.02154 1.39206 D166 -0.68546 0.00022 -0.00007 0.01926 0.01922 -0.66624 D167 -2.83838 0.00043 0.00038 0.02209 0.02248 -2.81590 D168 1.49571 0.00010 0.00320 0.04043 0.04362 1.53933 D169 -1.27261 0.00016 0.00335 0.04332 0.04667 -1.22594 D170 -2.65990 0.00019 0.00271 0.03836 0.04115 -2.61875 D171 0.85497 0.00025 0.00286 0.04125 0.04420 0.89917 D172 -0.59717 0.00012 0.00311 0.03933 0.04234 -0.55483 D173 2.91769 0.00018 0.00326 0.04222 0.04539 2.96308 D174 1.41409 0.00015 0.00384 0.03137 0.03518 1.44926 D175 -0.60725 0.00021 0.00370 0.02826 0.03198 -0.57527 D176 -2.75729 0.00008 0.00393 0.03155 0.03549 -2.72180 D177 1.53006 -0.00004 0.00338 0.02462 0.02800 1.55806 D178 -0.55816 0.00008 0.00345 0.02665 0.03010 -0.52806 D179 -2.66567 0.00035 0.00331 0.02917 0.03248 -2.63320 D180 -1.63179 0.00025 -0.01008 -0.06769 -0.07779 -1.70958 D181 0.46423 -0.00029 -0.01028 -0.07393 -0.08420 0.38003 D182 2.54943 0.00034 -0.00992 -0.06421 -0.07412 2.47531 D183 3.00046 -0.00020 0.00013 -0.00143 -0.00130 2.99916 D184 0.79437 -0.00018 -0.00023 -0.00610 -0.00634 0.78803 D185 -1.42420 -0.00007 0.00039 0.00130 0.00169 -1.42251 D186 -1.68984 0.00019 0.00041 0.00408 0.00449 -1.68536 D187 0.52801 -0.00028 0.00064 0.00471 0.00535 0.53336 D188 2.74984 0.00003 0.00006 0.00083 0.00089 2.75073 D189 -3.13895 -0.00023 -0.00054 -0.00523 -0.00576 3.13848 D190 0.89255 0.00013 -0.00020 -0.00055 -0.00075 0.89180 D191 -0.93282 0.00006 -0.00080 -0.00508 -0.00589 -0.93871 D192 0.10980 0.00016 -0.00267 -0.01063 -0.01329 0.09652 D193 -2.17079 0.00106 -0.00293 -0.00694 -0.00986 -2.18065 D194 2.26353 -0.00097 -0.00359 -0.02343 -0.02704 2.23649 D195 -3.03669 -0.00001 0.00669 0.04731 0.05400 -2.98270 D196 -1.17894 -0.00059 0.00704 0.04662 0.05367 -1.12528 D197 1.02956 0.00015 0.00695 0.05071 0.05766 1.08722 D198 3.02403 0.00023 0.00228 0.02693 0.02920 3.05323 D199 0.80928 0.00041 0.00287 0.03249 0.03536 0.84463 D200 -1.39067 0.00031 0.00267 0.03085 0.03353 -1.35714 D201 2.45293 -0.00000 0.00833 0.05529 0.06366 2.51659 D202 0.19185 0.00062 0.00809 0.05943 0.06757 0.25941 D203 -2.04703 -0.00045 0.00843 0.05287 0.06121 -1.98582 D204 -1.99670 0.00026 -0.00327 -0.01724 -0.02050 -2.01720 D205 0.20899 0.00028 -0.00366 -0.01939 -0.02305 0.18594 D206 2.44656 -0.00006 -0.00338 -0.01953 -0.02292 2.42364 D207 2.61705 0.00112 0.00137 0.03478 0.03611 2.65316 D208 -1.50283 0.00040 0.00152 0.02924 0.03081 -1.47202 D209 0.76414 0.00141 0.00208 0.04139 0.04347 0.80760 Item Value Threshold Converged? Maximum Force 0.003093 0.002500 NO RMS Force 0.000419 0.001667 YES Maximum Displacement 0.965558 0.010000 NO RMS Displacement 0.188473 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 7.900632 4.061653 -2.103911 2 1 0 2.448066 1.647128 0.319299 3 1 0 -9.519259 -1.495612 -0.955654 4 1 0 -7.103428 -1.527070 -0.602815 5 1 0 -7.058765 2.497491 0.549675 6 1 0 -10.508354 0.855204 -1.099541 7 1 0 -10.587714 0.348705 0.576966 8 1 0 4.348672 -2.598752 0.668680 9 1 0 -4.219368 -0.288856 2.668782 10 1 0 4.349753 -0.265346 1.194968 11 1 0 -5.568009 1.524484 1.992599 12 1 0 3.925409 -2.134747 -2.154632 13 1 0 -3.026523 -0.419568 -0.144916 14 1 0 5.495063 0.299175 -1.579866 15 1 0 -5.185659 0.909508 -0.881426 16 1 0 2.318915 -3.339496 -0.663782 17 1 0 1.905593 -1.789437 0.126828 18 1 0 -3.985621 -2.678052 1.653288 19 1 0 -2.311355 -2.047246 1.664632 20 1 0 5.135051 7.182718 -0.444768 21 1 0 3.731575 6.346338 0.169079 22 1 0 -11.281082 4.171912 0.468589 23 1 0 -11.507420 2.490363 0.103474 24 1 0 6.435215 -2.828554 -0.115941 25 1 0 -2.221047 1.224841 1.400715 26 1 0 -3.914131 2.930617 1.406966 27 6 0 6.932176 3.992826 -1.612657 28 6 0 3.278513 2.271040 0.019209 29 6 0 4.550502 3.915278 -0.421447 30 6 0 5.231007 2.788118 -0.888725 31 6 0 5.204945 5.150840 -0.611748 32 6 0 -9.026251 -0.611257 -0.564257 33 6 0 -7.700934 -0.654043 -0.381423 34 6 0 -7.652701 1.625228 0.301213 35 6 0 -8.988511 1.766804 0.153047 36 6 0 -9.524610 3.128703 0.398621 37 6 0 -9.874695 0.595142 -0.233090 38 6 0 4.708873 -1.961882 -0.152432 39 6 0 -3.809910 0.209838 1.783904 40 6 0 5.010066 -0.528334 0.361357 41 6 0 -4.845616 1.228553 1.225114 42 6 0 3.600801 -1.693265 -1.204897 43 6 0 -3.702759 -0.804501 0.630154 44 6 0 4.667503 0.336297 -0.860741 45 6 0 -5.523173 0.456687 0.065818 46 6 0 2.252168 -2.254872 -0.801538 47 6 0 -3.217451 -2.164507 1.067580 48 7 0 6.425228 2.761245 -1.492248 49 7 0 6.407070 5.163383 -1.217576 50 7 0 3.327903 3.574560 0.132900 51 7 0 4.398413 1.723214 -0.590828 52 7 0 -6.978416 0.432880 0.141282 53 7 0 4.670402 6.323017 -0.196680 54 7 0 -10.886738 3.260427 0.291630 55 8 0 8.460019 -0.337545 2.091957 56 8 0 6.257893 -0.804661 3.202585 57 8 0 -0.868294 -1.382672 -2.910747 58 8 0 -2.255759 -5.224305 -0.984407 59 8 0 -8.818638 4.097913 0.682524 60 8 0 7.245154 -2.602127 1.578380 61 8 0 -0.589177 -0.890158 -0.385803 62 8 0 -1.032863 -4.297781 1.135626 63 8 0 3.480242 -0.268886 -1.349437 64 8 0 -5.045307 -0.880979 0.142484 65 8 0 5.801458 -2.553760 -0.811436 66 8 0 -2.596931 0.797075 2.189110 67 8 0 -4.192577 2.364520 0.670215 68 8 0 6.367121 -0.285693 0.747805 69 8 0 1.306708 -1.980615 -1.860463 70 8 0 -2.942128 -2.981341 -0.105536 71 8 0 -0.705638 -3.345706 -1.290443 72 15 0 7.096781 -1.151875 1.874545 73 15 0 -0.242524 -1.794173 -1.497277 74 15 0 -1.697325 -3.974379 -0.141608 75 1 0 9.124034 -0.555520 1.416937 76 1 0 6.358063 -1.502192 3.871173 77 1 0 -0.626123 -1.988897 -3.630356 78 1 0 -2.143133 -6.037852 -0.466995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0779314 0.0211411 0.0179856 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7084.4467290545 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61746051 A.U. after 13 cycles Convg = 0.9800D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002306471 RMS 0.000373865 Step number 20 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00258 0.00267 0.00385 0.00492 Eigenvalues --- 0.00628 0.00868 0.01018 0.01185 0.01314 Eigenvalues --- 0.01401 0.01722 0.01837 0.01885 0.01960 Eigenvalues --- 0.01985 0.02106 0.02188 0.02222 0.02229 Eigenvalues --- 0.02276 0.02319 0.02334 0.02355 0.02378 Eigenvalues --- 0.02482 0.02525 0.02576 0.02613 0.02719 Eigenvalues --- 0.02841 0.02865 0.02874 0.03033 0.03119 Eigenvalues --- 0.03203 0.03217 0.03495 0.03637 0.03785 Eigenvalues --- 0.03872 0.04192 0.04323 0.04464 0.04501 Eigenvalues --- 0.04788 0.04890 0.04941 0.05014 0.05082 Eigenvalues --- 0.05122 0.05308 0.05331 0.05386 0.05396 Eigenvalues --- 0.05423 0.05452 0.05495 0.05520 0.05538 Eigenvalues --- 0.05637 0.05646 0.05726 0.05778 0.05850 Eigenvalues --- 0.05887 0.05984 0.06067 0.06154 0.06575 Eigenvalues --- 0.06802 0.07125 0.07585 0.07700 0.07904 Eigenvalues --- 0.08456 0.08545 0.09947 0.10220 0.10438 Eigenvalues --- 0.11119 0.11628 0.11698 0.12725 0.13663 Eigenvalues --- 0.13825 0.13845 0.13997 0.14199 0.14448 Eigenvalues --- 0.14554 0.15078 0.15301 0.15483 0.15559 Eigenvalues --- 0.15857 0.15973 0.15981 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16026 0.16103 0.16269 0.16422 Eigenvalues --- 0.16580 0.16638 0.17190 0.17326 0.17775 Eigenvalues --- 0.18688 0.19649 0.20079 0.20411 0.20769 Eigenvalues --- 0.21503 0.21674 0.21710 0.21875 0.21968 Eigenvalues --- 0.22044 0.22209 0.22700 0.22856 0.23174 Eigenvalues --- 0.23344 0.23540 0.23617 0.23680 0.24457 Eigenvalues --- 0.24940 0.24983 0.24997 0.25001 0.25003 Eigenvalues --- 0.25012 0.25040 0.25266 0.25489 0.25610 Eigenvalues --- 0.25880 0.27239 0.27703 0.27867 0.28072 Eigenvalues --- 0.28211 0.28263 0.32988 0.33775 0.33934 Eigenvalues --- 0.34061 0.34092 0.34097 0.34200 0.34234 Eigenvalues --- 0.34282 0.34286 0.34347 0.34368 0.34455 Eigenvalues --- 0.34494 0.34613 0.35949 0.36971 0.37156 Eigenvalues --- 0.37697 0.38291 0.39647 0.39778 0.40164 Eigenvalues --- 0.40691 0.41121 0.41397 0.42165 0.43236 Eigenvalues --- 0.43867 0.44061 0.44734 0.48416 0.48533 Eigenvalues --- 0.48984 0.49464 0.49887 0.50341 0.50622 Eigenvalues --- 0.50966 0.51362 0.51648 0.51777 0.51899 Eigenvalues --- 0.53091 0.53365 0.54186 0.55183 0.55477 Eigenvalues --- 0.55767 0.56622 0.57512 0.58734 0.60845 Eigenvalues --- 0.61108 0.61135 0.61861 0.63911 0.64865 Eigenvalues --- 0.65561 0.71542 0.76695 0.76814 0.76919 Eigenvalues --- 0.78303 0.89340 0.92709 0.94054 0.94803 Eigenvalues --- 0.95696 0.97934 0.99249 0.99441 0.99637 Eigenvalues --- 0.99846 1.00893 1.011121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.398 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.10396 -0.17774 0.07790 0.23489 -0.18710 DIIS coeff's: -0.07215 0.08116 -0.01742 -0.04350 Cosine: 0.560 > 0.500 Length: 1.639 GDIIS step was calculated using 9 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.27037158 RMS(Int)= 0.00807059 Iteration 2 RMS(Cart)= 0.03407919 RMS(Int)= 0.00014857 Iteration 3 RMS(Cart)= 0.00030667 RMS(Int)= 0.00011005 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05622 0.00006 0.00060 0.00043 0.00103 2.05725 R2 2.04314 0.00013 0.00040 0.00049 0.00089 2.04403 R3 2.05132 0.00035 0.00093 0.00023 0.00116 2.05247 R4 2.04248 0.00040 0.00078 0.00041 0.00119 2.04367 R5 2.04871 0.00031 0.00111 -0.00008 0.00104 2.04974 R6 2.08718 -0.00004 -0.00007 0.00004 -0.00003 2.08715 R7 2.09182 -0.00022 0.00007 -0.00011 -0.00004 2.09177 R8 2.07833 0.00002 0.00053 -0.00037 0.00016 2.07849 R9 2.06954 0.00011 0.00022 0.00079 0.00100 2.07054 R10 2.07016 -0.00004 -0.00023 -0.00039 -0.00061 2.06955 R11 2.06876 0.00015 0.00028 0.00016 0.00045 2.06921 R12 2.07205 -0.00008 0.00004 -0.00031 -0.00027 2.07178 R13 2.07543 0.00034 0.00002 -0.00182 -0.00180 2.07363 R14 2.07300 0.00005 0.00010 -0.00026 -0.00016 2.07284 R15 2.08405 0.00005 -0.00026 -0.00058 -0.00084 2.08321 R16 2.06995 -0.00001 -0.00008 0.00004 -0.00004 2.06992 R17 2.06889 0.00001 -0.00007 0.00030 0.00022 2.06911 R18 2.06739 -0.00009 -0.00007 -0.00069 -0.00076 2.06663 R19 2.06251 0.00013 -0.00014 -0.00017 -0.00030 2.06221 R20 1.90528 0.00025 0.00061 0.00059 0.00120 1.90648 R21 1.90452 0.00027 0.00061 0.00060 0.00121 1.90574 R22 1.90631 0.00028 0.00064 0.00045 0.00109 1.90740 R23 1.90258 0.00032 0.00056 0.00058 0.00113 1.90371 R24 1.85239 0.00013 0.00057 -0.00012 0.00044 1.85283 R25 1.83784 0.00039 -0.00062 0.00153 0.00091 1.83875 R26 1.83294 0.00039 0.00049 -0.00020 0.00029 1.83323 R27 2.52707 -0.00004 -0.00001 0.00003 0.00001 2.52708 R28 2.53676 0.00001 -0.00012 0.00025 0.00014 2.53690 R29 2.47441 -0.00006 -0.00022 -0.00010 -0.00033 2.47408 R30 2.62287 0.00022 0.00034 0.00078 0.00113 2.62400 R31 2.64016 -0.00014 -0.00005 -0.00006 -0.00011 2.64005 R32 2.66654 -0.00004 -0.00004 -0.00010 -0.00013 2.66640 R33 2.61721 0.00036 0.00049 -0.00016 0.00032 2.61753 R34 2.52908 -0.00029 -0.00006 -0.00014 -0.00020 2.52888 R35 2.61574 0.00016 0.00030 0.00068 0.00099 2.61673 R36 2.54397 -0.00015 0.00001 -0.00040 -0.00039 2.54358 R37 2.55778 0.00049 0.00039 0.00184 0.00223 2.56001 R38 2.52950 -0.00007 -0.00010 -0.00001 -0.00011 2.52939 R39 2.85651 -0.00006 0.00037 -0.00047 -0.00011 2.85640 R40 2.65683 0.00007 0.00053 -0.00151 -0.00097 2.65586 R41 2.55385 0.00027 0.00007 0.00080 0.00086 2.55471 R42 2.60613 0.00011 0.00019 0.00122 0.00142 2.60755 R43 2.80450 0.00038 0.00151 -0.00193 -0.00042 2.80407 R44 2.87040 -0.00002 0.00020 0.00037 0.00057 2.87097 R45 2.59395 0.00055 0.00126 -0.00097 0.00029 2.59424 R46 2.32856 -0.00036 -0.00042 0.00089 0.00047 2.32902 R47 2.93350 0.00123 0.00010 0.00257 0.00269 2.93619 R48 2.93222 -0.00037 0.00096 -0.00348 -0.00251 2.92971 R49 2.65797 -0.00069 -0.00057 -0.00043 -0.00100 2.65697 R50 2.94137 0.00055 -0.00218 0.00053 -0.00174 2.93963 R51 2.91012 -0.00050 -0.00178 -0.00192 -0.00363 2.90649 R52 2.65932 -0.00005 -0.00014 0.00063 0.00048 2.65980 R53 2.90210 0.00015 0.00014 -0.00039 -0.00025 2.90185 R54 2.70555 0.00130 0.00128 -0.00124 0.00004 2.70559 R55 2.92684 0.00001 0.00114 0.00060 0.00159 2.92843 R56 2.68899 -0.00091 -0.00054 -0.00494 -0.00547 2.68351 R57 2.86399 -0.00004 -0.00058 0.00140 0.00082 2.86481 R58 2.71509 -0.00020 0.00025 -0.00061 -0.00037 2.71471 R59 2.85122 -0.00053 -0.00037 0.00006 -0.00031 2.85091 R60 2.70311 -0.00034 -0.00061 0.00051 0.00007 2.70318 R61 2.71805 0.00033 0.00017 0.00270 0.00287 2.72092 R62 2.68225 -0.00096 -0.00055 -0.00315 -0.00372 2.67853 R63 2.75407 0.00016 0.00063 0.00370 0.00433 2.75840 R64 2.68819 -0.00041 0.00049 -0.00205 -0.00155 2.68664 R65 2.73223 0.00033 0.00123 -0.00074 0.00050 2.73273 R66 2.75098 -0.00021 0.00161 0.00172 0.00333 2.75431 R67 3.02877 -0.00046 0.00126 -0.00237 -0.00111 3.02766 R68 1.83613 0.00055 0.00101 -0.00066 0.00035 1.83648 R69 3.04004 -0.00111 0.00164 -0.00221 -0.00057 3.03947 R70 1.83566 0.00081 0.00100 0.00010 0.00109 1.83675 R71 3.02286 -0.00157 0.00171 -0.00483 -0.00312 3.01974 R72 1.83605 0.00068 0.00096 -0.00059 0.00037 1.83641 R73 3.03798 0.00041 0.00082 -0.00286 -0.00204 3.03594 R74 1.83436 0.00082 0.00098 -0.00002 0.00096 1.83532 R75 2.81116 0.00077 0.00055 -0.00086 -0.00030 2.81086 R76 2.78553 0.00077 0.00054 0.00127 0.00181 2.78734 R77 2.78850 0.00054 0.00013 0.00037 0.00050 2.78900 R78 3.01896 0.00194 0.00087 0.00131 0.00218 3.02115 R79 3.02756 -0.00100 0.00162 -0.00436 -0.00275 3.02482 R80 3.00992 -0.00032 0.00082 -0.00377 -0.00294 3.00698 R81 3.08466 0.00231 -0.00107 -0.00042 -0.00148 3.08318 R82 3.10427 -0.00114 0.00283 0.00236 0.00519 3.10946 A1 2.02229 -0.00003 -0.00024 0.00024 -0.00003 2.02226 A2 2.01072 0.00006 -0.00017 0.00022 0.00002 2.01075 A3 2.25014 -0.00003 0.00046 -0.00041 0.00003 2.25017 A4 2.18872 -0.00002 0.00063 0.00061 0.00121 2.18994 A5 2.11060 0.00008 -0.00079 -0.00002 -0.00084 2.10977 A6 1.98303 -0.00005 -0.00005 -0.00028 -0.00034 1.98269 A7 2.02130 0.00004 -0.00009 -0.00055 -0.00064 2.02066 A8 1.94483 -0.00004 0.00017 -0.00016 -0.00002 1.94480 A9 2.31694 -0.00001 -0.00009 0.00084 0.00074 2.31768 A10 2.21637 0.00001 0.00031 0.00042 0.00072 2.21709 A11 1.82939 0.00005 -0.00023 0.00027 0.00005 1.82944 A12 2.23742 -0.00006 -0.00008 -0.00070 -0.00081 2.23662 A13 2.07488 -0.00003 0.00001 0.00040 0.00041 2.07528 A14 2.13387 -0.00000 -0.00001 -0.00026 -0.00028 2.13359 A15 2.07441 0.00003 -0.00001 -0.00018 -0.00019 2.07422 A16 2.06336 0.00002 -0.00019 0.00017 -0.00001 2.06336 A17 2.06493 -0.00007 -0.00004 -0.00016 -0.00019 2.06474 A18 2.15475 0.00006 0.00023 -0.00005 0.00017 2.15492 A19 2.14742 -0.00005 0.00055 0.00047 0.00101 2.14843 A20 2.00040 0.00011 -0.00057 -0.00015 -0.00072 1.99968 A21 2.13518 -0.00006 0.00004 -0.00032 -0.00029 2.13489 A22 2.07413 0.00013 -0.00052 0.00206 0.00155 2.07568 A23 2.04243 0.00010 0.00056 -0.00148 -0.00092 2.04151 A24 2.16655 -0.00023 -0.00005 -0.00058 -0.00064 2.16591 A25 2.02089 0.00048 0.00002 0.00082 0.00085 2.02174 A26 2.12203 0.00006 0.00037 -0.00094 -0.00058 2.12144 A27 2.14025 -0.00054 -0.00039 0.00011 -0.00027 2.13998 A28 2.01931 -0.00035 -0.00093 -0.00012 -0.00105 2.01826 A29 2.15672 0.00030 0.00034 0.00131 0.00164 2.15836 A30 2.10716 0.00006 0.00059 -0.00118 -0.00059 2.10656 A31 1.83066 0.00003 0.00007 -0.00056 -0.00049 1.83018 A32 1.91566 -0.00008 0.00020 -0.00071 -0.00051 1.91515 A33 1.93105 0.00003 -0.00002 0.00081 0.00080 1.93186 A34 1.92217 0.00003 0.00014 0.00127 0.00142 1.92359 A35 1.94067 -0.00004 0.00016 -0.00103 -0.00087 1.93980 A36 1.92181 0.00003 -0.00051 0.00020 -0.00034 1.92147 A37 1.92965 -0.00011 0.00013 -0.00234 -0.00219 1.92746 A38 1.95278 0.00010 -0.00003 -0.00233 -0.00234 1.95044 A39 1.93964 0.00015 0.00192 -0.00370 -0.00179 1.93784 A40 1.77541 -0.00020 -0.00095 0.00086 -0.00017 1.77523 A41 1.97464 0.00050 -0.00031 0.00523 0.00493 1.97957 A42 1.88575 -0.00048 -0.00104 0.00279 0.00176 1.88751 A43 1.91699 -0.00021 -0.00254 0.00001 -0.00232 1.91467 A44 1.90862 0.00024 0.00049 0.00484 0.00544 1.91406 A45 1.85421 0.00012 0.00347 -0.00089 0.00245 1.85666 A46 1.78076 -0.00004 0.00101 -0.00450 -0.00413 1.77664 A47 1.98647 0.00053 -0.00003 0.00515 0.00530 1.99176 A48 2.01597 -0.00064 -0.00269 -0.00434 -0.00674 2.00923 A49 1.93542 -0.00006 0.00092 -0.00695 -0.00601 1.92941 A50 1.91340 0.00007 0.00006 0.00134 0.00142 1.91481 A51 1.90207 -0.00034 -0.00041 0.00205 0.00164 1.90371 A52 1.78571 -0.00040 -0.00034 0.00464 0.00422 1.78993 A53 2.01501 0.00100 -0.00079 0.00336 0.00261 2.01763 A54 1.90796 -0.00030 0.00062 -0.00443 -0.00381 1.90415 A55 1.94370 0.00007 0.00103 0.00012 0.00139 1.94509 A56 1.95066 0.00003 0.00272 -0.00537 -0.00242 1.94823 A57 1.93952 0.00005 -0.00172 0.00581 0.00395 1.94347 A58 1.80661 -0.00013 -0.00070 0.00245 0.00100 1.80761 A59 1.93597 0.00019 -0.00130 0.00167 0.00050 1.93647 A60 1.88255 -0.00023 0.00010 -0.00522 -0.00492 1.87763 A61 1.88220 0.00003 -0.00107 0.00553 0.00445 1.88665 A62 1.92278 0.00013 -0.00031 0.00085 0.00052 1.92331 A63 1.91439 -0.00016 -0.00060 0.00012 -0.00047 1.91391 A64 1.97229 -0.00017 0.00208 -0.00460 -0.00247 1.96982 A65 1.87526 0.00018 -0.00000 0.00285 0.00276 1.87802 A66 1.89597 -0.00001 -0.00015 -0.00458 -0.00470 1.89127 A67 1.91847 -0.00034 -0.00030 -0.00926 -0.00965 1.90882 A68 1.89914 0.00024 -0.00056 0.00359 0.00296 1.90210 A69 1.93483 -0.00009 -0.00087 -0.00243 -0.00321 1.93162 A70 1.98110 0.00003 0.00092 -0.00165 -0.00047 1.98063 A71 1.79808 0.00009 -0.00102 0.00477 0.00345 1.80154 A72 1.93108 0.00004 0.00180 0.00471 0.00655 1.93763 A73 1.91170 0.00003 -0.00012 0.00005 -0.00007 1.91163 A74 1.87212 -0.00010 0.00052 -0.00160 -0.00111 1.87101 A75 1.97239 0.00001 0.00099 -0.00220 -0.00119 1.97120 A76 2.02115 0.00005 0.00013 -0.00269 -0.00253 2.01862 A77 1.79314 0.00028 -0.00094 0.00649 0.00544 1.79858 A78 1.89573 -0.00026 -0.00054 0.00002 -0.00047 1.89526 A79 1.88010 0.00006 0.00031 0.00306 0.00340 1.88350 A80 1.93561 -0.00012 0.00013 -0.00212 -0.00209 1.93352 A81 1.90666 -0.00001 0.00030 0.00136 0.00182 1.90848 A82 1.98909 0.00019 -0.00012 -0.00414 -0.00397 1.98512 A83 1.85598 -0.00007 0.00079 0.00229 0.00251 1.85849 A84 1.89366 -0.00004 -0.00136 -0.00009 -0.00127 1.89238 A85 1.91092 -0.00005 0.00046 -0.00180 -0.00133 1.90959 A86 1.92428 0.00034 0.00111 0.00374 0.00485 1.92914 A87 1.89629 -0.00002 -0.00029 0.00077 0.00048 1.89677 A88 1.92820 -0.00019 -0.00067 -0.00280 -0.00347 1.92473 A89 1.91071 0.00028 0.00028 0.00027 0.00054 1.91125 A90 1.89303 -0.00036 -0.00089 -0.00012 -0.00102 1.89201 A91 1.91823 -0.00000 0.00049 -0.00016 0.00032 1.91855 A92 1.93102 0.00025 0.00071 -0.00067 0.00004 1.93106 A93 1.87637 0.00019 -0.00140 -0.00208 -0.00349 1.87287 A94 1.90581 -0.00002 -0.00070 0.00210 0.00140 1.90721 A95 1.92207 -0.00012 0.00034 -0.00614 -0.00581 1.91626 A96 1.91025 -0.00030 0.00056 0.00687 0.00744 1.91769 A97 1.93948 0.00003 -0.00047 0.00002 -0.00044 1.93904 A98 2.06420 -0.00002 -0.00021 0.00010 -0.00011 2.06409 A99 1.81672 0.00004 -0.00004 0.00065 0.00058 1.81730 A100 1.85071 -0.00001 0.00017 -0.00030 -0.00018 1.85053 A101 2.23194 0.00024 -0.00049 0.00110 0.00052 2.23246 A102 2.20051 -0.00023 0.00045 -0.00085 -0.00050 2.20002 A103 2.04908 0.00014 -0.00029 0.00041 0.00012 2.04919 A104 2.10195 -0.00016 -0.00020 0.00371 0.00349 2.10544 A105 2.07155 0.00002 0.00041 -0.00669 -0.00628 2.06527 A106 2.09309 -0.00001 -0.00017 -0.00378 -0.00476 2.08833 A107 2.07257 -0.00002 -0.00035 -0.00355 -0.00468 2.06789 A108 2.09350 -0.00005 -0.00034 -0.00395 -0.00506 2.08843 A109 2.07474 0.00001 -0.00001 -0.00068 -0.00073 2.07401 A110 2.04986 0.00001 -0.00020 -0.00084 -0.00108 2.04878 A111 2.15667 -0.00004 0.00016 0.00053 0.00065 2.15732 A112 1.95309 0.00001 -0.00084 0.00258 0.00174 1.95483 A113 1.93846 0.00047 -0.00033 0.00271 0.00237 1.94083 A114 1.97843 0.00037 -0.00077 0.00316 0.00239 1.98082 A115 1.90909 0.00022 0.00015 -0.00095 -0.00080 1.90829 A116 1.89428 0.00025 -0.00086 0.00693 0.00585 1.90013 A117 1.85812 0.00033 0.00028 0.00341 0.00333 1.86145 A118 1.86268 0.00015 0.00371 -0.00590 -0.00220 1.86048 A119 1.85799 0.00066 0.00036 0.00907 0.00943 1.86742 A120 1.87703 -0.00071 -0.00358 -0.00281 -0.00640 1.87063 A121 2.13104 0.00217 -0.00195 -0.00714 -0.00909 2.12196 A122 2.08103 -0.00007 0.00079 -0.00418 -0.00339 2.07764 A123 2.11284 -0.00082 0.00026 -0.00151 -0.00124 2.11160 A124 2.24420 -0.00075 0.00461 0.00454 0.00915 2.25336 A125 1.79455 -0.00020 0.00011 -0.00283 -0.00272 1.79183 A126 2.02361 -0.00005 0.00090 -0.00070 0.00020 2.02381 A127 1.78101 0.00015 -0.00016 0.00494 0.00478 1.78579 A128 2.01172 -0.00014 0.00011 0.00609 0.00620 2.01792 A129 1.79983 -0.00040 -0.00077 0.00235 0.00158 1.80141 A130 2.01941 0.00056 -0.00031 -0.00916 -0.00947 2.00994 A131 2.00040 -0.00006 -0.00042 -0.00305 -0.00347 1.99693 A132 1.78023 0.00030 -0.00090 0.00328 0.00237 1.78261 A133 1.81882 -0.00022 0.00013 0.00042 0.00055 1.81938 A134 2.05976 0.00022 0.00045 -0.00093 -0.00049 2.05927 A135 2.00498 -0.00030 0.00037 -0.00243 -0.00207 2.00291 A136 1.76446 0.00008 0.00032 0.00398 0.00430 1.76877 A137 2.02616 0.00014 0.00150 0.00350 0.00501 2.03117 A138 1.79788 0.00074 -0.00333 -0.00300 -0.00631 1.79157 A139 1.71188 0.00085 -0.00073 0.00327 0.00259 1.71447 A140 2.05891 -0.00039 0.00144 -0.00161 -0.00014 2.05876 A141 2.00135 0.00031 -0.00173 -0.00794 -0.00968 1.99167 A142 1.82248 -0.00155 0.00242 0.00725 0.00967 1.83216 D1 -3.13094 -0.00023 0.00027 -0.00359 -0.00331 -3.13425 D2 0.00266 0.00019 -0.00091 0.00503 0.00412 0.00679 D3 3.13284 0.00024 -0.00056 0.00431 0.00375 3.13659 D4 -0.00081 -0.00017 0.00062 -0.00426 -0.00364 -0.00445 D5 -3.10594 0.00016 -0.00025 0.00580 0.00560 -3.10034 D6 -0.00812 0.00044 -0.00699 0.01372 0.00674 -0.00138 D7 3.09983 -0.00004 0.00088 -0.00135 -0.00044 3.09938 D8 -0.04914 0.00003 -0.00351 -0.00897 -0.01244 -0.06158 D9 -0.00018 -0.00030 0.00731 -0.00889 -0.00158 -0.00175 D10 3.13405 -0.00023 0.00292 -0.01652 -0.01358 3.12047 D11 -0.00119 -0.00006 0.00010 -0.00428 -0.00418 -0.00537 D12 -3.14104 0.00008 0.00202 0.00090 0.00292 -3.13812 D13 3.12597 0.00010 -0.00176 0.00339 0.00163 3.12760 D14 -0.01388 0.00024 0.00017 0.00856 0.00872 -0.00516 D15 0.00315 0.00008 -0.00045 0.00502 0.00457 0.00772 D16 -3.12917 0.00016 -0.00025 0.01036 0.01010 -3.11907 D17 -3.12014 -0.00012 0.00190 -0.00468 -0.00278 -3.12293 D18 0.03072 -0.00005 0.00210 0.00066 0.00275 0.03347 D19 0.01364 -0.00041 0.00408 -0.01364 -0.00955 0.00409 D20 3.13754 -0.00021 0.00181 -0.00426 -0.00245 3.13509 D21 -0.00152 -0.00006 0.00052 -0.00043 0.00009 -0.00144 D22 3.13792 -0.00023 -0.00185 -0.00680 -0.00864 3.12928 D23 0.00834 0.00002 -0.00414 -0.00017 -0.00431 0.00403 D24 -3.12605 -0.00005 0.00009 0.00727 0.00740 -3.11865 D25 -3.13147 0.00016 -0.00219 0.00509 0.00289 -3.12858 D26 0.01732 0.00009 0.00204 0.01253 0.01460 0.03192 D27 -0.00232 0.00002 0.00015 -0.00136 -0.00122 -0.00353 D28 3.13032 -0.00005 -0.00004 -0.00652 -0.00656 3.12376 D29 -3.03048 0.00009 0.00173 0.02354 0.02517 -3.00531 D30 -0.12276 -0.00030 -0.00558 -0.03101 -0.03649 -0.15925 D31 0.12038 0.00017 0.00193 0.02888 0.03070 0.15108 D32 3.02810 -0.00023 -0.00538 -0.02568 -0.03096 2.99714 D33 -0.00293 0.00000 0.00026 -0.00057 -0.00031 -0.00324 D34 -3.12259 0.00001 -0.00013 -0.00004 -0.00017 -3.12276 D35 3.12041 -0.00000 0.00050 -0.00274 -0.00223 3.11818 D36 0.00074 0.00000 0.00011 -0.00221 -0.00209 -0.00135 D37 -0.90476 0.00001 0.00120 0.00571 0.00691 -0.89786 D38 1.10222 0.00001 0.00148 0.00535 0.00683 1.10905 D39 -3.03467 -0.00000 0.00143 0.00504 0.00646 -3.02821 D40 2.25510 0.00001 0.00096 0.00787 0.00883 2.26393 D41 -2.02110 0.00001 0.00124 0.00751 0.00875 -2.01235 D42 0.12520 0.00001 0.00119 0.00720 0.00838 0.13358 D43 3.01537 0.00000 -0.00125 -0.00303 -0.00428 3.01109 D44 0.24540 0.00000 -0.00109 0.00595 0.00488 0.25028 D45 -0.14644 -0.00001 -0.00087 -0.00352 -0.00439 -0.15083 D46 -2.91642 -0.00000 -0.00072 0.00547 0.00478 -2.91164 D47 -0.03661 0.00008 0.00114 0.00079 0.00193 -0.03467 D48 3.11093 0.00007 0.00044 0.00254 0.00299 3.11392 D49 3.11853 0.00006 0.00209 0.00074 0.00283 3.12137 D50 -0.01712 0.00005 0.00139 0.00249 0.00389 -0.01323 D51 -2.97297 -0.00005 0.00102 0.00327 0.00429 -2.96868 D52 -0.19634 -0.00009 0.00074 -0.00331 -0.00255 -0.19890 D53 0.15530 -0.00003 0.00008 0.00334 0.00342 0.15872 D54 2.93192 -0.00007 -0.00020 -0.00324 -0.00342 2.92851 D55 -3.10486 -0.00028 0.00298 -0.01805 -0.01507 -3.11993 D56 0.03614 -0.00027 0.00211 -0.01639 -0.01427 0.02187 D57 0.03072 -0.00027 0.00369 -0.01982 -0.01614 0.01458 D58 -3.11146 -0.00026 0.00282 -0.01816 -0.01534 -3.12681 D59 -2.23773 0.00004 -0.00179 -0.00694 -0.00873 -2.24646 D60 2.01845 0.00001 -0.00197 -0.00613 -0.00810 2.01036 D61 -0.11697 -0.00002 -0.00190 -0.00717 -0.00907 -0.12604 D62 0.91022 0.00003 -0.00254 -0.00507 -0.00761 0.90261 D63 -1.11679 -0.00000 -0.00271 -0.00426 -0.00697 -1.12376 D64 3.03098 -0.00004 -0.00265 -0.00530 -0.00795 3.02303 D65 3.12406 -0.00010 0.00029 -0.00854 -0.00824 3.11581 D66 0.04971 0.00009 0.00102 0.00884 0.00986 0.05957 D67 -0.01696 -0.00011 0.00113 -0.01015 -0.00902 -0.02598 D68 -3.09131 0.00007 0.00186 0.00722 0.00909 -3.08222 D69 -0.53669 -0.00003 -0.00076 0.01329 0.01253 -0.52416 D70 -2.57578 0.00013 -0.00104 0.01229 0.01127 -2.56451 D71 1.63723 0.00025 -0.00113 0.01291 0.01177 1.64900 D72 1.53984 -0.00007 -0.00127 0.01003 0.00876 1.54860 D73 -0.49925 0.00009 -0.00155 0.00902 0.00749 -0.49176 D74 -2.56943 0.00020 -0.00164 0.00964 0.00800 -2.56143 D75 -2.72504 -0.00053 -0.00317 0.01606 0.01289 -2.71215 D76 1.51906 -0.00037 -0.00345 0.01506 0.01162 1.53069 D77 -0.55112 -0.00025 -0.00354 0.01568 0.01213 -0.53899 D78 -2.03602 -0.00004 -0.00247 0.00890 0.00642 -2.02960 D79 0.09352 0.00004 -0.00227 0.01089 0.00861 0.10213 D80 2.18471 0.00004 -0.00119 0.00431 0.00312 2.18782 D81 2.18718 0.00016 -0.00206 0.01219 0.01012 2.19730 D82 -1.96646 0.00023 -0.00185 0.01418 0.01231 -1.95415 D83 0.12473 0.00023 -0.00077 0.00760 0.00682 0.13154 D84 0.10464 -0.00011 -0.00080 0.00467 0.00387 0.10851 D85 2.23419 -0.00003 -0.00060 0.00665 0.00606 2.24024 D86 -1.95782 -0.00003 0.00048 0.00008 0.00056 -1.95725 D87 -0.85817 -0.00019 0.00084 -0.02931 -0.02848 -0.88666 D88 1.32479 0.00018 0.00226 -0.03133 -0.02903 1.29576 D89 -3.00685 -0.00009 0.00034 -0.02591 -0.02560 -3.03245 D90 0.37948 -0.00019 0.01171 0.00917 0.02087 0.40035 D91 -1.71895 -0.00018 0.00841 0.01403 0.02245 -1.69650 D92 2.54939 0.00008 0.00928 0.01802 0.02739 2.57679 D93 2.40267 -0.00002 0.01171 0.01243 0.02404 2.42671 D94 0.30424 -0.00001 0.00840 0.01729 0.02562 0.32986 D95 -1.71060 0.00024 0.00928 0.02128 0.03057 -1.68003 D96 -1.69672 -0.00053 0.00908 0.00692 0.01590 -1.68082 D97 2.48804 -0.00053 0.00577 0.01178 0.01748 2.50552 D98 0.47320 -0.00027 0.00664 0.01577 0.02242 0.49562 D99 -2.84042 -0.00020 -0.00996 -0.00890 -0.01899 -2.85941 D100 -0.70904 -0.00011 -0.01026 -0.01226 -0.02259 -0.73163 D101 1.37983 0.00001 -0.00825 -0.00441 -0.01273 1.36710 D102 1.41349 -0.00004 -0.00778 -0.00867 -0.01652 1.39696 D103 -2.73831 0.00005 -0.00808 -0.01203 -0.02013 -2.75844 D104 -0.64945 0.00018 -0.00607 -0.00418 -0.01027 -0.65971 D105 -0.75065 -0.00030 -0.00692 -0.00936 -0.01632 -0.76697 D106 1.38074 -0.00021 -0.00722 -0.01273 -0.01992 1.36081 D107 -2.81358 -0.00008 -0.00521 -0.00488 -0.01006 -2.82364 D108 3.12094 -0.00024 -0.03087 -0.11436 -0.14525 2.97568 D109 -1.05059 -0.00010 -0.03169 -0.11184 -0.14323 -1.19382 D110 1.00161 -0.00023 -0.03232 -0.11713 -0.14972 0.85189 D111 2.84671 -0.00009 0.00221 -0.01883 -0.01659 2.83012 D112 0.72754 -0.00001 0.00154 -0.01484 -0.01329 0.71425 D113 -1.33580 0.00009 0.00279 -0.01783 -0.01505 -1.35084 D114 -1.38162 -0.00033 0.00312 -0.02381 -0.02069 -1.40230 D115 2.78239 -0.00025 0.00245 -0.01982 -0.01738 2.76501 D116 0.71906 -0.00015 0.00370 -0.02281 -0.01914 0.69992 D117 0.76274 0.00048 0.00230 -0.01945 -0.01714 0.74560 D118 -1.35643 0.00055 0.00163 -0.01546 -0.01384 -1.37027 D119 2.86342 0.00066 0.00288 -0.01845 -0.01559 2.84783 D120 1.18146 -0.00044 -0.00474 -0.02706 -0.03179 1.14967 D121 -1.00971 -0.00084 -0.00502 -0.02199 -0.02706 -1.03677 D122 -3.01077 -0.00074 -0.00456 -0.02684 -0.03136 -3.04213 D123 2.28619 -0.00014 -0.01120 -0.02880 -0.03988 2.24630 D124 0.13070 -0.00015 -0.01152 -0.02555 -0.03702 0.09367 D125 -1.95466 -0.00016 -0.01031 -0.02456 -0.03480 -1.98946 D126 -1.90331 -0.00012 -0.00906 -0.02992 -0.03886 -1.94217 D127 2.22438 -0.00013 -0.00938 -0.02667 -0.03600 2.18838 D128 0.13902 -0.00014 -0.00817 -0.02567 -0.03378 0.10525 D129 0.14921 -0.00006 -0.01089 -0.02911 -0.03996 0.10925 D130 -2.00628 -0.00007 -0.01120 -0.02586 -0.03710 -2.04338 D131 2.19155 -0.00009 -0.00999 -0.02486 -0.03488 2.15667 D132 0.81577 0.00048 0.01036 0.12573 0.13610 0.95187 D133 -1.35651 0.00021 0.01125 0.12012 0.13103 -1.22549 D134 2.95958 0.00039 0.01272 0.11923 0.13229 3.09186 D135 1.06440 -0.00001 -0.00218 -0.03615 -0.03833 1.02607 D136 -3.10421 0.00004 -0.00131 -0.03778 -0.03909 3.13988 D137 -1.00995 0.00004 -0.00194 -0.03921 -0.04114 -1.05109 D138 -1.04220 -0.00002 -0.00198 -0.04072 -0.04273 -1.08493 D139 1.07237 0.00002 -0.00111 -0.04235 -0.04349 1.02889 D140 -3.11655 0.00003 -0.00173 -0.04377 -0.04554 3.12110 D141 -3.12145 -0.00013 -0.00319 -0.03834 -0.04150 3.12023 D142 -1.00688 -0.00009 -0.00232 -0.03997 -0.04226 -1.04914 D143 1.08738 -0.00008 -0.00295 -0.04139 -0.04431 1.04307 D144 -1.70018 -0.00030 0.00470 -0.03099 -0.02629 -1.72647 D145 0.34133 -0.00025 0.00310 -0.02274 -0.01969 0.32164 D146 2.48046 -0.00036 0.00554 -0.02929 -0.02377 2.45669 D147 -2.90438 -0.00007 0.01504 0.05117 0.06618 -2.83820 D148 1.26539 -0.00021 0.01443 0.05043 0.06484 1.33022 D149 -0.83983 0.00013 0.01410 0.05245 0.06652 -0.77331 D150 1.23673 0.00016 0.01520 0.06158 0.07674 1.31347 D151 -0.87669 0.00002 0.01460 0.06085 0.07540 -0.80129 D152 -2.98191 0.00037 0.01426 0.06287 0.07708 -2.90482 D153 -0.77465 -0.00000 0.01476 0.05352 0.06835 -0.70630 D154 -2.88807 -0.00014 0.01415 0.05278 0.06701 -2.82106 D155 1.28990 0.00020 0.01381 0.05480 0.06869 1.35859 D156 -1.27449 0.00031 0.00212 -0.00199 -0.00004 -1.27453 D157 0.77695 -0.00008 0.00078 -0.01126 -0.01085 0.76610 D158 2.90004 0.00003 0.00219 -0.00805 -0.00602 2.89402 D159 2.87930 0.00004 -0.00803 0.00278 -0.00525 2.87405 D160 -0.27106 0.00013 -0.01323 -0.00628 -0.01952 -0.29058 D161 -1.26366 0.00003 -0.00771 -0.00022 -0.00790 -1.27156 D162 1.86916 0.00012 -0.01291 -0.00929 -0.02216 1.84700 D163 0.74206 0.00023 -0.00922 0.00638 -0.00288 0.73918 D164 -2.40830 0.00032 -0.01442 -0.00269 -0.01714 -2.42544 D165 1.39206 0.00028 -0.00428 0.03117 0.02688 1.41895 D166 -0.66624 0.00007 -0.00406 0.02828 0.02427 -0.64197 D167 -2.81590 -0.00001 -0.00338 0.02782 0.02445 -2.79145 D168 1.53933 0.00003 0.00706 0.03039 0.03748 1.57682 D169 -1.22594 0.00001 0.00736 0.03798 0.04537 -1.18057 D170 -2.61875 0.00015 0.00748 0.02981 0.03749 -2.58126 D171 0.89917 0.00012 0.00779 0.03739 0.04537 0.94453 D172 -0.55483 0.00014 0.00748 0.03007 0.03732 -0.51751 D173 2.96308 0.00012 0.00778 0.03765 0.04520 3.00828 D174 1.44926 0.00021 0.00548 0.03050 0.03602 1.48528 D175 -0.57527 0.00019 0.00456 0.02503 0.02978 -0.54549 D176 -2.72180 0.00003 0.00498 0.02869 0.03378 -2.68802 D177 1.55806 0.00018 0.00773 0.03605 0.04377 1.60183 D178 -0.52806 0.00009 0.00718 0.03761 0.04478 -0.48327 D179 -2.63320 0.00037 0.00837 0.04093 0.04930 -2.58389 D180 -1.70958 -0.00011 -0.01679 -0.06916 -0.08597 -1.79555 D181 0.38003 -0.00007 -0.01684 -0.07413 -0.09095 0.28908 D182 2.47531 -0.00036 -0.01714 -0.07104 -0.08818 2.38713 D183 2.99916 -0.00015 0.00105 -0.00616 -0.00511 2.99405 D184 0.78803 0.00022 0.00026 -0.01135 -0.01110 0.77694 D185 -1.42251 -0.00058 0.00021 -0.00299 -0.00278 -1.42529 D186 -1.68536 0.00004 0.00025 0.00004 0.00029 -1.68507 D187 0.53336 -0.00026 0.00155 0.00090 0.00245 0.53581 D188 2.75073 0.00006 0.00062 -0.00509 -0.00447 2.74627 D189 3.13848 0.00033 -0.00126 -0.00322 -0.00448 3.13400 D190 0.89180 -0.00013 -0.00086 -0.00257 -0.00343 0.88837 D191 -0.93871 -0.00025 -0.00096 -0.00800 -0.00896 -0.94767 D192 0.09652 -0.00016 -0.00566 -0.02871 -0.03437 0.06215 D193 -2.18065 -0.00037 -0.00591 -0.02658 -0.03248 -2.21312 D194 2.23649 0.00086 -0.00750 -0.03446 -0.04197 2.19452 D195 -2.98270 -0.00044 0.01603 0.02168 0.03771 -2.94499 D196 -1.12528 -0.00072 0.01588 0.02086 0.03674 -1.08854 D197 1.08722 -0.00085 0.01519 0.02456 0.03976 1.12698 D198 3.05323 0.00030 0.00430 0.01609 0.02039 3.07363 D199 0.84463 -0.00000 0.00529 0.01802 0.02332 0.86796 D200 -1.35714 0.00018 0.00431 0.01856 0.02286 -1.33428 D201 2.51659 0.00037 0.01619 0.07413 0.09036 2.60695 D202 0.25941 -0.00019 0.01596 0.07322 0.08922 0.34863 D203 -1.98582 0.00106 0.01519 0.07882 0.09393 -1.89189 D204 -2.01720 -0.00000 -0.00617 -0.02879 -0.03496 -2.05216 D205 0.18594 -0.00044 -0.00637 -0.03397 -0.04033 0.14560 D206 2.42364 -0.00029 -0.00535 -0.03367 -0.03902 2.38461 D207 2.65316 0.00035 0.00350 0.02691 0.03040 2.68356 D208 -1.47202 0.00122 0.00399 0.02944 0.03346 -1.43856 D209 0.80760 -0.00035 0.00666 0.02748 0.03411 0.84172 Item Value Threshold Converged? Maximum Force 0.002306 0.002500 YES RMS Force 0.000374 0.001667 YES Maximum Displacement 1.438056 0.010000 NO RMS Displacement 0.297998 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 7.507678 4.333706 -1.981694 2 1 0 2.153404 1.488974 0.182840 3 1 0 -9.532583 -1.501085 -0.206554 4 1 0 -7.092798 -1.618038 -0.153669 5 1 0 -6.744765 2.526200 0.323895 6 1 0 -10.447919 0.850136 -0.589581 7 1 0 -10.313882 0.615883 1.142300 8 1 0 4.364513 -2.569665 0.680342 9 1 0 -3.840364 -0.159214 2.512393 10 1 0 4.195670 -0.243930 1.168946 11 1 0 -5.128402 1.664183 1.744460 12 1 0 4.001430 -2.191662 -2.162357 13 1 0 -2.941696 -0.668963 -0.364515 14 1 0 5.380980 0.390678 -1.572114 15 1 0 -5.139297 0.680885 -1.041115 16 1 0 2.414885 -3.465877 -0.724069 17 1 0 1.923202 -1.945679 0.077867 18 1 0 -3.831598 -2.701698 1.707780 19 1 0 -2.144893 -2.115651 1.598871 20 1 0 4.429132 7.220790 -0.458851 21 1 0 3.068705 6.275462 0.086244 22 1 0 -10.880119 4.409430 0.473939 23 1 0 -11.214790 2.706999 0.410044 24 1 0 6.495058 -2.653804 -0.027432 25 1 0 -1.823457 0.928765 0.883783 26 1 0 -3.365944 2.775651 0.799550 27 6 0 6.524915 4.187331 -1.536819 28 6 0 2.946585 2.177889 -0.074522 29 6 0 4.105881 3.918682 -0.453160 30 6 0 4.894469 2.850364 -0.887423 31 6 0 4.670256 5.202130 -0.611792 32 6 0 -8.959003 -0.597109 -0.023547 33 6 0 -7.623806 -0.688331 -0.001242 34 6 0 -7.400376 1.662539 0.295800 35 6 0 -8.738211 1.856969 0.291726 36 6 0 -9.186718 3.269058 0.373333 37 6 0 -9.710574 0.692019 0.217372 38 6 0 4.711208 -1.925241 -0.140803 39 6 0 -3.488310 0.203776 1.540373 40 6 0 4.896209 -0.464944 0.356682 41 6 0 -4.513869 1.217071 0.956161 42 6 0 3.624133 -1.750578 -1.232274 43 6 0 -3.549802 -0.935642 0.509094 44 6 0 4.526736 0.359960 -0.884718 45 6 0 -5.364348 0.356286 -0.011918 46 6 0 2.300410 -2.384047 -0.851871 47 6 0 -3.076609 -2.262129 1.049937 48 7 0 6.112751 2.919088 -1.436886 49 7 0 5.892932 5.311500 -1.163906 50 7 0 2.891543 3.480157 0.048520 51 7 0 4.133005 1.721992 -0.633687 52 7 0 -6.798910 0.421523 0.249721 53 7 0 4.030669 6.327426 -0.211986 54 7 0 -10.545973 3.460215 0.395659 55 8 0 8.231329 0.035447 2.240029 56 8 0 6.018070 -0.597590 3.232317 57 8 0 -0.834202 -1.622240 -2.981719 58 8 0 -2.111685 -5.435588 -0.858406 59 8 0 -8.415471 4.229287 0.419267 60 8 0 7.243896 -2.329344 1.693907 61 8 0 -0.555600 -1.026928 -0.482578 62 8 0 -0.855456 -4.371793 1.180287 63 8 0 3.415210 -0.341178 -1.415738 64 8 0 -4.936531 -0.988314 0.162072 65 8 0 5.861156 -2.458233 -0.749411 66 8 0 -2.206896 0.743586 1.758687 67 8 0 -3.859965 2.212675 0.183028 68 8 0 6.220872 -0.116492 0.773484 69 8 0 1.354786 -2.141259 -1.918663 70 8 0 -2.861066 -3.196392 -0.047812 71 8 0 -0.635534 -3.516664 -1.287595 72 15 0 6.956899 -0.894408 1.960505 73 15 0 -0.195352 -1.969181 -1.558680 74 15 0 -1.575335 -4.133118 -0.085814 75 1 0 8.952772 -0.137253 1.612231 76 1 0 6.135951 -1.272799 3.921458 77 1 0 -0.582879 -2.247421 -3.681974 78 1 0 -1.921626 -6.225855 -0.326803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754315 0.0226276 0.0188651 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7149.0434380701 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61838231 A.U. after 15 cycles Convg = 0.2696D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001896557 RMS 0.000370439 Step number 21 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.12D+00 RLast= 5.54D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.01310 0.00087 0.00239 0.00334 0.00442 Eigenvalues --- 0.00614 0.00727 0.00842 0.01054 0.01176 Eigenvalues --- 0.01392 0.01627 0.01768 0.01839 0.01928 Eigenvalues --- 0.01972 0.01990 0.02114 0.02195 0.02227 Eigenvalues --- 0.02252 0.02275 0.02302 0.02326 0.02353 Eigenvalues --- 0.02378 0.02487 0.02575 0.02610 0.02719 Eigenvalues --- 0.02774 0.02849 0.02869 0.02965 0.03132 Eigenvalues --- 0.03199 0.03226 0.03339 0.03483 0.03667 Eigenvalues --- 0.03831 0.04070 0.04221 0.04346 0.04465 Eigenvalues --- 0.04641 0.04770 0.04940 0.05000 0.05082 Eigenvalues --- 0.05118 0.05277 0.05326 0.05359 0.05391 Eigenvalues --- 0.05401 0.05429 0.05495 0.05520 0.05536 Eigenvalues --- 0.05625 0.05641 0.05715 0.05764 0.05789 Eigenvalues --- 0.05845 0.05955 0.06057 0.06094 0.06549 Eigenvalues --- 0.06716 0.07123 0.07468 0.07691 0.07770 Eigenvalues --- 0.08427 0.08476 0.09943 0.10187 0.10336 Eigenvalues --- 0.11106 0.11620 0.11719 0.12608 0.13080 Eigenvalues --- 0.13771 0.13855 0.13935 0.14178 0.14335 Eigenvalues --- 0.14534 0.14983 0.15102 0.15292 0.15474 Eigenvalues --- 0.15813 0.15972 0.15979 0.15996 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16027 0.16040 0.16198 0.16375 Eigenvalues --- 0.16578 0.16597 0.17072 0.17160 0.17672 Eigenvalues --- 0.18572 0.19545 0.20056 0.20203 0.20725 Eigenvalues --- 0.20815 0.21506 0.21680 0.21785 0.21880 Eigenvalues --- 0.21985 0.22199 0.22598 0.22719 0.22970 Eigenvalues --- 0.23337 0.23491 0.23585 0.23631 0.24376 Eigenvalues --- 0.24822 0.24960 0.24992 0.24994 0.25000 Eigenvalues --- 0.25004 0.25012 0.25155 0.25437 0.25584 Eigenvalues --- 0.25703 0.27186 0.27706 0.27840 0.28012 Eigenvalues --- 0.28164 0.28237 0.31749 0.33772 0.33932 Eigenvalues --- 0.34056 0.34091 0.34097 0.34163 0.34231 Eigenvalues --- 0.34276 0.34285 0.34346 0.34348 0.34403 Eigenvalues --- 0.34486 0.34606 0.34946 0.36941 0.37074 Eigenvalues --- 0.37686 0.38049 0.39292 0.39774 0.40109 Eigenvalues --- 0.40508 0.40830 0.41393 0.42012 0.43221 Eigenvalues --- 0.43782 0.44053 0.44610 0.48395 0.48493 Eigenvalues --- 0.48668 0.49424 0.49652 0.50320 0.50535 Eigenvalues --- 0.50963 0.51352 0.51529 0.51710 0.51899 Eigenvalues --- 0.53087 0.53353 0.54099 0.55167 0.55473 Eigenvalues --- 0.55764 0.56525 0.57504 0.58615 0.60845 Eigenvalues --- 0.61099 0.61135 0.61737 0.62226 0.64529 Eigenvalues --- 0.65170 0.71529 0.76661 0.76812 0.76835 Eigenvalues --- 0.77970 0.87222 0.91623 0.94030 0.94587 Eigenvalues --- 0.95367 0.97897 0.99217 0.99316 0.99457 Eigenvalues --- 0.99781 1.00485 1.010791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.013103 Eigenvector: 1 R1 0.00767 R2 0.00492 R3 0.00835 R4 0.01194 R5 0.00215 R6 -0.00010 R7 -0.00203 R8 -0.00408 R9 0.00699 R10 -0.00459 R11 -0.00963 R12 -0.00154 R13 0.00342 R14 -0.00167 R15 0.00201 R16 0.00442 R17 -0.00096 R18 -0.00003 R19 0.00194 R20 0.00564 R21 0.00571 R22 0.00791 R23 0.00868 R24 -0.00035 R25 0.01269 R26 -0.00668 R27 0.00093 R28 0.00127 R29 -0.00264 R30 0.00796 R31 -0.00582 R32 -0.00063 R33 0.00357 R34 -0.00282 R35 0.00893 R36 -0.00038 R37 0.00539 R38 -0.00155 R39 0.00264 R40 -0.00146 R41 0.00594 R42 0.00536 R43 -0.00160 R44 0.00267 R45 -0.00078 R46 0.00542 R47 0.01627 R48 -0.00113 R49 -0.00499 R50 0.00763 R51 0.01120 R52 -0.01314 R53 -0.00584 R54 0.00208 R55 -0.00936 R56 -0.01413 R57 -0.00881 R58 0.00324 R59 -0.00240 R60 0.00679 R61 0.01343 R62 -0.01936 R63 0.00426 R64 -0.02773 R65 -0.00387 R66 -0.00297 R67 -0.00227 R68 0.00270 R69 -0.00330 R70 0.00826 R71 -0.00937 R72 0.00303 R73 0.00455 R74 0.00658 R75 -0.00069 R76 -0.00402 R77 0.00250 R78 0.00420 R79 -0.00337 R80 -0.00557 R81 0.01756 R82 -0.01258 A1 -0.00038 A2 0.00051 A3 -0.00008 A4 0.00235 A5 0.00202 A6 -0.00289 A7 -0.00355 A8 -0.00200 A9 0.00621 A10 0.00618 A11 0.00329 A12 -0.00998 A13 0.00218 A14 -0.00271 A15 0.00013 A16 -0.00238 A17 -0.00422 A18 0.00643 A19 0.01068 A20 -0.00772 A21 -0.00315 A22 -0.00425 A23 0.00395 A24 0.00000 A25 -0.00671 A26 -0.00130 A27 0.00805 A28 -0.01026 A29 0.01185 A30 -0.00159 A31 -0.00255 A32 -0.00290 A33 0.00570 A34 0.00503 A35 -0.00125 A36 -0.00387 A37 0.00017 A38 0.01059 A39 -0.01541 A40 -0.01303 A41 0.01656 A42 0.00231 A43 -0.00921 A44 -0.01092 A45 0.04467 A46 0.00610 A47 -0.03027 A48 -0.00374 A49 -0.03628 A50 -0.00518 A51 -0.00441 A52 0.01272 A53 0.05981 A54 -0.02830 A55 0.01512 A56 -0.00361 A57 0.01079 A58 0.01221 A59 -0.01303 A60 -0.02318 A61 0.02064 A62 -0.03351 A63 -0.01177 A64 0.01026 A65 0.01310 A66 0.00163 A67 0.00509 A68 0.04028 A69 -0.00820 A70 -0.02164 A71 -0.00520 A72 -0.01339 A73 -0.00019 A74 -0.01886 A75 -0.01845 A76 -0.01265 A77 0.00908 A78 0.04157 A79 0.02548 A80 -0.00570 A81 0.01480 A82 -0.00240 A83 -0.01171 A84 -0.01979 A85 0.00255 A86 0.00884 A87 0.02333 A88 -0.00415 A89 -0.00804 A90 -0.02245 A91 0.00350 A92 -0.01017 A93 -0.02428 A94 -0.00294 A95 -0.01257 A96 0.04631 A97 -0.00317 A98 -0.00195 A99 0.00541 A100 -0.00330 A101 0.02161 A102 -0.01873 A103 0.00025 A104 -0.00909 A105 0.00239 A106 0.00432 A107 0.00213 A108 -0.00202 A109 -0.00226 A110 -0.00345 A111 0.00595 A112 0.00373 A113 0.00572 A114 0.00388 A115 -0.00634 A116 -0.00160 A117 0.01533 A118 -0.02411 A119 -0.01114 A120 -0.00951 A121 -0.00863 A122 -0.01157 A123 -0.01172 A124 -0.05652 A125 -0.02206 A126 0.00012 A127 0.02054 A128 0.03165 A129 0.01028 A130 -0.03917 A131 0.00873 A132 0.00087 A133 -0.01802 A134 0.03254 A135 -0.02206 A136 -0.00621 A137 0.00690 A138 0.05333 A139 0.01847 A140 -0.03027 A141 0.01707 A142 -0.06039 D1 -0.05196 D2 0.04962 D3 0.04674 D4 -0.05428 D5 0.04210 D6 0.08204 D7 0.01271 D8 -0.01121 D9 -0.02520 D10 -0.04912 D11 -0.03064 D12 0.02903 D13 0.03679 D14 0.09646 D15 0.02634 D16 0.05808 D17 -0.05913 D18 -0.02739 D19 -0.11018 D20 -0.02750 D21 -0.00426 D22 -0.07751 D23 -0.04338 D24 -0.02061 D25 0.01708 D26 0.03985 D27 0.01022 D28 -0.02045 D29 -0.03695 D30 -0.01963 D31 -0.00525 D32 0.01208 D33 -0.00295 D34 0.00832 D35 -0.01265 D36 -0.00137 D37 0.00123 D38 -0.00066 D39 -0.00146 D40 0.01091 D41 0.00902 D42 0.00822 D43 0.00527 D44 0.02328 D45 -0.00491 D46 0.01310 D47 -0.01323 D48 -0.01987 D49 0.01155 D50 0.00491 D51 0.02758 D52 0.00743 D53 0.00318 D54 -0.01697 D55 -0.06112 D56 -0.07696 D57 -0.05445 D58 -0.07028 D59 -0.00684 D60 -0.00644 D61 -0.00930 D62 -0.01387 D63 -0.01348 D64 -0.01633 D65 -0.01486 D66 -0.01804 D67 0.00047 D68 -0.00271 D69 0.01146 D70 0.02662 D71 0.02194 D72 0.01675 D73 0.03191 D74 0.02723 D75 0.01918 D76 0.03434 D77 0.02966 D78 -0.02260 D79 -0.04381 D80 -0.02689 D81 -0.02021 D82 -0.04142 D83 -0.02450 D84 -0.03354 D85 -0.05474 D86 -0.03783 D87 -0.04007 D88 -0.03934 D89 -0.04498 D90 -0.05884 D91 -0.06947 D92 -0.04331 D93 -0.07196 D94 -0.08259 D95 -0.05643 D96 -0.08942 D97 -0.10005 D98 -0.07389 D99 0.04332 D100 0.08408 D101 0.05318 D102 0.05520 D103 0.09596 D104 0.06506 D105 0.09060 D106 0.13137 D107 0.10047 D108 0.30115 D109 0.30230 D110 0.28471 D111 0.03078 D112 0.06465 D113 0.01420 D114 -0.00656 D115 0.02732 D116 -0.02314 D117 0.05643 D118 0.09030 D119 0.03985 D120 -0.06486 D121 -0.05798 D122 -0.09068 D123 0.03686 D124 0.02697 D125 0.06077 D126 0.06030 D127 0.05041 D128 0.08421 D129 0.04125 D130 0.03136 D131 0.06516 D132 -0.03010 D133 -0.04808 D134 -0.04329 D135 -0.07918 D136 -0.07291 D137 -0.09906 D138 -0.08876 D139 -0.08250 D140 -0.10865 D141 -0.11249 D142 -0.10622 D143 -0.13237 D144 -0.01859 D145 0.00706 D146 0.02816 D147 -0.14080 D148 -0.13677 D149 -0.14813 D150 -0.16202 D151 -0.15798 D152 -0.16934 D153 -0.13276 D154 -0.12873 D155 -0.14008 D156 -0.00049 D157 -0.00112 D158 -0.03688 D159 0.06174 D160 0.03359 D161 0.03854 D162 0.01039 D163 0.07107 D164 0.04292 D165 0.00930 D166 0.01306 D167 0.00214 D168 -0.00642 D169 0.01224 D170 0.02089 D171 0.03954 D172 -0.00868 D173 0.00998 D174 -0.02477 D175 -0.05583 D176 -0.03489 D177 -0.11788 D178 -0.13019 D179 -0.10679 D180 0.02499 D181 0.00784 D182 0.02535 D183 -0.00059 D184 -0.02423 D185 0.01003 D186 -0.00074 D187 0.00283 D188 -0.01901 D189 0.03065 D190 -0.01693 D191 -0.00529 D192 0.00615 D193 -0.00354 D194 0.04275 D195 -0.03431 D196 -0.04850 D197 -0.02545 D198 -0.02467 D199 -0.05826 D200 -0.04532 D201 -0.04849 D202 -0.08226 D203 -0.02882 D204 0.00310 D205 -0.01361 D206 0.00921 D207 -0.07038 D208 -0.04231 D209 -0.11919 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.60302 0.39698 Cosine: 0.842 > 0.500 Length: 0.891 GDIIS step was calculated using 2 of the last 21 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.47200950 RMS(Int)= 0.01461239 Iteration 2 RMS(Cart)= 0.04449375 RMS(Int)= 0.00058642 Iteration 3 RMS(Cart)= 0.00084486 RMS(Int)= 0.00020230 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00020229 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05725 -0.00031 -0.00036 0.00334 0.00298 2.06024 R2 2.04403 -0.00009 -0.00031 0.00347 0.00316 2.04719 R3 2.05247 -0.00005 -0.00040 0.00480 0.00440 2.05687 R4 2.04367 -0.00017 -0.00041 0.00525 0.00484 2.04851 R5 2.04974 0.00017 -0.00036 0.00347 0.00311 2.05285 R6 2.08715 -0.00004 0.00001 0.00018 0.00019 2.08734 R7 2.09177 -0.00019 0.00001 -0.00161 -0.00159 2.09018 R8 2.07849 0.00019 -0.00006 -0.00013 -0.00019 2.07830 R9 2.07054 -0.00009 -0.00035 0.00385 0.00350 2.07404 R10 2.06955 0.00015 0.00021 -0.00105 -0.00083 2.06872 R11 2.06921 0.00054 -0.00015 0.00149 0.00133 2.07054 R12 2.07178 -0.00005 0.00009 -0.00124 -0.00114 2.07064 R13 2.07363 0.00020 0.00063 -0.00282 -0.00220 2.07143 R14 2.07284 0.00013 0.00006 -0.00016 -0.00010 2.07274 R15 2.08321 -0.00001 0.00029 -0.00069 -0.00040 2.08281 R16 2.06992 -0.00017 0.00001 -0.00002 -0.00001 2.06991 R17 2.06911 0.00003 -0.00008 0.00056 0.00048 2.06960 R18 2.06663 -0.00008 0.00026 -0.00189 -0.00162 2.06500 R19 2.06221 0.00007 0.00011 0.00022 0.00033 2.06254 R20 1.90648 -0.00010 -0.00042 0.00409 0.00367 1.91015 R21 1.90574 -0.00009 -0.00042 0.00417 0.00375 1.90948 R22 1.90740 -0.00021 -0.00038 0.00403 0.00366 1.91105 R23 1.90371 -0.00023 -0.00039 0.00416 0.00376 1.90747 R24 1.85283 0.00017 -0.00015 0.00137 0.00122 1.85405 R25 1.83875 -0.00014 -0.00032 0.00552 0.00520 1.84395 R26 1.83323 0.00089 -0.00010 0.00171 0.00161 1.83484 R27 2.52708 -0.00005 -0.00000 0.00004 0.00005 2.52714 R28 2.53690 -0.00005 -0.00005 0.00020 0.00017 2.53706 R29 2.47408 0.00004 0.00011 -0.00187 -0.00178 2.47229 R30 2.62400 -0.00019 -0.00039 0.00395 0.00357 2.62757 R31 2.64005 0.00006 0.00004 -0.00131 -0.00128 2.63877 R32 2.66640 -0.00003 0.00005 -0.00051 -0.00047 2.66593 R33 2.61753 0.00019 -0.00011 0.00264 0.00250 2.62003 R34 2.52888 -0.00016 0.00007 -0.00158 -0.00151 2.52737 R35 2.61673 -0.00028 -0.00034 0.00428 0.00398 2.62071 R36 2.54358 -0.00011 0.00014 -0.00143 -0.00129 2.54228 R37 2.56001 0.00016 -0.00077 0.00701 0.00624 2.56625 R38 2.52939 -0.00003 0.00004 -0.00087 -0.00083 2.52856 R39 2.85640 -0.00022 0.00004 -0.00033 -0.00030 2.85609 R40 2.65586 0.00020 0.00034 -0.00109 -0.00073 2.65513 R41 2.55471 -0.00005 -0.00030 0.00272 0.00242 2.55713 R42 2.60755 -0.00020 -0.00049 0.00411 0.00363 2.61118 R43 2.80407 0.00053 0.00015 0.00060 0.00075 2.80482 R44 2.87097 -0.00015 -0.00020 0.00143 0.00122 2.87219 R45 2.59424 0.00068 -0.00010 0.00206 0.00196 2.59620 R46 2.32902 -0.00098 -0.00016 0.00089 0.00073 2.32975 R47 2.93619 0.00035 -0.00093 0.01114 0.01033 2.94652 R48 2.92971 -0.00014 0.00087 -0.00825 -0.00727 2.92244 R49 2.65697 -0.00024 0.00035 -0.00326 -0.00292 2.65406 R50 2.93963 0.00055 0.00060 0.00800 0.00855 2.94818 R51 2.90649 -0.00070 0.00126 -0.00573 -0.00453 2.90196 R52 2.65980 0.00057 -0.00017 -0.00086 -0.00103 2.65877 R53 2.90185 0.00026 0.00009 -0.00191 -0.00180 2.90005 R54 2.70559 0.00083 -0.00001 0.00216 0.00214 2.70774 R55 2.92843 0.00018 -0.00055 0.00183 0.00130 2.92973 R56 2.68351 -0.00040 0.00190 -0.01713 -0.01523 2.66828 R57 2.86481 0.00028 -0.00029 0.00357 0.00329 2.86810 R58 2.71471 -0.00019 0.00013 -0.00129 -0.00125 2.71346 R59 2.85091 -0.00051 0.00011 -0.00396 -0.00385 2.84706 R60 2.70318 -0.00066 -0.00003 -0.00190 -0.00190 2.70128 R61 2.72092 -0.00029 -0.00099 0.00772 0.00672 2.72765 R62 2.67853 -0.00029 0.00129 -0.01321 -0.01212 2.66641 R63 2.75840 -0.00008 -0.00150 0.01025 0.00875 2.76715 R64 2.68664 0.00043 0.00054 -0.01019 -0.00960 2.67703 R65 2.73273 0.00068 -0.00017 0.00302 0.00285 2.73557 R66 2.75431 -0.00021 -0.00115 0.00510 0.00395 2.75826 R67 3.02766 -0.00025 0.00038 -0.00281 -0.00243 3.02523 R68 1.83648 0.00039 -0.00012 0.00240 0.00228 1.83876 R69 3.03947 -0.00110 0.00020 -0.00495 -0.00475 3.03471 R70 1.83675 0.00022 -0.00038 0.00505 0.00467 1.84142 R71 3.01974 -0.00098 0.00108 -0.01251 -0.01142 3.00832 R72 1.83641 0.00051 -0.00013 0.00281 0.00268 1.83909 R73 3.03594 0.00018 0.00071 -0.00101 -0.00030 3.03564 R74 1.83532 0.00042 -0.00033 0.00496 0.00463 1.83994 R75 2.81086 0.00085 0.00010 0.00043 0.00054 2.81140 R76 2.78734 0.00116 -0.00063 0.00460 0.00397 2.79131 R77 2.78900 0.00036 -0.00017 0.00281 0.00264 2.79164 R78 3.02115 0.00150 -0.00076 0.00994 0.00919 3.03033 R79 3.02482 -0.00088 0.00095 -0.00956 -0.00860 3.01621 R80 3.00698 0.00050 0.00102 -0.00454 -0.00352 3.00346 R81 3.08318 0.00190 0.00051 0.01426 0.01478 3.09796 R82 3.10946 -0.00051 -0.00180 0.00456 0.00276 3.11222 A1 2.02226 -0.00002 0.00001 -0.00044 -0.00068 2.02158 A2 2.01075 0.00006 -0.00001 0.00047 0.00021 2.01096 A3 2.25017 -0.00005 -0.00001 -0.00001 -0.00021 2.24996 A4 2.18994 -0.00010 -0.00042 0.00132 0.00095 2.19088 A5 2.10977 0.00004 0.00029 -0.00067 -0.00033 2.10943 A6 1.98269 0.00006 0.00012 -0.00027 -0.00029 1.98240 A7 2.02066 0.00015 0.00022 -0.00149 -0.00133 2.01933 A8 1.94480 -0.00002 0.00001 -0.00030 -0.00055 1.94426 A9 2.31768 -0.00013 -0.00026 0.00206 0.00176 2.31944 A10 2.21709 -0.00020 -0.00025 0.00198 0.00167 2.21876 A11 1.82944 -0.00001 -0.00002 0.00065 0.00045 1.82989 A12 2.23662 0.00021 0.00028 -0.00288 -0.00267 2.23395 A13 2.07528 -0.00011 -0.00014 0.00096 0.00078 2.07607 A14 2.13359 0.00007 0.00010 -0.00085 -0.00078 2.13281 A15 2.07422 0.00003 0.00006 -0.00031 -0.00027 2.07395 A16 2.06336 0.00011 0.00000 0.00008 0.00008 2.06344 A17 2.06474 0.00004 0.00007 -0.00140 -0.00134 2.06341 A18 2.15492 -0.00015 -0.00006 0.00123 0.00116 2.15607 A19 2.14843 -0.00024 -0.00035 0.00327 0.00291 2.15133 A20 1.99968 0.00023 0.00025 -0.00235 -0.00211 1.99757 A21 2.13489 0.00002 0.00010 -0.00100 -0.00088 2.13401 A22 2.07568 0.00014 -0.00054 0.00418 0.00364 2.07932 A23 2.04151 0.00006 0.00032 -0.00169 -0.00137 2.04013 A24 2.16591 -0.00020 0.00022 -0.00249 -0.00226 2.16366 A25 2.02174 0.00068 -0.00029 0.00330 0.00301 2.02475 A26 2.12144 0.00013 0.00020 -0.00041 -0.00022 2.12122 A27 2.13998 -0.00081 0.00009 -0.00291 -0.00281 2.13717 A28 2.01826 -0.00008 0.00036 -0.00440 -0.00403 2.01423 A29 2.15836 -0.00002 -0.00057 0.00556 0.00498 2.16335 A30 2.10656 0.00010 0.00020 -0.00116 -0.00095 2.10561 A31 1.83018 0.00007 0.00017 -0.00080 -0.00063 1.82954 A32 1.91515 -0.00008 0.00018 -0.00387 -0.00368 1.91147 A33 1.93186 -0.00003 -0.00028 0.00364 0.00337 1.93523 A34 1.92359 -0.00002 -0.00049 0.00533 0.00485 1.92844 A35 1.93980 -0.00005 0.00030 -0.00329 -0.00298 1.93682 A36 1.92147 0.00011 0.00012 -0.00098 -0.00089 1.92058 A37 1.92746 -0.00011 0.00076 -0.00762 -0.00675 1.92071 A38 1.95044 -0.00017 0.00081 -0.01182 -0.01091 1.93953 A39 1.93784 0.00032 0.00062 -0.00304 -0.00249 1.93536 A40 1.77523 -0.00005 0.00006 -0.00469 -0.00518 1.77006 A41 1.97957 0.00010 -0.00171 0.02019 0.01853 1.99811 A42 1.88751 -0.00013 -0.00061 0.00684 0.00633 1.89385 A43 1.91467 -0.00023 0.00080 -0.00897 -0.00810 1.90657 A44 1.91406 0.00033 -0.00189 0.02248 0.02079 1.93485 A45 1.85666 -0.00004 -0.00085 0.01402 0.01325 1.86990 A46 1.77664 0.00016 0.00143 -0.00292 -0.00192 1.77472 A47 1.99176 0.00073 -0.00184 0.01181 0.00984 2.00160 A48 2.00923 -0.00093 0.00234 -0.03608 -0.03351 1.97572 A49 1.92941 0.00019 0.00208 -0.02525 -0.02305 1.90636 A50 1.91481 0.00001 -0.00049 0.00566 0.00531 1.92013 A51 1.90371 -0.00013 -0.00057 0.00271 0.00211 1.90581 A52 1.78993 -0.00033 -0.00146 0.01134 0.00932 1.79925 A53 2.01763 -0.00006 -0.00091 0.02230 0.02171 2.03933 A54 1.90415 0.00032 0.00132 -0.01677 -0.01533 1.88882 A55 1.94509 0.00003 -0.00048 0.00260 0.00221 1.94730 A56 1.94823 0.00014 0.00084 -0.02197 -0.02105 1.92719 A57 1.94347 -0.00017 -0.00137 0.01274 0.01122 1.95469 A58 1.80761 -0.00034 -0.00035 0.00778 0.00721 1.81482 A59 1.93647 0.00026 -0.00017 0.00433 0.00417 1.94064 A60 1.87763 0.00007 0.00170 -0.00663 -0.00487 1.87276 A61 1.88665 -0.00013 -0.00154 0.01461 0.01303 1.89967 A62 1.92331 0.00046 -0.00018 0.00332 0.00304 1.92635 A63 1.91391 -0.00017 0.00016 -0.00406 -0.00381 1.91010 A64 1.96982 -0.00040 0.00085 -0.01248 -0.01121 1.95861 A65 1.87802 0.00020 -0.00096 0.01212 0.01050 1.88853 A66 1.89127 0.00002 0.00163 -0.01330 -0.01150 1.87977 A67 1.90882 -0.00049 0.00335 -0.04063 -0.03725 1.87157 A68 1.90210 -0.00007 -0.00103 0.01164 0.01044 1.91254 A69 1.93162 0.00009 0.00111 -0.01329 -0.01202 1.91960 A70 1.98063 0.00038 0.00016 0.00074 0.00079 1.98142 A71 1.80154 0.00025 -0.00120 0.02314 0.02162 1.82316 A72 1.93763 -0.00016 -0.00227 0.01700 0.01453 1.95216 A73 1.91163 -0.00006 0.00002 -0.00011 0.00000 1.91164 A74 1.87101 -0.00001 0.00038 -0.00929 -0.00908 1.86193 A75 1.97120 0.00006 0.00041 -0.00736 -0.00683 1.96437 A76 2.01862 0.00033 0.00088 -0.00543 -0.00432 2.01430 A77 1.79858 0.00021 -0.00188 0.02009 0.01741 1.81599 A78 1.89526 -0.00053 0.00016 0.00254 0.00307 1.89833 A79 1.88350 -0.00017 -0.00118 0.01323 0.01203 1.89553 A80 1.93352 -0.00007 0.00073 -0.00722 -0.00648 1.92703 A81 1.90848 -0.00011 -0.00063 0.00745 0.00683 1.91531 A82 1.98512 0.00028 0.00138 -0.00976 -0.00831 1.97681 A83 1.85849 -0.00002 -0.00087 0.00300 0.00193 1.86042 A84 1.89238 0.00006 0.00044 -0.00566 -0.00522 1.88716 A85 1.90959 -0.00001 0.00046 -0.00373 -0.00324 1.90635 A86 1.92914 0.00029 -0.00168 0.01625 0.01458 1.94372 A87 1.89677 -0.00037 -0.00017 0.00050 0.00033 1.89710 A88 1.92473 -0.00027 0.00120 -0.00954 -0.00834 1.91639 A89 1.91125 0.00022 -0.00019 0.00138 0.00115 1.91240 A90 1.89201 0.00015 0.00035 -0.00479 -0.00445 1.88755 A91 1.91855 -0.00020 -0.00011 0.00089 0.00077 1.91933 A92 1.93106 0.00051 -0.00001 0.00538 0.00530 1.93636 A93 1.87287 0.00078 0.00121 0.00536 0.00650 1.87937 A94 1.90721 0.00023 -0.00049 0.00276 0.00227 1.90949 A95 1.91626 0.00024 0.00201 -0.02447 -0.02244 1.89382 A96 1.91769 -0.00156 -0.00258 0.00977 0.00716 1.92485 A97 1.93904 0.00014 0.00015 -0.00112 -0.00092 1.93812 A98 2.06409 0.00006 0.00004 -0.00053 -0.00046 2.06363 A99 1.81730 -0.00015 -0.00020 0.00151 0.00106 1.81836 A100 1.85053 0.00012 0.00006 -0.00139 -0.00141 1.84912 A101 2.23246 -0.00033 -0.00018 0.00491 0.00474 2.23720 A102 2.20002 0.00021 0.00017 -0.00380 -0.00361 2.19641 A103 2.04919 0.00009 -0.00004 0.00102 0.00093 2.05013 A104 2.10544 -0.00017 -0.00121 0.00400 0.00269 2.10813 A105 2.06527 0.00009 0.00218 -0.01309 -0.01096 2.05431 A106 2.08833 -0.00007 0.00165 -0.01141 -0.01160 2.07673 A107 2.06789 -0.00004 0.00162 -0.01138 -0.01145 2.05644 A108 2.08843 0.00000 0.00176 -0.01267 -0.01260 2.07583 A109 2.07401 0.00005 0.00025 -0.00234 -0.00236 2.07165 A110 2.04878 0.00008 0.00037 -0.00289 -0.00278 2.04600 A111 2.15732 -0.00015 -0.00022 0.00152 0.00102 2.15834 A112 1.95483 -0.00010 -0.00060 0.00464 0.00404 1.95887 A113 1.94083 0.00037 -0.00082 0.01010 0.00928 1.95011 A114 1.98082 0.00033 -0.00083 0.00965 0.00882 1.98964 A115 1.90829 0.00032 0.00028 -0.00328 -0.00300 1.90529 A116 1.90013 -0.00010 -0.00203 0.01862 0.01496 1.91510 A117 1.86145 0.00014 -0.00115 0.00477 0.00354 1.86499 A118 1.86048 0.00105 0.00076 -0.00481 -0.00405 1.85643 A119 1.86742 0.00088 -0.00327 0.02808 0.02482 1.89223 A120 1.87063 -0.00060 0.00222 -0.01588 -0.01366 1.85697 A121 2.12196 0.00155 0.00315 -0.00944 -0.00629 2.11567 A122 2.07764 0.00020 0.00118 -0.01225 -0.01107 2.06656 A123 2.11160 -0.00065 0.00043 -0.01303 -0.01260 2.09900 A124 2.25336 0.00100 -0.00317 0.01104 0.00787 2.26122 A125 1.79183 0.00035 0.00094 -0.01213 -0.01118 1.78065 A126 2.02381 0.00007 -0.00007 0.00292 0.00287 2.02668 A127 1.78579 -0.00029 -0.00166 0.01240 0.01077 1.79656 A128 2.01792 -0.00067 -0.00215 0.01828 0.01614 2.03406 A129 1.80141 -0.00057 -0.00055 0.00310 0.00258 1.80399 A130 2.00994 0.00103 0.00328 -0.02405 -0.02076 1.98918 A131 1.99693 -0.00020 0.00120 -0.00564 -0.00448 1.99245 A132 1.78261 0.00046 -0.00082 0.01137 0.01055 1.79316 A133 1.81938 0.00001 -0.00019 -0.00389 -0.00412 1.81526 A134 2.05927 -0.00046 0.00017 0.00045 0.00063 2.05990 A135 2.00291 0.00021 0.00072 -0.00695 -0.00626 1.99665 A136 1.76877 0.00006 -0.00149 0.00684 0.00536 1.77413 A137 2.03117 0.00014 -0.00174 0.01125 0.00954 2.04071 A138 1.79157 -0.00030 0.00219 0.00106 0.00325 1.79482 A139 1.71447 0.00056 -0.00090 0.01374 0.01282 1.72729 A140 2.05876 0.00006 0.00005 -0.01031 -0.01034 2.04843 A141 1.99167 -0.00010 0.00335 -0.01291 -0.00966 1.98200 A142 1.83216 -0.00033 -0.00335 0.00152 -0.00191 1.83025 D1 -3.13425 0.00002 0.00115 -0.02298 -0.02182 3.12711 D2 0.00679 -0.00004 -0.00143 0.02219 0.02076 0.02754 D3 3.13659 0.00002 -0.00130 0.02470 0.02340 -3.12319 D4 -0.00445 0.00007 0.00126 -0.02021 -0.01896 -0.02341 D5 -3.10034 -0.00000 -0.00194 0.02368 0.02172 -3.07862 D6 -0.00138 0.00001 -0.00234 0.03381 0.03148 0.03009 D7 3.09938 -0.00007 0.00015 -0.00104 -0.00088 3.09850 D8 -0.06158 0.00008 0.00431 -0.01696 -0.01268 -0.07427 D9 -0.00175 -0.00007 0.00055 -0.01070 -0.01017 -0.01192 D10 3.12047 0.00008 0.00471 -0.02663 -0.02197 3.09850 D11 -0.00537 0.00005 0.00145 -0.01676 -0.01533 -0.02070 D12 -3.13812 -0.00001 -0.00101 0.01163 0.01065 -3.12747 D13 3.12760 -0.00004 -0.00056 0.01085 0.01021 3.13781 D14 -0.00516 -0.00010 -0.00302 0.03924 0.03619 0.03104 D15 0.00772 -0.00002 -0.00158 0.01873 0.01715 0.02487 D16 -3.11907 -0.00007 -0.00350 0.03487 0.03137 -3.08769 D17 -3.12293 0.00010 0.00096 -0.01627 -0.01529 -3.13822 D18 0.03347 0.00005 -0.00095 -0.00012 -0.00107 0.03240 D19 0.00409 0.00006 0.00331 -0.04508 -0.04180 -0.03771 D20 3.13509 -0.00006 0.00085 -0.01123 -0.01040 3.12469 D21 -0.00144 -0.00003 -0.00003 -0.00230 -0.00230 -0.00374 D22 3.12928 0.00004 0.00299 -0.03717 -0.03416 3.09513 D23 0.00403 0.00010 0.00149 -0.01740 -0.01591 -0.01188 D24 -3.11865 -0.00004 -0.00256 -0.00198 -0.00459 -3.12324 D25 -3.12858 0.00004 -0.00100 0.01139 0.01035 -3.11824 D26 0.03192 -0.00010 -0.00506 0.02681 0.02167 0.05359 D27 -0.00353 -0.00003 0.00042 -0.00287 -0.00245 -0.00599 D28 3.12376 0.00001 0.00227 -0.01847 -0.01619 3.10757 D29 -3.00531 0.00020 -0.00872 0.04666 0.03762 -2.96768 D30 -0.15925 -0.00020 0.01264 -0.08772 -0.07475 -0.23399 D31 0.15108 0.00015 -0.01064 0.06279 0.05182 0.20290 D32 2.99714 -0.00025 0.01073 -0.07160 -0.06055 2.93659 D33 -0.00324 0.00001 0.00011 -0.00217 -0.00205 -0.00529 D34 -3.12276 -0.00003 0.00006 0.00236 0.00243 -3.12034 D35 3.11818 0.00004 0.00077 -0.00802 -0.00724 3.11094 D36 -0.00135 0.00001 0.00073 -0.00350 -0.00276 -0.00411 D37 -0.89786 -0.00002 -0.00239 0.01028 0.00790 -0.88996 D38 1.10905 -0.00000 -0.00237 0.01012 0.00776 1.11681 D39 -3.02821 -0.00000 -0.00224 0.00891 0.00667 -3.02153 D40 2.26393 -0.00006 -0.00306 0.01613 0.01306 2.27699 D41 -2.01235 -0.00004 -0.00303 0.01597 0.01293 -1.99942 D42 0.13358 -0.00004 -0.00290 0.01475 0.01184 0.14542 D43 3.01109 -0.00000 0.00148 -0.00230 -0.00084 3.01024 D44 0.25028 -0.00008 -0.00169 0.02385 0.02221 0.27249 D45 -0.15083 0.00003 0.00152 -0.00641 -0.00490 -0.15573 D46 -2.91164 -0.00005 -0.00165 0.01974 0.01815 -2.89349 D47 -0.03467 0.00013 -0.00067 0.00818 0.00752 -0.02715 D48 3.11392 0.00015 -0.00104 0.01085 0.00983 3.12375 D49 3.12137 0.00001 -0.00098 0.00805 0.00707 3.12843 D50 -0.01323 0.00003 -0.00135 0.01072 0.00938 -0.00385 D51 -2.96868 -0.00018 -0.00149 0.00237 0.00087 -2.96781 D52 -0.19890 -0.00016 0.00088 -0.01943 -0.01850 -0.21740 D53 0.15872 -0.00006 -0.00119 0.00254 0.00135 0.16007 D54 2.92851 -0.00004 0.00118 -0.01926 -0.01802 2.91049 D55 -3.11993 -0.00011 0.00522 -0.08789 -0.08267 3.08058 D56 0.02187 -0.00006 0.00495 -0.08604 -0.08109 -0.05923 D57 0.01458 -0.00012 0.00559 -0.09058 -0.08500 -0.07041 D58 -3.12681 -0.00007 0.00532 -0.08873 -0.08342 3.07296 D59 -2.24646 0.00005 0.00303 -0.01473 -0.01170 -2.25816 D60 2.01036 0.00002 0.00281 -0.01398 -0.01118 1.99918 D61 -0.12604 0.00000 0.00314 -0.01783 -0.01469 -0.14073 D62 0.90261 0.00007 0.00264 -0.01190 -0.00926 0.89335 D63 -1.12376 0.00003 0.00242 -0.01115 -0.00874 -1.13249 D64 3.02303 0.00002 0.00275 -0.01500 -0.01225 3.01078 D65 3.11581 -0.00006 0.00286 -0.02859 -0.02572 3.09009 D66 0.05957 0.00016 -0.00342 0.02296 0.01953 0.07910 D67 -0.02598 -0.00011 0.00312 -0.03038 -0.02724 -0.05322 D68 -3.08222 0.00010 -0.00315 0.02117 0.01801 -3.06421 D69 -0.52416 0.00008 -0.00434 0.02993 0.02555 -0.49861 D70 -2.56451 0.00016 -0.00390 0.02845 0.02470 -2.53981 D71 1.64900 0.00002 -0.00408 0.02991 0.02578 1.67478 D72 1.54860 -0.00019 -0.00304 0.01040 0.00738 1.55597 D73 -0.49176 -0.00011 -0.00260 0.00892 0.00652 -0.48523 D74 -2.56143 -0.00025 -0.00277 0.01038 0.00761 -2.55383 D75 -2.71215 -0.00033 -0.00447 0.02460 0.02006 -2.69209 D76 1.53069 -0.00025 -0.00403 0.02312 0.01921 1.54990 D77 -0.53899 -0.00039 -0.00420 0.02458 0.02029 -0.51870 D78 -2.02960 -0.00013 -0.00222 0.03816 0.03588 -1.99373 D79 0.10213 0.00011 -0.00298 0.04451 0.04150 0.14364 D80 2.18782 0.00003 -0.00108 0.02853 0.02740 2.21522 D81 2.19730 0.00010 -0.00351 0.05492 0.05126 2.24857 D82 -1.95415 0.00034 -0.00427 0.06127 0.05689 -1.89726 D83 0.13154 0.00026 -0.00236 0.04528 0.04279 0.17433 D84 0.10851 0.00007 -0.00134 0.03141 0.03005 0.13856 D85 2.24024 0.00031 -0.00210 0.03776 0.03568 2.27592 D86 -1.95725 0.00023 -0.00020 0.02177 0.02158 -1.93568 D87 -0.88666 -0.00001 0.00987 -0.07672 -0.06686 -0.95352 D88 1.29576 0.00018 0.01006 -0.07371 -0.06348 1.23228 D89 -3.03245 0.00009 0.00887 -0.06461 -0.05590 -3.08835 D90 0.40035 -0.00019 -0.00723 -0.07742 -0.08464 0.31571 D91 -1.69650 -0.00018 -0.00778 -0.05726 -0.06502 -1.76152 D92 2.57679 -0.00020 -0.00949 -0.05568 -0.06513 2.51166 D93 2.42671 0.00017 -0.00833 -0.05696 -0.06528 2.36143 D94 0.32986 0.00019 -0.00888 -0.03680 -0.04566 0.28420 D95 -1.68003 0.00017 -0.01059 -0.03522 -0.04577 -1.72581 D96 -1.68082 -0.00046 -0.00551 -0.09677 -0.10234 -1.78316 D97 2.50552 -0.00044 -0.00606 -0.07661 -0.08272 2.42279 D98 0.49562 -0.00046 -0.00777 -0.07502 -0.08283 0.41279 D99 -2.85941 -0.00012 0.00658 0.02035 0.02679 -2.83262 D100 -0.73163 -0.00031 0.00783 0.00616 0.01402 -0.71761 D101 1.36710 -0.00014 0.00441 0.04192 0.04643 1.41353 D102 1.39696 -0.00008 0.00573 0.02285 0.02847 1.42543 D103 -2.75844 -0.00026 0.00698 0.00865 0.01570 -2.74274 D104 -0.65971 -0.00009 0.00356 0.04442 0.04811 -0.61160 D105 -0.76697 -0.00056 0.00566 0.03073 0.03614 -0.73083 D106 1.36081 -0.00075 0.00690 0.01653 0.02337 1.38418 D107 -2.82364 -0.00058 0.00349 0.05230 0.05578 -2.76787 D108 2.97568 -0.00109 0.05034 -0.22169 -0.17142 2.80427 D109 -1.19382 -0.00096 0.04964 -0.21588 -0.16604 -1.35987 D110 0.85189 -0.00089 0.05188 -0.23769 -0.18595 0.66594 D111 2.83012 -0.00011 0.00575 -0.03952 -0.03364 2.79647 D112 0.71425 -0.00028 0.00461 -0.02338 -0.01873 0.69551 D113 -1.35084 0.00005 0.00521 -0.03713 -0.03198 -1.38282 D114 -1.40230 -0.00005 0.00717 -0.06016 -0.05297 -1.45528 D115 2.76501 -0.00023 0.00602 -0.04401 -0.03806 2.72695 D116 0.69992 0.00011 0.00663 -0.05776 -0.05131 0.64861 D117 0.74560 -0.00015 0.00594 -0.03604 -0.03008 0.71552 D118 -1.37027 -0.00032 0.00480 -0.01990 -0.01517 -1.38544 D119 2.84783 0.00001 0.00540 -0.03365 -0.02842 2.81941 D120 1.14967 -0.00002 0.01102 -0.05128 -0.04024 1.10943 D121 -1.03677 -0.00013 0.00938 -0.03655 -0.02747 -1.06423 D122 -3.04213 0.00011 0.01087 -0.05279 -0.04166 -3.08378 D123 2.24630 -0.00011 0.01382 0.00167 0.01554 2.26185 D124 0.09367 -0.00009 0.01283 0.00777 0.02067 0.11434 D125 -1.98946 -0.00032 0.01206 0.01851 0.03068 -1.95879 D126 -1.94217 -0.00020 0.01347 -0.00174 0.01176 -1.93042 D127 2.18838 -0.00019 0.01248 0.00436 0.01688 2.20527 D128 0.10525 -0.00042 0.01170 0.01509 0.02689 0.13214 D129 0.10925 -0.00003 0.01385 0.00404 0.01783 0.12708 D130 -2.04338 -0.00002 0.01286 0.01013 0.02295 -2.02042 D131 2.15667 -0.00025 0.01209 0.02087 0.03296 2.18963 D132 0.95187 0.00040 -0.04716 0.33149 0.28441 1.23628 D133 -1.22549 0.00029 -0.04541 0.31550 0.26993 -0.95556 D134 3.09186 0.00052 -0.04584 0.30774 0.26198 -2.92934 D135 1.02607 0.00001 0.01328 -0.16973 -0.15646 0.86961 D136 3.13988 0.00000 0.01355 -0.17001 -0.15651 2.98338 D137 -1.05109 0.00021 0.01426 -0.17696 -0.16272 -1.21381 D138 -1.08493 0.00012 0.01481 -0.18231 -0.16763 -1.25256 D139 1.02889 0.00011 0.01507 -0.18260 -0.16768 0.86121 D140 3.12110 0.00031 0.01578 -0.18955 -0.17389 2.94721 D141 3.12023 0.00009 0.01438 -0.18090 -0.16635 2.95388 D142 -1.04914 0.00009 0.01465 -0.18118 -0.16640 -1.21554 D143 1.04307 0.00029 0.01536 -0.18813 -0.17261 0.87047 D144 -1.72647 -0.00006 0.00911 -0.10913 -0.10012 -1.82659 D145 0.32164 -0.00019 0.00682 -0.08704 -0.08063 0.24102 D146 2.45669 -0.00053 0.00824 -0.10267 -0.09468 2.36201 D147 -2.83820 0.00017 -0.02293 0.05202 0.02899 -2.80921 D148 1.33022 -0.00006 -0.02247 0.04569 0.02312 1.35334 D149 -0.77331 0.00047 -0.02305 0.06801 0.04489 -0.72842 D150 1.31347 0.00059 -0.02659 0.09522 0.06862 1.38210 D151 -0.80129 0.00037 -0.02613 0.08888 0.06276 -0.73853 D152 -2.90482 0.00090 -0.02671 0.11121 0.08453 -2.82029 D153 -0.70630 0.00014 -0.02369 0.05420 0.03057 -0.67572 D154 -2.82106 -0.00009 -0.02322 0.04786 0.02471 -2.79635 D155 1.35859 0.00044 -0.02380 0.07019 0.04648 1.40508 D156 -1.27453 0.00019 0.00002 0.00742 0.00726 -1.26727 D157 0.76610 -0.00021 0.00376 -0.03327 -0.02987 0.73623 D158 2.89402 0.00032 0.00209 -0.00975 -0.00755 2.88647 D159 2.87405 -0.00010 0.00182 0.07500 0.07683 2.95087 D160 -0.29058 0.00008 0.00676 0.05612 0.06288 -0.22770 D161 -1.27156 0.00005 0.00274 0.06407 0.06710 -1.20446 D162 1.84700 0.00022 0.00768 0.04519 0.05315 1.90015 D163 0.73918 0.00014 0.00100 0.08790 0.08861 0.82780 D164 -2.42544 0.00032 0.00594 0.06902 0.07466 -2.35078 D165 1.41895 0.00008 -0.00932 0.09896 0.08949 1.50843 D166 -0.64197 -0.00000 -0.00841 0.09056 0.08235 -0.55962 D167 -2.79145 -0.00024 -0.00847 0.08452 0.07604 -2.71541 D168 1.57682 0.00007 -0.01299 0.06847 0.05551 1.63232 D169 -1.18057 -0.00001 -0.01572 0.09181 0.07607 -1.10450 D170 -2.58126 0.00000 -0.01299 0.07333 0.06041 -2.52085 D171 0.94453 -0.00007 -0.01572 0.09667 0.08098 1.02551 D172 -0.51751 0.00020 -0.01293 0.06725 0.05429 -0.46322 D173 3.00828 0.00012 -0.01566 0.09059 0.07485 3.08314 D174 1.48528 0.00020 -0.01248 0.03683 0.02440 1.50968 D175 -0.54549 0.00046 -0.01032 0.01593 0.00566 -0.53982 D176 -2.68802 0.00009 -0.01171 0.02906 0.01739 -2.67062 D177 1.60183 0.00055 -0.01517 0.08385 0.06868 1.67052 D178 -0.48327 0.00066 -0.01552 0.08726 0.07174 -0.41154 D179 -2.58389 0.00077 -0.01708 0.10093 0.08385 -2.50005 D180 -1.79555 -0.00002 0.02979 -0.11524 -0.08542 -1.88097 D181 0.28908 0.00033 0.03152 -0.12473 -0.09322 0.19586 D182 2.38713 -0.00022 0.03056 -0.13056 -0.10002 2.28711 D183 2.99405 -0.00016 0.00177 -0.02132 -0.01953 2.97453 D184 0.77694 0.00039 0.00385 -0.03729 -0.03344 0.74349 D185 -1.42529 -0.00075 0.00096 -0.01788 -0.01694 -1.44223 D186 -1.68507 -0.00015 -0.00010 -0.00820 -0.00830 -1.69337 D187 0.53581 -0.00023 -0.00085 -0.00201 -0.00287 0.53294 D188 2.74627 0.00022 0.00155 -0.01866 -0.01711 2.72915 D189 3.13400 -0.00018 0.00155 -0.00227 -0.00074 3.13326 D190 0.88837 0.00018 0.00119 -0.00781 -0.00663 0.88174 D191 -0.94767 -0.00004 0.00311 -0.01767 -0.01455 -0.96221 D192 0.06215 0.00002 0.01191 -0.06278 -0.05091 0.01124 D193 -2.21312 0.00009 0.01125 -0.05805 -0.04678 -2.25991 D194 2.19452 0.00035 0.01454 -0.06374 -0.04918 2.14535 D195 -2.94499 -0.00077 -0.01307 -0.01275 -0.02584 -2.97083 D196 -1.08854 -0.00066 -0.01273 -0.02097 -0.03369 -1.12223 D197 1.12698 -0.00129 -0.01378 -0.01077 -0.02454 1.10244 D198 3.07363 0.00022 -0.00707 0.02879 0.02171 3.09534 D199 0.86796 0.00040 -0.00808 0.02658 0.01849 0.88644 D200 -1.33428 0.00038 -0.00792 0.02981 0.02190 -1.31238 D201 2.60695 0.00025 -0.03131 0.15740 0.12607 2.73303 D202 0.34863 0.00028 -0.03092 0.14883 0.11796 0.46659 D203 -1.89189 0.00067 -0.03255 0.17294 0.14036 -1.75153 D204 -2.05216 0.00016 0.01212 -0.05966 -0.04756 -2.09973 D205 0.14560 0.00005 0.01398 -0.07429 -0.06029 0.08531 D206 2.38461 -0.00036 0.01352 -0.07292 -0.05939 2.32522 D207 2.68356 0.00079 -0.01054 0.07340 0.06289 2.74645 D208 -1.43856 0.00126 -0.01159 0.08945 0.07779 -1.36077 D209 0.84172 0.00100 -0.01182 0.06757 0.05579 0.89751 Item Value Threshold Converged? Maximum Force 0.001897 0.002500 YES RMS Force 0.000370 0.001667 YES Maximum Displacement 2.200195 0.010000 NO RMS Displacement 0.499083 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 6.502445 4.872926 -2.004240 2 1 0 1.681755 1.110507 0.018588 3 1 0 -9.194567 -1.475840 0.619741 4 1 0 -6.768224 -1.714638 0.399780 5 1 0 -6.222861 2.430590 0.141878 6 1 0 -10.076970 0.825711 -0.018934 7 1 0 -9.715315 0.873579 1.694427 8 1 0 4.413100 -2.473987 0.704804 9 1 0 -3.096550 -0.152698 2.344641 10 1 0 3.866742 -0.222483 1.113869 11 1 0 -4.475052 1.585327 1.578213 12 1 0 4.255245 -2.244655 -2.158555 13 1 0 -2.678668 -1.020371 -0.542252 14 1 0 5.188433 0.634349 -1.498978 15 1 0 -4.883239 0.387311 -1.091766 16 1 0 2.664488 -3.646493 -0.921612 17 1 0 2.084831 -2.229515 -0.002138 18 1 0 -3.398218 -2.817105 1.799346 19 1 0 -1.713447 -2.309757 1.476608 20 1 0 2.864568 7.153318 -0.707829 21 1 0 1.682076 5.980440 -0.199114 22 1 0 -10.272979 4.509293 0.367410 23 1 0 -10.667976 2.827755 0.563067 24 1 0 6.606940 -2.225822 0.209646 25 1 0 -1.276992 0.413440 0.267527 26 1 0 -2.650911 2.380285 0.269010 27 6 0 5.538582 4.552085 -1.608474 28 6 0 2.346343 1.932868 -0.217302 29 6 0 3.173578 3.854243 -0.600466 30 6 0 4.173353 2.947411 -0.958204 31 6 0 3.492157 5.217159 -0.777064 32 6 0 -8.570360 -0.585008 0.581013 33 6 0 -7.247508 -0.744063 0.457885 34 6 0 -6.908909 1.610547 0.334132 35 6 0 -8.231055 1.872171 0.454811 36 6 0 -8.624938 3.298952 0.344618 37 6 0 -9.241541 0.763837 0.701001 38 6 0 4.752596 -1.803589 -0.098221 39 6 0 -2.900924 0.059544 1.285741 40 6 0 4.665926 -0.319496 0.372046 41 6 0 -3.970544 1.064551 0.756761 42 6 0 3.760210 -1.807324 -1.284303 43 6 0 -3.180851 -1.177123 0.419411 44 6 0 4.284858 0.430171 -0.911666 45 6 0 -4.975052 0.170721 -0.014989 46 6 0 2.485737 -2.566658 -0.963926 47 6 0 -2.699963 -2.464839 1.036158 48 7 0 5.377776 3.232251 -1.465090 49 7 0 4.691516 5.544227 -1.291309 50 7 0 2.051185 3.203073 -0.112125 51 7 0 3.623066 1.697817 -0.715379 52 7 0 -6.360834 0.345354 0.424700 53 7 0 2.641734 6.211961 -0.414696 54 7 0 -9.976052 3.542943 0.393889 55 8 0 7.688880 0.773984 2.536569 56 8 0 5.503876 -0.100009 3.357994 57 8 0 -0.706424 -1.797523 -3.000699 58 8 0 -1.793245 -5.715909 -0.825890 59 8 0 -7.823223 4.226522 0.215023 60 8 0 7.085653 -1.724911 2.021881 61 8 0 -0.363065 -1.235144 -0.509379 62 8 0 -0.466414 -4.558533 1.126521 63 8 0 3.398113 -0.447626 -1.570521 64 8 0 -4.598589 -1.171545 0.236855 65 8 0 6.016364 -2.190843 -0.573039 66 8 0 -1.572149 0.512498 1.192303 67 8 0 -3.408427 1.965056 -0.174281 68 8 0 5.865810 0.265313 0.893011 69 8 0 1.524225 -2.296197 -2.011732 70 8 0 -2.594386 -3.505194 0.017844 71 8 0 -0.434013 -3.716939 -1.349421 72 15 0 6.585596 -0.334409 2.194441 73 15 0 -0.014485 -2.154072 -1.612050 74 15 0 -1.273510 -4.381510 -0.098053 75 1 0 8.495966 0.666891 2.003723 76 1 0 5.630858 -0.720010 4.098939 77 1 0 -0.469410 -2.400073 -3.727259 78 1 0 -1.492868 -6.492751 -0.321614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0717755 0.0260161 0.0210454 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7298.5552159541 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61635210 A.U. after 14 cycles Convg = 0.8722D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028215508 RMS 0.002894363 Step number 22 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.85D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -0.01143 0.00154 0.00258 0.00361 0.00456 Eigenvalues --- 0.00612 0.00678 0.00991 0.01124 0.01179 Eigenvalues --- 0.01395 0.01686 0.01719 0.01840 0.01936 Eigenvalues --- 0.01988 0.02055 0.02137 0.02182 0.02204 Eigenvalues --- 0.02232 0.02278 0.02308 0.02325 0.02351 Eigenvalues --- 0.02379 0.02483 0.02575 0.02611 0.02721 Eigenvalues --- 0.02752 0.02847 0.02870 0.02944 0.03200 Eigenvalues --- 0.03240 0.03327 0.03430 0.03546 0.03684 Eigenvalues --- 0.03854 0.04168 0.04360 0.04409 0.04474 Eigenvalues --- 0.04722 0.04792 0.04934 0.05001 0.05089 Eigenvalues --- 0.05133 0.05297 0.05377 0.05394 0.05415 Eigenvalues --- 0.05435 0.05495 0.05519 0.05528 0.05589 Eigenvalues --- 0.05599 0.05684 0.05696 0.05763 0.05790 Eigenvalues --- 0.05925 0.05979 0.06055 0.06444 0.06660 Eigenvalues --- 0.06696 0.07126 0.07540 0.07674 0.07952 Eigenvalues --- 0.08393 0.08433 0.09937 0.10300 0.10437 Eigenvalues --- 0.11113 0.11614 0.11813 0.12751 0.13439 Eigenvalues --- 0.13746 0.13920 0.14102 0.14243 0.14452 Eigenvalues --- 0.14618 0.15114 0.15323 0.15404 0.15663 Eigenvalues --- 0.15938 0.15972 0.15990 0.15995 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16033 0.16051 0.16167 0.16371 Eigenvalues --- 0.16568 0.16614 0.17084 0.17191 0.17771 Eigenvalues --- 0.18637 0.19624 0.20106 0.20242 0.20728 Eigenvalues --- 0.20810 0.21538 0.21641 0.21761 0.21869 Eigenvalues --- 0.21981 0.22190 0.22662 0.22811 0.22882 Eigenvalues --- 0.23327 0.23443 0.23589 0.23641 0.24719 Eigenvalues --- 0.24811 0.24960 0.24982 0.24988 0.24994 Eigenvalues --- 0.24998 0.25016 0.25363 0.25489 0.25561 Eigenvalues --- 0.25759 0.27243 0.27777 0.27947 0.28118 Eigenvalues --- 0.28260 0.28307 0.33767 0.33931 0.34053 Eigenvalues --- 0.34091 0.34096 0.34106 0.34226 0.34244 Eigenvalues --- 0.34283 0.34289 0.34347 0.34381 0.34460 Eigenvalues --- 0.34482 0.34608 0.36868 0.37041 0.37680 Eigenvalues --- 0.38128 0.39092 0.39741 0.40040 0.40280 Eigenvalues --- 0.40791 0.41276 0.41896 0.43218 0.43780 Eigenvalues --- 0.44053 0.44605 0.48387 0.48472 0.48636 Eigenvalues --- 0.49224 0.49466 0.50313 0.50525 0.50959 Eigenvalues --- 0.51105 0.51487 0.51635 0.51895 0.52955 Eigenvalues --- 0.53180 0.53372 0.54922 0.55464 0.55626 Eigenvalues --- 0.56146 0.57079 0.57703 0.60845 0.61091 Eigenvalues --- 0.61135 0.61688 0.62081 0.64138 0.64626 Eigenvalues --- 0.65149 0.71524 0.76680 0.76812 0.76885 Eigenvalues --- 0.78118 0.87569 0.91619 0.94383 0.94678 Eigenvalues --- 0.95472 0.98258 0.99227 0.99450 0.99735 Eigenvalues --- 1.00182 1.00723 1.010851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.011430 Eigenvector: 1 R1 0.00543 R2 0.00321 R3 0.00554 R4 0.00848 R5 0.00070 R6 -0.00009 R7 -0.00137 R8 -0.00329 R9 0.00442 R10 -0.00336 R11 -0.00848 R12 -0.00103 R13 0.00454 R14 -0.00128 R15 0.00194 R16 0.00358 R17 -0.00098 R18 0.00054 R19 0.00145 R20 0.00352 R21 0.00356 R22 0.00539 R23 0.00598 R24 -0.00062 R25 0.00859 R26 -0.00581 R27 0.00088 R28 0.00108 R29 -0.00157 R30 0.00577 R31 -0.00468 R32 -0.00037 R33 0.00220 R34 -0.00195 R35 0.00640 R36 0.00013 R37 0.00277 R38 -0.00099 R39 0.00235 R40 -0.00106 R41 0.00423 R42 0.00346 R43 -0.00173 R44 0.00178 R45 -0.00152 R46 0.00423 R47 0.01165 R48 0.00074 R49 -0.00244 R50 0.00500 R51 0.01686 R52 -0.01215 R53 -0.00495 R54 0.00075 R55 -0.00930 R56 -0.00728 R57 -0.00688 R58 0.00279 R59 -0.00028 R60 0.00565 R61 0.00921 R62 -0.01292 R63 0.00070 R64 -0.02121 R65 -0.00394 R66 -0.00216 R67 -0.00123 R68 0.00135 R69 -0.00165 R70 0.00535 R71 -0.00503 R72 0.00157 R73 0.00415 R74 0.00396 R75 -0.00096 R76 -0.00531 R77 0.00136 R78 0.00112 R79 -0.00088 R80 -0.00289 R81 0.01137 R82 -0.01157 A1 -0.00107 A2 -0.00061 A3 -0.00091 A4 0.00129 A5 0.00277 A6 -0.00319 A7 -0.00276 A8 -0.00295 A9 0.00468 A10 0.00446 A11 0.00203 A12 -0.00810 A13 0.00147 A14 -0.00214 A15 0.00007 A16 -0.00199 A17 -0.00328 A18 0.00511 A19 0.00816 A20 -0.00565 A21 -0.00270 A22 -0.00419 A23 0.00315 A24 0.00080 A25 -0.00677 A26 -0.00134 A27 0.00816 A28 -0.00696 A29 0.00837 A30 -0.00138 A31 -0.00185 A32 -0.00154 A33 0.00400 A34 0.00276 A35 -0.00019 A36 -0.00304 A37 0.00144 A38 0.00988 A39 -0.01253 A40 -0.00971 A41 0.01076 A42 0.00125 A43 -0.00542 A44 -0.01602 A45 0.02933 A46 0.00710 A47 -0.03303 A48 0.01488 A49 -0.02448 A50 -0.00509 A51 -0.00423 A52 0.00911 A53 0.04544 A54 -0.02202 A55 0.01308 A56 -0.00064 A57 0.00706 A58 0.00745 A59 -0.01212 A60 -0.01608 A61 0.01391 A62 -0.02839 A63 -0.00887 A64 0.01003 A65 0.00942 A66 0.00397 A67 0.02232 A68 0.03480 A69 -0.00609 A70 -0.01919 A71 -0.01234 A72 -0.02024 A73 -0.00030 A74 -0.01515 A75 -0.01466 A76 -0.01042 A77 0.00456 A78 0.03606 A79 0.01974 A80 -0.00355 A81 0.01304 A82 -0.00156 A83 -0.01115 A84 -0.01636 A85 0.00277 A86 0.00326 A87 0.01935 A88 -0.00088 A89 -0.00665 A90 -0.01799 A91 0.00194 A92 -0.01678 A93 -0.03369 A94 -0.00011 A95 0.00469 A96 0.04418 A97 -0.00212 A98 -0.00140 A99 0.00337 A100 -0.00268 A101 0.01793 A102 -0.01585 A103 -0.00004 A104 -0.00830 A105 0.00360 A106 0.00670 A107 0.00474 A108 0.00168 A109 -0.00137 A110 -0.00214 A111 0.00475 A112 0.00164 A113 0.00233 A114 0.00108 A115 -0.00530 A116 -0.00363 A117 0.01296 A118 -0.01716 A119 -0.01728 A120 -0.00318 A121 -0.00596 A122 -0.00690 A123 0.00483 A124 -0.04145 A125 -0.01485 A126 -0.00021 A127 0.01411 A128 0.02279 A129 0.00749 A130 -0.02801 A131 0.00873 A132 -0.00183 A133 -0.01503 A134 0.02735 A135 -0.01738 A136 -0.00620 A137 0.00128 A138 0.04081 A139 0.00449 A140 -0.02435 A141 0.02022 A142 -0.04087 D1 -0.04022 D2 0.03915 D3 0.03561 D4 -0.04337 D5 0.03091 D6 0.06155 D7 0.01268 D8 -0.00800 D9 -0.01635 D10 -0.03703 D11 -0.02425 D12 0.02324 D13 0.02896 D14 0.07644 D15 0.02026 D16 0.04487 D17 -0.04748 D18 -0.02288 D19 -0.08539 D20 -0.01982 D21 -0.00303 D22 -0.06099 D23 -0.03648 D24 -0.01720 D25 0.01122 D26 0.03050 D27 0.00882 D28 -0.01498 D29 -0.03868 D30 -0.00280 D31 -0.01413 D32 0.02175 D33 -0.00225 D34 0.00657 D35 -0.01017 D36 -0.00135 D37 -0.00024 D38 -0.00180 D39 -0.00225 D40 0.00766 D41 0.00610 D42 0.00565 D43 0.00468 D44 0.01670 D45 -0.00322 D46 0.00879 D47 -0.01235 D48 -0.01848 D49 0.00841 D50 0.00228 D51 0.02325 D52 0.00884 D53 0.00287 D54 -0.01155 D55 -0.04145 D56 -0.05564 D57 -0.03531 D58 -0.04951 D59 -0.00425 D60 -0.00431 D61 -0.00559 D62 -0.01070 D63 -0.01076 D64 -0.01204 D65 -0.00863 D66 -0.01968 D67 0.00506 D68 -0.00598 D69 0.00664 D70 0.01856 D71 0.01503 D72 0.01352 D73 0.02544 D74 0.02191 D75 0.01396 D76 0.02588 D77 0.02235 D78 -0.02387 D79 -0.04345 D80 -0.02646 D81 -0.02450 D82 -0.04408 D83 -0.02709 D84 -0.03235 D85 -0.05193 D86 -0.03495 D87 -0.02710 D88 -0.02703 D89 -0.03226 D90 -0.04591 D91 -0.05614 D92 -0.03591 D93 -0.06280 D94 -0.07303 D95 -0.05281 D96 -0.05755 D97 -0.06778 D98 -0.04756 D99 0.04053 D100 0.08782 D101 0.04342 D102 0.04969 D103 0.09698 D104 0.05258 D105 0.07715 D106 0.12445 D107 0.08004 D108 0.30078 D109 0.29399 D110 0.29081 D111 0.02874 D112 0.05590 D113 0.01395 D114 0.00306 D115 0.03022 D116 -0.01174 D117 0.05007 D118 0.07724 D119 0.03528 D120 -0.04903 D121 -0.04715 D122 -0.07059 D123 0.04124 D124 0.03242 D125 0.06076 D126 0.06059 D127 0.05177 D128 0.08012 D129 0.04322 D130 0.03440 D131 0.06274 D132 -0.06746 D133 -0.08078 D134 -0.07459 D135 -0.06633 D136 -0.06131 D137 -0.08065 D138 -0.07093 D139 -0.06591 D140 -0.08526 D141 -0.09102 D142 -0.08600 D143 -0.10535 D144 0.00094 D145 0.01810 D146 0.03788 D147 -0.16160 D148 -0.15309 D149 -0.18577 D150 -0.20196 D151 -0.19345 D152 -0.22613 D153 -0.15866 D154 -0.15015 D155 -0.18284 D156 -0.01064 D157 0.00599 D158 -0.03695 D159 0.05044 D160 0.02630 D161 0.03200 D162 0.00785 D163 0.05658 D164 0.03244 D165 -0.00695 D166 -0.00189 D167 -0.01115 D168 -0.01448 D169 -0.00161 D170 0.00742 D171 0.02029 D172 -0.01816 D173 -0.00529 D174 -0.03579 D175 -0.05973 D176 -0.04237 D177 -0.11453 D178 -0.12554 D179 -0.10990 D180 0.04473 D181 0.03077 D182 0.05993 D183 0.00352 D184 -0.01406 D185 0.01112 D186 -0.00036 D187 0.00246 D188 -0.01302 D189 0.02630 D190 -0.01293 D191 -0.00110 D192 0.01467 D193 0.01133 D194 0.04336 D195 -0.03110 D196 -0.04033 D197 -0.02380 D198 -0.02992 D199 -0.05841 D200 -0.04832 D201 -0.09413 D202 -0.11338 D203 -0.08810 D204 0.01195 D205 0.00113 D206 0.02024 D207 -0.07641 D208 -0.06203 D209 -0.11139 Cosine: 0.652 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.26368026 RMS(Int)= 0.00321472 Iteration 2 RMS(Cart)= 0.01372956 RMS(Int)= 0.00007724 Iteration 3 RMS(Cart)= 0.00007356 RMS(Int)= 0.00007557 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06024 -0.00137 0.00000 -0.00475 -0.00475 2.05549 R2 2.04719 -0.00079 0.00000 -0.00277 -0.00277 2.04442 R3 2.05687 -0.00154 0.00000 -0.00448 -0.00448 2.05239 R4 2.04851 -0.00219 0.00000 -0.00644 -0.00644 2.04206 R5 2.05285 -0.00061 0.00000 -0.00101 -0.00101 2.05184 R6 2.08734 0.00003 0.00000 -0.00001 -0.00001 2.08732 R7 2.09018 0.00008 0.00000 0.00025 0.00025 2.09043 R8 2.07830 0.00055 0.00000 0.00246 0.00246 2.08077 R9 2.07404 -0.00116 0.00000 -0.00408 -0.00408 2.06996 R10 2.06872 0.00066 0.00000 0.00304 0.00304 2.07176 R11 2.07054 0.00104 0.00000 0.00602 0.00602 2.07656 R12 2.07064 0.00004 0.00000 0.00062 0.00062 2.07126 R13 2.07143 -0.00020 0.00000 0.00036 0.00036 2.07179 R14 2.07274 0.00021 0.00000 0.00130 0.00130 2.07404 R15 2.08281 -0.00026 0.00000 -0.00058 -0.00058 2.08223 R16 2.06991 -0.00066 0.00000 -0.00272 -0.00272 2.06719 R17 2.06960 -0.00010 0.00000 0.00046 0.00046 2.07005 R18 2.06500 0.00020 0.00000 0.00013 0.00013 2.06513 R19 2.06254 -0.00054 0.00000 -0.00063 -0.00063 2.06190 R20 1.91015 -0.00131 0.00000 -0.00330 -0.00330 1.90685 R21 1.90948 -0.00131 0.00000 -0.00331 -0.00331 1.90618 R22 1.91105 -0.00187 0.00000 -0.00455 -0.00455 1.90651 R23 1.90747 -0.00220 0.00000 -0.00502 -0.00502 1.90246 R24 1.85405 -0.00056 0.00000 0.00018 0.00018 1.85423 R25 1.84395 -0.00371 0.00000 -0.00694 -0.00694 1.83701 R26 1.83484 0.00212 0.00000 0.00515 0.00515 1.83998 R27 2.52714 0.00011 0.00000 -0.00047 -0.00047 2.52667 R28 2.53706 -0.00010 0.00000 -0.00074 -0.00074 2.53633 R29 2.47229 0.00060 0.00000 0.00148 0.00145 2.47374 R30 2.62757 -0.00103 0.00000 -0.00440 -0.00436 2.62321 R31 2.63877 0.00053 0.00000 0.00280 0.00279 2.64156 R32 2.66593 -0.00004 0.00000 0.00026 0.00025 2.66618 R33 2.62003 -0.00067 0.00000 -0.00121 -0.00126 2.61876 R34 2.52737 0.00043 0.00000 0.00104 0.00104 2.52841 R35 2.62071 -0.00165 0.00000 -0.00504 -0.00499 2.61572 R36 2.54228 0.00030 0.00000 0.00012 0.00012 2.54240 R37 2.56625 -0.00098 0.00000 -0.00286 -0.00286 2.56338 R38 2.52856 0.00047 0.00000 0.00077 0.00076 2.52932 R39 2.85609 -0.00035 0.00000 -0.00171 -0.00172 2.85437 R40 2.65513 0.00018 0.00000 0.00140 0.00140 2.65653 R41 2.55713 -0.00114 0.00000 -0.00329 -0.00329 2.55384 R42 2.61118 -0.00140 0.00000 -0.00351 -0.00350 2.60768 R43 2.80482 0.00040 0.00000 0.00194 0.00194 2.80676 R44 2.87219 -0.00025 0.00000 -0.00190 -0.00190 2.87029 R45 2.59620 0.00057 0.00000 0.00123 0.00123 2.59743 R46 2.32975 -0.00229 0.00000 -0.00399 -0.00399 2.32577 R47 2.94652 -0.00285 0.00000 -0.00771 -0.00775 2.93877 R48 2.92244 0.00137 0.00000 0.00074 0.00077 2.92321 R49 2.65406 -0.00022 0.00000 0.00224 0.00224 2.65629 R50 2.94818 -0.00023 0.00000 0.00044 0.00044 2.94862 R51 2.90196 0.00681 0.00000 -0.00183 -0.00184 2.90013 R52 2.65877 -0.00072 0.00000 0.00583 0.00583 2.66460 R53 2.90005 0.00020 0.00000 0.00300 0.00299 2.90305 R54 2.70774 -0.00146 0.00000 -0.00024 -0.00024 2.70750 R55 2.92973 0.00052 0.00000 0.00444 0.00443 2.93416 R56 2.66828 0.00261 0.00000 0.00765 0.00765 2.67593 R57 2.86810 0.00291 0.00000 0.00638 0.00638 2.87448 R58 2.71346 0.00028 0.00000 -0.00169 -0.00165 2.71181 R59 2.84706 0.00206 0.00000 0.00001 0.00001 2.84707 R60 2.70128 -0.00180 0.00000 -0.00581 -0.00577 2.69550 R61 2.72765 -0.00185 0.00000 -0.00804 -0.00804 2.71960 R62 2.66641 0.00324 0.00000 0.00948 0.00946 2.67588 R63 2.76715 -0.00040 0.00000 -0.00371 -0.00371 2.76344 R64 2.67703 0.00282 0.00000 0.01434 0.01433 2.69137 R65 2.73557 0.00133 0.00000 0.00294 0.00294 2.73851 R66 2.75826 0.00638 0.00000 0.00102 0.00102 2.75927 R67 3.02523 0.00024 0.00000 0.00089 0.00089 3.02612 R68 1.83876 -0.00082 0.00000 -0.00101 -0.00101 1.83775 R69 3.03471 -0.00026 0.00000 -0.00012 -0.00012 3.03460 R70 1.84142 -0.00229 0.00000 -0.00407 -0.00407 1.83735 R71 3.00832 0.00159 0.00000 0.00351 0.00351 3.01183 R72 1.83909 -0.00080 0.00000 -0.00096 -0.00096 1.83814 R73 3.03564 -0.00180 0.00000 -0.00124 -0.00124 3.03440 R74 1.83994 -0.00166 0.00000 -0.00292 -0.00292 1.83702 R75 2.81140 0.00033 0.00000 0.00120 0.00120 2.81260 R76 2.79131 -0.00314 0.00000 0.00180 0.00180 2.79311 R77 2.79164 -0.00084 0.00000 -0.00090 -0.00090 2.79073 R78 3.03033 -0.00106 0.00000 -0.00092 -0.00092 3.02942 R79 3.01621 -0.00075 0.00000 0.00069 0.00069 3.01691 R80 3.00346 0.00775 0.00000 0.00500 0.00500 3.00846 R81 3.09796 -0.00464 0.00000 -0.00448 -0.00448 3.09348 R82 3.11222 0.00566 0.00000 0.00280 0.00280 3.11502 A1 2.02158 0.00020 0.00000 0.00079 0.00048 2.02207 A2 2.01096 0.00013 0.00000 0.00081 0.00050 2.01146 A3 2.24996 -0.00024 0.00000 -0.00005 -0.00031 2.24965 A4 2.19088 -0.00065 0.00000 -0.00269 -0.00265 2.18823 A5 2.10943 0.00045 0.00000 0.00018 0.00021 2.10965 A6 1.98240 0.00018 0.00000 0.00192 0.00168 1.98407 A7 2.01933 0.00047 0.00000 0.00260 0.00252 2.02185 A8 1.94426 -0.00003 0.00000 0.00156 0.00109 1.94535 A9 2.31944 -0.00042 0.00000 -0.00352 -0.00360 2.31584 A10 2.21876 -0.00072 0.00000 -0.00382 -0.00386 2.21490 A11 1.82989 0.00007 0.00000 -0.00102 -0.00131 1.82858 A12 2.23395 0.00069 0.00000 0.00580 0.00574 2.23968 A13 2.07607 -0.00028 0.00000 -0.00147 -0.00150 2.07457 A14 2.13281 0.00032 0.00000 0.00173 0.00168 2.13449 A15 2.07395 -0.00002 0.00000 0.00015 0.00011 2.07406 A16 2.06344 0.00032 0.00000 0.00162 0.00162 2.06506 A17 2.06341 0.00035 0.00000 0.00203 0.00202 2.06543 A18 2.15607 -0.00067 0.00000 -0.00354 -0.00355 2.15253 A19 2.15133 -0.00069 0.00000 -0.00671 -0.00672 2.14461 A20 1.99757 0.00054 0.00000 0.00538 0.00538 2.00295 A21 2.13401 0.00015 0.00000 0.00144 0.00145 2.13546 A22 2.07932 -0.00012 0.00000 0.00240 0.00236 2.08168 A23 2.04013 -0.00046 0.00000 -0.00171 -0.00175 2.03838 A24 2.16366 0.00059 0.00000 -0.00052 -0.00053 2.16312 A25 2.02475 -0.00012 0.00000 0.00517 0.00516 2.02991 A26 2.12122 -0.00007 0.00000 0.00119 0.00120 2.12242 A27 2.13717 0.00019 0.00000 -0.00638 -0.00639 2.13078 A28 2.01423 0.00171 0.00000 0.00535 0.00534 2.01956 A29 2.16335 -0.00153 0.00000 -0.00637 -0.00638 2.15696 A30 2.10561 -0.00018 0.00000 0.00102 0.00101 2.10662 A31 1.82954 0.00020 0.00000 0.00214 0.00214 1.83169 A32 1.91147 -0.00002 0.00000 0.00070 0.00071 1.91218 A33 1.93523 -0.00015 0.00000 -0.00302 -0.00301 1.93222 A34 1.92844 -0.00034 0.00000 -0.00296 -0.00296 1.92548 A35 1.93682 0.00007 0.00000 0.00060 0.00061 1.93743 A36 1.92058 0.00024 0.00000 0.00243 0.00242 1.92300 A37 1.92071 -0.00001 0.00000 -0.00103 -0.00100 1.91971 A38 1.93953 -0.00079 0.00000 -0.00745 -0.00747 1.93207 A39 1.93536 0.00071 0.00000 0.01159 0.01158 1.94694 A40 1.77006 0.00098 0.00000 0.00487 0.00479 1.77485 A41 1.99811 -0.00197 0.00000 -0.00894 -0.00892 1.98919 A42 1.89385 0.00108 0.00000 -0.00024 -0.00016 1.89369 A43 1.90657 0.00088 0.00000 0.00395 0.00404 1.91061 A44 1.93485 -0.00078 0.00000 0.00732 0.00730 1.94215 A45 1.86990 -0.00232 0.00000 -0.02583 -0.02582 1.84408 A46 1.77472 -0.00020 0.00000 -0.00115 -0.00132 1.77340 A47 2.00160 -0.00267 0.00000 0.01449 0.01449 2.01609 A48 1.97572 0.00516 0.00000 0.00348 0.00349 1.97920 A49 1.90636 0.00110 0.00000 0.01904 0.01903 1.92539 A50 1.92013 -0.00033 0.00000 0.00272 0.00272 1.92285 A51 1.90581 0.00048 0.00000 0.00198 0.00200 1.90781 A52 1.79925 0.00024 0.00000 -0.00698 -0.00705 1.79220 A53 2.03933 -0.00303 0.00000 -0.03083 -0.03067 2.00866 A54 1.88882 0.00159 0.00000 0.01485 0.01460 1.90342 A55 1.94730 0.00001 0.00000 -0.00696 -0.00696 1.94034 A56 1.92719 -0.00116 0.00000 -0.00229 -0.00229 1.92490 A57 1.95469 -0.00053 0.00000 -0.00663 -0.00664 1.94805 A58 1.81482 -0.00012 0.00000 -0.00717 -0.00734 1.80748 A59 1.94064 -0.00103 0.00000 0.00751 0.00754 1.94818 A60 1.87276 0.00297 0.00000 0.01650 0.01651 1.88926 A61 1.89967 -0.00057 0.00000 -0.01221 -0.01215 1.88752 A62 1.92635 0.00093 0.00000 0.02033 0.02029 1.94664 A63 1.91010 0.00009 0.00000 0.00405 0.00392 1.91402 A64 1.95861 -0.00050 0.00000 -0.00753 -0.00754 1.95107 A65 1.88853 -0.00050 0.00000 -0.00523 -0.00525 1.88328 A66 1.87977 0.00056 0.00000 0.00056 0.00047 1.88024 A67 1.87157 0.00273 0.00000 0.00238 0.00243 1.87400 A68 1.91254 -0.00128 0.00000 -0.01825 -0.01827 1.89428 A69 1.91960 -0.00028 0.00000 0.00100 0.00099 1.92060 A70 1.98142 0.00133 0.00000 0.01365 0.01371 1.99514 A71 1.82316 -0.00137 0.00000 0.00095 0.00083 1.82399 A72 1.95216 -0.00098 0.00000 0.00128 0.00120 1.95336 A73 1.91164 -0.00006 0.00000 0.00039 0.00034 1.91198 A74 1.86193 0.00020 0.00000 0.00776 0.00774 1.86967 A75 1.96437 -0.00000 0.00000 0.00827 0.00825 1.97262 A76 2.01430 0.00009 0.00000 0.00808 0.00797 2.02227 A77 1.81599 -0.00031 0.00000 -0.00383 -0.00383 1.81216 A78 1.89833 0.00008 0.00000 -0.02068 -0.02059 1.87774 A79 1.89553 -0.00028 0.00000 -0.01342 -0.01342 1.88211 A80 1.92703 0.00020 0.00000 0.00236 0.00235 1.92938 A81 1.91531 -0.00018 0.00000 -0.00686 -0.00684 1.90847 A82 1.97681 -0.00076 0.00000 0.00236 0.00235 1.97916 A83 1.86042 0.00044 0.00000 0.00546 0.00532 1.86574 A84 1.88716 0.00061 0.00000 0.01000 0.00998 1.89714 A85 1.90635 0.00001 0.00000 -0.00119 -0.00118 1.90518 A86 1.94372 0.00004 0.00000 -0.00349 -0.00347 1.94026 A87 1.89710 -0.00138 0.00000 -0.01447 -0.01445 1.88265 A88 1.91639 -0.00027 0.00000 0.00194 0.00188 1.91827 A89 1.91240 -0.00013 0.00000 0.00595 0.00588 1.91828 A90 1.88755 0.00173 0.00000 0.01136 0.01133 1.89888 A91 1.91933 0.00054 0.00000 -0.00262 -0.00267 1.91665 A92 1.93636 -0.00391 0.00000 0.00155 0.00154 1.93790 A93 1.87937 -0.00580 0.00000 0.00732 0.00724 1.88661 A94 1.90949 -0.00024 0.00000 0.00375 0.00381 1.91330 A95 1.89382 0.00217 0.00000 0.01499 0.01499 1.90881 A96 1.92485 0.00733 0.00000 -0.02474 -0.02473 1.90012 A97 1.93812 0.00048 0.00000 0.00228 0.00232 1.94044 A98 2.06363 0.00032 0.00000 0.00123 0.00126 2.06489 A99 1.81836 -0.00046 0.00000 -0.00229 -0.00271 1.81565 A100 1.84912 0.00033 0.00000 0.00200 0.00186 1.85098 A101 2.23720 -0.00096 0.00000 -0.01057 -0.01056 2.22664 A102 2.19641 0.00063 0.00000 0.00903 0.00905 2.20545 A103 2.05013 -0.00022 0.00000 0.00057 0.00056 2.05069 A104 2.10813 0.00077 0.00000 0.00324 0.00321 2.11134 A105 2.05431 -0.00043 0.00000 0.00052 0.00049 2.05480 A106 2.07673 -0.00024 0.00000 -0.00145 -0.00145 2.07528 A107 2.05644 -0.00011 0.00000 -0.00019 -0.00019 2.05625 A108 2.07583 0.00027 0.00000 0.00223 0.00223 2.07806 A109 2.07165 0.00007 0.00000 0.00137 0.00137 2.07301 A110 2.04600 0.00016 0.00000 0.00226 0.00226 2.04826 A111 2.15834 -0.00026 0.00000 -0.00391 -0.00391 2.15443 A112 1.95887 -0.00056 0.00000 -0.00307 -0.00307 1.95580 A113 1.95011 -0.00029 0.00000 -0.00096 -0.00096 1.94915 A114 1.98964 0.00005 0.00000 -0.00002 -0.00002 1.98962 A115 1.90529 0.00041 0.00000 0.00472 0.00472 1.91001 A116 1.91510 -0.00084 0.00000 -0.00059 -0.00066 1.91444 A117 1.86499 0.00009 0.00000 -0.00765 -0.00768 1.85731 A118 1.85643 0.00060 0.00000 0.01786 0.01786 1.87429 A119 1.89223 -0.00047 0.00000 0.00673 0.00673 1.89897 A120 1.85697 0.00074 0.00000 0.00403 0.00403 1.86100 A121 2.11567 -0.00043 0.00000 0.01078 0.01078 2.12645 A122 2.06656 0.00162 0.00000 0.00700 0.00700 2.07356 A123 2.09900 0.01982 0.00000 0.01399 0.01399 2.11298 A124 2.26122 0.02822 0.00000 0.03760 0.03760 2.29883 A125 1.78065 0.00248 0.00000 0.01220 0.01219 1.79284 A126 2.02668 0.00005 0.00000 0.00139 0.00142 2.02810 A127 1.79656 -0.00242 0.00000 -0.01238 -0.01236 1.78420 A128 2.03406 -0.00217 0.00000 -0.01930 -0.01925 2.01481 A129 1.80399 -0.00119 0.00000 -0.00836 -0.00832 1.79567 A130 1.98918 0.00302 0.00000 0.02486 0.02485 2.01404 A131 1.99245 -0.00039 0.00000 -0.00380 -0.00390 1.98855 A132 1.79316 0.00068 0.00000 0.00191 0.00186 1.79502 A133 1.81526 0.00063 0.00000 0.00793 0.00790 1.82315 A134 2.05990 -0.00357 0.00000 -0.01784 -0.01786 2.04203 A135 1.99665 0.00276 0.00000 0.01186 0.01185 2.00850 A136 1.77413 0.00017 0.00000 0.00226 0.00226 1.77638 A137 2.04071 0.00048 0.00000 -0.00563 -0.00566 2.03505 A138 1.79482 -0.00935 0.00000 -0.02675 -0.02661 1.76822 A139 1.72729 -0.01263 0.00000 -0.01405 -0.01384 1.71345 A140 2.04843 -0.00058 0.00000 0.01261 0.01221 2.06064 A141 1.98200 -0.00044 0.00000 -0.00128 -0.00172 1.98028 A142 1.83025 0.02226 0.00000 0.03308 0.03278 1.86303 D1 3.12711 0.00138 0.00000 0.02430 0.02429 -3.13178 D2 0.02754 -0.00115 0.00000 -0.02351 -0.02349 0.00405 D3 -3.12319 -0.00129 0.00000 -0.02115 -0.02115 3.13884 D4 -0.02341 0.00123 0.00000 0.02642 0.02639 0.00298 D5 -3.07862 -0.00099 0.00000 -0.02089 -0.02095 -3.09957 D6 0.03009 -0.00177 0.00000 -0.04125 -0.04123 -0.01114 D7 3.09850 0.00003 0.00000 -0.00542 -0.00540 3.09311 D8 -0.07427 0.00015 0.00000 0.01049 0.01040 -0.06387 D9 -0.01192 0.00079 0.00000 0.01394 0.01393 0.00201 D10 3.09850 0.00091 0.00000 0.02986 0.02973 3.12822 D11 -0.02070 0.00050 0.00000 0.01484 0.01479 -0.00591 D12 -3.12747 -0.00056 0.00000 -0.01339 -0.01331 -3.14078 D13 3.13781 -0.00061 0.00000 -0.01816 -0.01834 3.11947 D14 0.03104 -0.00167 0.00000 -0.04639 -0.04643 -0.01540 D15 0.02487 -0.00044 0.00000 -0.01204 -0.01203 0.01284 D16 -3.08769 -0.00089 0.00000 -0.02871 -0.02871 -3.11640 D17 -3.13822 0.00098 0.00000 0.02998 0.02999 -3.10822 D18 0.03240 0.00052 0.00000 0.01331 0.01332 0.04572 D19 -0.03771 0.00213 0.00000 0.05417 0.05412 0.01641 D20 3.12469 0.00076 0.00000 0.01349 0.01346 3.13815 D21 -0.00374 0.00022 0.00000 0.00147 0.00151 -0.00223 D22 3.09513 0.00150 0.00000 0.03591 0.03594 3.13107 D23 -0.01188 0.00056 0.00000 0.01992 0.01991 0.00804 D24 -3.12324 0.00048 0.00000 0.00493 0.00482 -3.11842 D25 -3.11824 -0.00047 0.00000 -0.00839 -0.00846 -3.12670 D26 0.05359 -0.00055 0.00000 -0.02337 -0.02356 0.03003 D27 -0.00599 -0.00029 0.00000 -0.00569 -0.00570 -0.01169 D28 3.10757 0.00015 0.00000 0.01044 0.01042 3.11799 D29 -2.96768 0.00052 0.00000 0.01281 0.01282 -2.95486 D30 -0.23399 0.00028 0.00000 0.01402 0.01403 -0.21996 D31 0.20290 0.00007 0.00000 -0.00381 -0.00383 0.19907 D32 2.93659 -0.00017 0.00000 -0.00260 -0.00262 2.93397 D33 -0.00529 0.00007 0.00000 0.00157 0.00155 -0.00374 D34 -3.12034 -0.00016 0.00000 -0.00427 -0.00426 -3.12460 D35 3.11094 0.00022 0.00000 0.00683 0.00681 3.11776 D36 -0.00411 -0.00000 0.00000 0.00100 0.00100 -0.00311 D37 -0.88996 -0.00005 0.00000 -0.00324 -0.00324 -0.89320 D38 1.11681 -0.00002 0.00000 -0.00192 -0.00192 1.11489 D39 -3.02153 0.00000 0.00000 -0.00151 -0.00151 -3.02304 D40 2.27699 -0.00020 0.00000 -0.00850 -0.00849 2.26850 D41 -1.99942 -0.00017 0.00000 -0.00718 -0.00717 -2.00660 D42 0.14542 -0.00016 0.00000 -0.00677 -0.00677 0.13865 D43 3.01024 -0.00005 0.00000 -0.00037 -0.00039 3.00985 D44 0.27249 -0.00027 0.00000 -0.01228 -0.01230 0.26019 D45 -0.15573 0.00015 0.00000 0.00482 0.00482 -0.15091 D46 -2.89349 -0.00008 0.00000 -0.00709 -0.00709 -2.90057 D47 -0.02715 0.00024 0.00000 0.00955 0.00955 -0.01760 D48 3.12375 0.00033 0.00000 0.01244 0.01246 3.13621 D49 3.12843 -0.00023 0.00000 -0.00539 -0.00539 3.12304 D50 -0.00385 -0.00013 0.00000 -0.00249 -0.00249 -0.00633 D51 -2.96781 -0.00051 0.00000 -0.01877 -0.01876 -2.98657 D52 -0.21740 -0.00001 0.00000 -0.00660 -0.00660 -0.22400 D53 0.16007 -0.00006 0.00000 -0.00412 -0.00412 0.15595 D54 2.91049 0.00045 0.00000 0.00806 0.00804 2.91852 D55 3.08058 0.00051 0.00000 0.02054 0.02055 3.10114 D56 -0.05923 0.00076 0.00000 0.02858 0.02856 -0.03066 D57 -0.07041 0.00040 0.00000 0.01767 0.01768 -0.05274 D58 3.07296 0.00066 0.00000 0.02570 0.02569 3.09865 D59 -2.25816 0.00010 0.00000 0.00655 0.00655 -2.25161 D60 1.99918 -0.00009 0.00000 0.00539 0.00539 2.00458 D61 -0.14073 0.00014 0.00000 0.00706 0.00707 -0.13366 D62 0.89335 0.00021 0.00000 0.00956 0.00956 0.90291 D63 -1.13249 0.00002 0.00000 0.00840 0.00840 -1.12409 D64 3.01078 0.00024 0.00000 0.01008 0.01008 3.02086 D65 3.09009 0.00014 0.00000 0.00630 0.00631 3.09640 D66 0.07910 0.00034 0.00000 0.00867 0.00868 0.08777 D67 -0.05322 -0.00011 0.00000 -0.00145 -0.00146 -0.05468 D68 -3.06421 0.00009 0.00000 0.00092 0.00091 -3.06331 D69 -0.49861 -0.00006 0.00000 -0.00562 -0.00559 -0.50420 D70 -2.53981 -0.00029 0.00000 -0.01352 -0.01346 -2.55327 D71 1.67478 -0.00080 0.00000 -0.01045 -0.01056 1.66422 D72 1.55597 -0.00046 0.00000 -0.01206 -0.01208 1.54389 D73 -0.48523 -0.00069 0.00000 -0.01995 -0.01994 -0.50518 D74 -2.55383 -0.00120 0.00000 -0.01689 -0.01705 -2.57087 D75 -2.69209 0.00052 0.00000 -0.01343 -0.01341 -2.70550 D76 1.54990 0.00030 0.00000 -0.02132 -0.02128 1.52862 D77 -0.51870 -0.00022 0.00000 -0.01825 -0.01838 -0.53708 D78 -1.99373 -0.00023 0.00000 0.00988 0.00987 -1.98386 D79 0.14364 0.00021 0.00000 0.02209 0.02208 0.16571 D80 2.21522 0.00028 0.00000 0.01489 0.01487 2.23009 D81 2.24857 -0.00041 0.00000 0.01160 0.01162 2.26019 D82 -1.89726 0.00003 0.00000 0.02382 0.02383 -1.87342 D83 0.17433 0.00010 0.00000 0.01662 0.01663 0.19096 D84 0.13856 0.00087 0.00000 0.01942 0.01942 0.15798 D85 2.27592 0.00131 0.00000 0.03164 0.03164 2.30756 D86 -1.93568 0.00138 0.00000 0.02444 0.02443 -1.91125 D87 -0.95352 0.00080 0.00000 0.02655 0.02656 -0.92696 D88 1.23228 -0.00018 0.00000 0.02769 0.02769 1.25998 D89 -3.08835 0.00062 0.00000 0.02860 0.02858 -3.05977 D90 0.31571 -0.00005 0.00000 0.01151 0.01153 0.32724 D91 -1.76152 0.00139 0.00000 0.02198 0.02194 -1.73958 D92 2.51166 -0.00153 0.00000 0.00321 0.00323 2.51489 D93 2.36143 -0.00067 0.00000 0.02089 0.02086 2.38229 D94 0.28420 0.00078 0.00000 0.03135 0.03126 0.31546 D95 -1.72581 -0.00215 0.00000 0.01259 0.01256 -1.71325 D96 -1.78316 0.00408 0.00000 0.03217 0.03218 -1.75098 D97 2.42279 0.00552 0.00000 0.04263 0.04259 2.46538 D98 0.41279 0.00260 0.00000 0.02387 0.02388 0.43667 D99 -2.83262 -0.00066 0.00000 -0.01931 -0.01933 -2.85195 D100 -0.71761 0.00047 0.00000 -0.03205 -0.03206 -0.74967 D101 1.41353 -0.00089 0.00000 -0.02195 -0.02195 1.39158 D102 1.42543 -0.00125 0.00000 -0.02629 -0.02635 1.39908 D103 -2.74274 -0.00012 0.00000 -0.03904 -0.03907 -2.78182 D104 -0.61160 -0.00148 0.00000 -0.02893 -0.02896 -0.64057 D105 -0.73083 -0.00063 0.00000 -0.04494 -0.04497 -0.77580 D106 1.38418 0.00050 0.00000 -0.05769 -0.05770 1.32648 D107 -2.76787 -0.00086 0.00000 -0.04759 -0.04759 -2.81545 D108 2.80427 -0.00142 0.00000 -0.09744 -0.09738 2.70689 D109 -1.35987 -0.00369 0.00000 -0.10187 -0.10189 -1.46176 D110 0.66594 -0.00210 0.00000 -0.09069 -0.09073 0.57521 D111 2.79647 -0.00042 0.00000 -0.01223 -0.01221 2.78427 D112 0.69551 -0.00069 0.00000 -0.02821 -0.02821 0.66731 D113 -1.38282 -0.00063 0.00000 -0.00448 -0.00450 -1.38733 D114 -1.45528 0.00083 0.00000 0.00725 0.00723 -1.44805 D115 2.72695 0.00056 0.00000 -0.00874 -0.00877 2.71818 D116 0.64861 0.00062 0.00000 0.01500 0.01494 0.66355 D117 0.71552 -0.00176 0.00000 -0.02514 -0.02521 0.69032 D118 -1.38544 -0.00204 0.00000 -0.04113 -0.04120 -1.42664 D119 2.81941 -0.00198 0.00000 -0.01739 -0.01750 2.80191 D120 1.10943 0.00070 0.00000 0.04127 0.04130 1.15073 D121 -1.06423 0.00112 0.00000 0.03746 0.03733 -1.02690 D122 -3.08378 0.00151 0.00000 0.05444 0.05454 -3.02924 D123 2.26185 0.00017 0.00000 -0.00337 -0.00336 2.25849 D124 0.11434 0.00064 0.00000 0.00181 0.00182 0.11616 D125 -1.95879 0.00005 0.00000 -0.01543 -0.01544 -1.97423 D126 -1.93042 -0.00047 0.00000 -0.01683 -0.01679 -1.94721 D127 2.20527 0.00000 0.00000 -0.01164 -0.01162 2.19364 D128 0.13214 -0.00059 0.00000 -0.02889 -0.02888 0.10326 D129 0.12708 -0.00037 0.00000 -0.00438 -0.00438 0.12270 D130 -2.02042 0.00010 0.00000 0.00081 0.00079 -2.01963 D131 2.18963 -0.00049 0.00000 -0.01644 -0.01646 2.17317 D132 1.23628 -0.00013 0.00000 -0.00603 -0.00602 1.23026 D133 -0.95556 0.00106 0.00000 0.00244 0.00245 -0.95311 D134 -2.92934 0.00007 0.00000 -0.00199 -0.00201 -2.93135 D135 0.86961 0.00023 0.00000 0.03126 0.03121 0.90082 D136 2.98338 0.00009 0.00000 0.02878 0.02872 3.01209 D137 -1.21381 0.00081 0.00000 0.04392 0.04389 -1.16992 D138 -1.25256 0.00065 0.00000 0.03768 0.03769 -1.21487 D139 0.86121 0.00050 0.00000 0.03520 0.03520 0.89641 D140 2.94721 0.00122 0.00000 0.05034 0.05038 2.99758 D141 2.95388 0.00120 0.00000 0.04821 0.04824 3.00213 D142 -1.21554 0.00106 0.00000 0.04574 0.04575 -1.16978 D143 0.87047 0.00178 0.00000 0.06088 0.06093 0.93139 D144 -1.82659 0.00113 0.00000 0.00900 0.00902 -1.81758 D145 0.24102 0.00020 0.00000 -0.00642 -0.00638 0.23463 D146 2.36201 -0.00036 0.00000 -0.01815 -0.01813 2.34388 D147 -2.80921 0.00113 0.00000 -0.00513 -0.00520 -2.81441 D148 1.35334 0.00315 0.00000 -0.00535 -0.00539 1.34795 D149 -0.72842 -0.00385 0.00000 -0.01099 -0.01102 -0.73944 D150 1.38210 -0.00233 0.00000 -0.00428 -0.00428 1.37781 D151 -0.73853 -0.00031 0.00000 -0.00450 -0.00448 -0.74301 D152 -2.82029 -0.00731 0.00000 -0.01014 -0.01011 -2.83040 D153 -0.67572 -0.00078 0.00000 -0.01575 -0.01573 -0.69146 D154 -2.79635 0.00124 0.00000 -0.01597 -0.01593 -2.81228 D155 1.40508 -0.00577 0.00000 -0.02160 -0.02156 1.38352 D156 -1.26727 -0.00148 0.00000 0.00263 0.00256 -1.26471 D157 0.73623 0.00083 0.00000 0.00632 0.00626 0.74249 D158 2.88647 0.00101 0.00000 0.02431 0.02427 2.91073 D159 2.95087 -0.00005 0.00000 -0.01121 -0.01123 2.93964 D160 -0.22770 0.00008 0.00000 0.00746 0.00740 -0.22031 D161 -1.20446 0.00008 0.00000 0.00033 0.00037 -1.20408 D162 1.90015 0.00021 0.00000 0.01899 0.01900 1.91915 D163 0.82780 -0.00021 0.00000 -0.01401 -0.01398 0.81382 D164 -2.35078 -0.00007 0.00000 0.00465 0.00465 -2.34613 D165 1.50843 -0.00055 0.00000 -0.00404 -0.00408 1.50435 D166 -0.55962 -0.00028 0.00000 -0.00640 -0.00636 -0.56598 D167 -2.71541 -0.00025 0.00000 -0.00287 -0.00298 -2.71840 D168 1.63232 0.00023 0.00000 -0.00422 -0.00420 1.62812 D169 -1.10450 -0.00004 0.00000 -0.01617 -0.01616 -1.12066 D170 -2.52085 -0.00052 0.00000 -0.01824 -0.01822 -2.53908 D171 1.02551 -0.00080 0.00000 -0.03018 -0.03018 0.99533 D172 -0.46322 -0.00004 0.00000 -0.00345 -0.00347 -0.46669 D173 3.08314 -0.00032 0.00000 -0.01539 -0.01542 3.06772 D174 1.50968 -0.00145 0.00000 -0.00163 -0.00161 1.50807 D175 -0.53982 -0.00127 0.00000 0.01478 0.01485 -0.52498 D176 -2.67062 -0.00095 0.00000 0.00327 0.00325 -2.66737 D177 1.67052 0.00162 0.00000 0.05328 0.05329 1.72381 D178 -0.41154 0.00252 0.00000 0.05987 0.05991 -0.35163 D179 -2.50005 0.00189 0.00000 0.04730 0.04725 -2.45280 D180 -1.88097 0.00201 0.00000 0.02871 0.02865 -1.85232 D181 0.19586 0.00061 0.00000 0.03793 0.03803 0.23388 D182 2.28711 0.00604 0.00000 0.03699 0.03695 2.32406 D183 2.97453 0.00005 0.00000 -0.00185 -0.00181 2.97272 D184 0.74349 0.00086 0.00000 0.01254 0.01253 0.75603 D185 -1.44223 -0.00118 0.00000 -0.01067 -0.01070 -1.45293 D186 -1.69337 -0.00092 0.00000 -0.00264 -0.00264 -1.69601 D187 0.53294 -0.00031 0.00000 -0.00375 -0.00380 0.52914 D188 2.72915 0.00124 0.00000 0.00924 0.00929 2.73844 D189 3.13326 -0.00268 0.00000 -0.01335 -0.01334 3.11992 D190 0.88174 0.00161 0.00000 0.01045 0.01045 0.89219 D191 -0.96221 0.00102 0.00000 0.00499 0.00498 -0.95723 D192 0.01124 0.00048 0.00000 0.01188 0.01195 0.02320 D193 -2.25991 0.00891 0.00000 0.02202 0.02201 -2.23790 D194 2.14535 -0.00866 0.00000 -0.00238 -0.00244 2.14290 D195 -2.97083 -0.00102 0.00000 -0.02029 -0.02032 -2.99115 D196 -1.12223 0.00052 0.00000 -0.01364 -0.01357 -1.13580 D197 1.10244 -0.00119 0.00000 -0.02840 -0.02844 1.07400 D198 3.09534 -0.00062 0.00000 0.00594 0.00597 3.10132 D199 0.88644 0.00174 0.00000 0.02142 0.02138 0.90782 D200 -1.31238 0.00029 0.00000 0.01561 0.01562 -1.29676 D201 2.73303 -0.00786 0.00000 -0.03101 -0.03086 2.70216 D202 0.46659 -0.00000 0.00000 -0.00953 -0.00924 0.45735 D203 -1.75153 -0.01791 0.00000 -0.04506 -0.04550 -1.79703 D204 -2.09973 0.00071 0.00000 0.01184 0.01181 -2.08792 D205 0.08531 0.00241 0.00000 0.02025 0.02030 0.10561 D206 2.32522 -0.00025 0.00000 0.00678 0.00677 2.33199 D207 2.74645 0.00310 0.00000 0.03844 0.03830 2.78475 D208 -1.36077 -0.00461 0.00000 0.02209 0.02204 -1.33873 D209 0.89751 0.01175 0.00000 0.06343 0.06362 0.96113 Item Value Threshold Converged? Maximum Force 0.028216 0.002500 NO RMS Force 0.002894 0.001667 NO Maximum Displacement 0.899479 0.010000 NO RMS Displacement 0.270483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 6.663775 4.993337 -1.763828 2 1 0 1.889487 1.101461 0.104244 3 1 0 -9.349839 -1.782674 0.626804 4 1 0 -6.918125 -1.864273 0.433305 5 1 0 -6.638896 2.298540 0.065426 6 1 0 -10.371383 0.434699 -0.100760 7 1 0 -10.040573 0.555843 1.616792 8 1 0 4.576633 -2.529379 0.487730 9 1 0 -3.408641 0.049693 2.377200 10 1 0 4.083040 -0.290133 1.082181 11 1 0 -4.873304 1.660678 1.502478 12 1 0 4.315554 -2.106467 -2.331295 13 1 0 -2.852459 -0.881919 -0.470935 14 1 0 5.347329 0.703824 -1.514338 15 1 0 -5.147478 0.304919 -1.101410 16 1 0 2.741059 -3.543530 -1.058717 17 1 0 2.210373 -2.142446 -0.089976 18 1 0 -3.427116 -2.675890 1.902023 19 1 0 -1.793605 -2.033657 1.566748 20 1 0 3.047919 7.174041 -0.267585 21 1 0 1.877487 5.972632 0.186691 22 1 0 -10.829763 4.103957 0.217251 23 1 0 -11.105498 2.411493 0.479408 24 1 0 6.768048 -2.283824 -0.091832 25 1 0 -1.508182 0.588416 0.403799 26 1 0 -3.081167 2.529636 0.191664 27 6 0 5.717239 4.645469 -1.356170 28 6 0 2.547019 1.937160 -0.094960 29 6 0 3.367146 3.878336 -0.364693 30 6 0 4.354023 2.996537 -0.814687 31 6 0 3.682357 5.250764 -0.452284 32 6 0 -8.787411 -0.855533 0.566369 33 6 0 -7.455182 -0.926915 0.458916 34 6 0 -7.272985 1.439491 0.262651 35 6 0 -8.609160 1.614118 0.365212 36 6 0 -9.104224 3.006659 0.217626 37 6 0 -9.545974 0.448937 0.633107 38 6 0 4.897390 -1.804817 -0.276819 39 6 0 -3.197701 0.232709 1.318023 40 6 0 4.852713 -0.363271 0.304884 41 6 0 -4.317164 1.135901 0.713282 42 6 0 3.855403 -1.715332 -1.416618 43 6 0 -3.354150 -1.049519 0.489372 44 6 0 4.455001 0.480804 -0.915507 45 6 0 -5.243403 0.127036 -0.018233 46 6 0 2.575933 -2.462233 -1.071840 47 6 0 -2.763269 -2.278281 1.130357 48 7 0 5.550203 3.319387 -1.319763 49 7 0 4.873219 5.612290 -0.963361 50 7 0 2.239940 3.199034 0.069316 51 7 0 3.812785 1.736275 -0.628267 52 7 0 -6.643163 0.218832 0.394946 53 7 0 2.832374 6.218268 -0.026243 54 7 0 -10.468538 3.163705 0.274519 55 8 0 8.037715 0.403956 2.365023 56 8 0 5.866359 -0.479056 3.248872 57 8 0 -0.666984 -1.616465 -3.009955 58 8 0 -1.732070 -5.476400 -0.712049 59 8 0 -8.366779 3.976563 0.043873 60 8 0 7.301983 -2.025560 1.701412 61 8 0 -0.181777 -0.972027 -0.563418 62 8 0 -0.398684 -4.274460 1.201134 63 8 0 3.518525 -0.332352 -1.598795 64 8 0 -4.760838 -1.176916 0.290340 65 8 0 6.138735 -2.157608 -0.834002 66 8 0 -1.894940 0.770619 1.276844 67 8 0 -3.797998 2.037890 -0.246955 68 8 0 6.097284 0.121421 0.823422 69 8 0 1.580835 -2.176684 -2.085889 70 8 0 -2.588806 -3.306478 0.108399 71 8 0 -0.405345 -3.488718 -1.292679 72 15 0 6.871952 -0.633713 2.006462 73 15 0 0.064651 -1.958684 -1.635994 74 15 0 -1.227107 -4.122432 -0.011927 75 1 0 8.802460 0.313670 1.771087 76 1 0 6.014114 -1.168351 3.918483 77 1 0 -0.490081 -2.255008 -3.722075 78 1 0 -1.420692 -6.241303 -0.199253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761785 0.0240868 0.0199413 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7229.2803242349 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61922275 A.U. after 12 cycles Convg = 0.7700D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012731436 RMS 0.001500445 Step number 23 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.62D-01 RLast= 3.87D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.01737 0.00154 0.00260 0.00356 0.00456 Eigenvalues --- 0.00613 0.00691 0.00987 0.01127 0.01216 Eigenvalues --- 0.01394 0.01715 0.01747 0.01843 0.01948 Eigenvalues --- 0.01989 0.02069 0.02166 0.02186 0.02216 Eigenvalues --- 0.02236 0.02279 0.02312 0.02326 0.02353 Eigenvalues --- 0.02378 0.02482 0.02575 0.02612 0.02717 Eigenvalues --- 0.02723 0.02855 0.02870 0.02954 0.03201 Eigenvalues --- 0.03241 0.03296 0.03415 0.03619 0.03700 Eigenvalues --- 0.03880 0.04087 0.04360 0.04429 0.04475 Eigenvalues --- 0.04689 0.04810 0.04933 0.04988 0.05081 Eigenvalues --- 0.05133 0.05298 0.05309 0.05380 0.05405 Eigenvalues --- 0.05416 0.05487 0.05509 0.05521 0.05569 Eigenvalues --- 0.05574 0.05688 0.05691 0.05781 0.05807 Eigenvalues --- 0.05890 0.06001 0.06055 0.06245 0.06672 Eigenvalues --- 0.06715 0.07124 0.07556 0.07652 0.07850 Eigenvalues --- 0.08378 0.08487 0.09954 0.10303 0.10378 Eigenvalues --- 0.11126 0.11676 0.11685 0.12628 0.13416 Eigenvalues --- 0.13786 0.13800 0.14228 0.14263 0.14598 Eigenvalues --- 0.14708 0.15171 0.15348 0.15419 0.15606 Eigenvalues --- 0.15843 0.15967 0.15974 0.15994 0.15997 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16012 0.16029 0.16109 0.16350 Eigenvalues --- 0.16617 0.16709 0.17175 0.17208 0.17642 Eigenvalues --- 0.18620 0.19652 0.20223 0.20229 0.20727 Eigenvalues --- 0.21105 0.21556 0.21746 0.21814 0.21878 Eigenvalues --- 0.22015 0.22201 0.22518 0.22751 0.22900 Eigenvalues --- 0.23340 0.23490 0.23600 0.23632 0.24686 Eigenvalues --- 0.24817 0.24968 0.24988 0.25000 0.25001 Eigenvalues --- 0.25009 0.25026 0.25398 0.25509 0.25579 Eigenvalues --- 0.25775 0.27225 0.27766 0.27922 0.28118 Eigenvalues --- 0.28231 0.28376 0.33770 0.33929 0.33958 Eigenvalues --- 0.34062 0.34094 0.34099 0.34211 0.34232 Eigenvalues --- 0.34283 0.34289 0.34347 0.34377 0.34462 Eigenvalues --- 0.34483 0.34617 0.36774 0.36988 0.37699 Eigenvalues --- 0.38133 0.38806 0.39757 0.40053 0.40236 Eigenvalues --- 0.40791 0.41325 0.41925 0.43217 0.43728 Eigenvalues --- 0.44050 0.44586 0.48380 0.48483 0.48655 Eigenvalues --- 0.49364 0.49541 0.50321 0.50532 0.50961 Eigenvalues --- 0.51255 0.51495 0.51665 0.51871 0.53060 Eigenvalues --- 0.53340 0.53415 0.55019 0.55467 0.55681 Eigenvalues --- 0.56338 0.57388 0.57917 0.60845 0.61098 Eigenvalues --- 0.61134 0.61735 0.61955 0.64501 0.64992 Eigenvalues --- 0.70223 0.71776 0.76663 0.76812 0.76882 Eigenvalues --- 0.78229 0.87043 0.91704 0.94201 0.94565 Eigenvalues --- 0.95459 0.98567 0.99232 0.99442 0.99743 Eigenvalues --- 1.00410 1.01047 1.019881000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.017367 Eigenvector: 1 R1 0.00190 R2 0.00106 R3 0.00181 R4 0.00374 R5 -0.00081 R6 -0.00017 R7 -0.00123 R8 -0.00171 R9 0.00116 R10 -0.00168 R11 -0.00559 R12 -0.00095 R13 0.00840 R14 -0.00062 R15 0.00165 R16 0.00203 R17 -0.00126 R18 0.00096 R19 0.00113 R20 0.00079 R21 0.00084 R22 0.00177 R23 0.00203 R24 -0.00143 R25 0.00362 R26 -0.00243 R27 0.00087 R28 0.00085 R29 0.00013 R30 0.00318 R31 -0.00345 R32 -0.00042 R33 0.00107 R34 -0.00127 R35 0.00256 R36 0.00067 R37 0.00045 R38 -0.00017 R39 0.00154 R40 -0.00069 R41 0.00186 R42 0.00092 R43 -0.00084 R44 0.00058 R45 -0.00124 R46 0.00150 R47 0.00654 R48 0.00342 R49 -0.00210 R50 0.00332 R51 0.02558 R52 -0.00986 R53 -0.00343 R54 -0.00022 R55 -0.00844 R56 -0.00195 R57 -0.00170 R58 0.00253 R59 0.00178 R60 0.00024 R61 0.00422 R62 -0.00492 R63 -0.00370 R64 -0.01250 R65 -0.00263 R66 0.00010 R67 -0.00089 R68 -0.00004 R69 -0.00188 R70 0.00175 R71 -0.00222 R72 0.00030 R73 0.00299 R74 0.00108 R75 -0.00048 R76 -0.00543 R77 0.00024 R78 -0.00105 R79 -0.00069 R80 0.00094 R81 0.00488 R82 -0.01113 A1 0.00051 A2 0.00092 A3 -0.00117 A4 -0.00157 A5 0.00533 A6 -0.00277 A7 -0.00071 A8 -0.00164 A9 0.00314 A10 0.00195 A11 0.00268 A12 -0.00489 A13 0.00048 A14 -0.00099 A15 0.00029 A16 -0.00112 A17 -0.00196 A18 0.00298 A19 0.00401 A20 -0.00193 A21 -0.00217 A22 -0.00350 A23 0.00223 A24 0.00128 A25 -0.00532 A26 -0.00132 A27 0.00670 A28 -0.00244 A29 0.00364 A30 -0.00109 A31 -0.00034 A32 -0.00098 A33 0.00247 A34 -0.00004 A35 0.00053 A36 -0.00157 A37 0.00174 A38 0.00794 A39 -0.00759 A40 -0.00664 A41 0.00264 A42 0.00262 A43 -0.00263 A44 -0.01837 A45 0.01292 A46 0.00987 A47 -0.03993 A48 0.03572 A49 -0.01266 A50 -0.00499 A51 -0.00459 A52 0.00725 A53 0.02952 A54 -0.01506 A55 0.01038 A56 -0.00046 A57 0.00297 A58 0.00422 A59 -0.01339 A60 -0.00404 A61 0.00805 A62 -0.02030 A63 -0.00823 A64 0.00640 A65 0.00685 A66 0.00767 A67 0.04258 A68 0.02779 A69 -0.00660 A70 -0.01402 A71 -0.01938 A72 -0.02939 A73 -0.00187 A74 -0.01364 A75 -0.01265 A76 -0.00664 A77 0.00187 A78 0.03341 A79 0.01430 A80 -0.00105 A81 0.01161 A82 -0.00057 A83 -0.01019 A84 -0.01363 A85 0.00280 A86 0.00125 A87 0.01321 A88 -0.00019 A89 -0.00492 A90 -0.01206 A91 -0.00077 A92 -0.02143 A93 -0.05136 A94 -0.00063 A95 0.02976 A96 0.04513 A97 -0.00025 A98 -0.00045 A99 0.00376 A100 -0.00082 A101 0.01353 A102 -0.01296 A103 0.00014 A104 -0.00715 A105 0.00434 A106 0.00605 A107 0.00485 A108 0.00338 A109 -0.00053 A110 -0.00107 A111 0.00269 A112 -0.00121 A113 0.00063 A114 0.00127 A115 -0.00199 A116 -0.00513 A117 0.01219 A118 -0.00854 A119 -0.01589 A120 -0.00142 A121 0.00050 A122 -0.00139 A123 0.02651 A124 -0.00999 A125 -0.00465 A126 -0.00037 A127 0.00421 A128 0.01088 A129 0.00236 A130 -0.01216 A131 0.00588 A132 -0.00092 A133 -0.01256 A134 0.02096 A135 -0.01298 A136 -0.00304 A137 -0.00251 A138 0.02630 A139 -0.01415 A140 -0.01930 A141 0.02584 A142 -0.01659 D1 -0.02933 D2 0.03004 D3 0.02545 D4 -0.03361 D5 0.02447 D6 0.04609 D7 0.01130 D8 -0.00595 D9 -0.00903 D10 -0.02628 D11 -0.01874 D12 0.01976 D13 0.02407 D14 0.06257 D15 0.01538 D16 0.03654 D17 -0.03876 D18 -0.01759 D19 -0.06715 D20 -0.01480 D21 -0.00212 D22 -0.04954 D23 -0.03217 D24 -0.01550 D25 0.00704 D26 0.02371 D27 0.00720 D28 -0.01323 D29 -0.03584 D30 0.00311 D31 -0.01468 D32 0.02427 D33 -0.00125 D34 0.00478 D35 -0.00742 D36 -0.00138 D37 -0.00116 D38 -0.00216 D39 -0.00259 D40 0.00499 D41 0.00400 D42 0.00357 D43 0.00407 D44 0.01059 D45 -0.00145 D46 0.00508 D47 -0.01000 D48 -0.01537 D49 0.00626 D50 0.00088 D51 0.01773 D52 0.00883 D53 0.00185 D54 -0.00705 D55 -0.02963 D56 -0.04286 D57 -0.02429 D58 -0.03751 D59 -0.00241 D60 -0.00383 D61 -0.00305 D62 -0.00801 D63 -0.00943 D64 -0.00865 D65 -0.00707 D66 -0.01667 D67 0.00578 D68 -0.00383 D69 0.00573 D70 0.01326 D71 0.01183 D72 0.01212 D73 0.01965 D74 0.01822 D75 0.01243 D76 0.01997 D77 0.01853 D78 -0.02585 D79 -0.04168 D80 -0.02426 D81 -0.02771 D82 -0.04353 D83 -0.02611 D84 -0.02849 D85 -0.04431 D86 -0.02689 D87 -0.01462 D88 -0.01641 D89 -0.02146 D90 -0.03763 D91 -0.04452 D92 -0.03594 D93 -0.05466 D94 -0.06156 D95 -0.05298 D96 -0.02566 D97 -0.03256 D98 -0.02398 D99 0.03495 D100 0.09143 D101 0.03271 D102 0.04045 D103 0.09693 D104 0.03822 D105 0.06299 D106 0.11947 D107 0.06075 D108 0.27964 D109 0.26111 D110 0.27210 D111 0.02339 D112 0.04756 D113 0.00866 D114 0.01041 D115 0.03458 D116 -0.00432 D117 0.04146 D118 0.06564 D119 0.02673 D120 -0.03518 D121 -0.03672 D122 -0.05325 D123 0.04455 D124 0.03595 D125 0.06008 D126 0.05882 D127 0.05022 D128 0.07435 D129 0.04377 D130 0.03517 D131 0.05930 D132 -0.07088 D133 -0.07663 D134 -0.07227 D135 -0.06617 D136 -0.06197 D137 -0.07558 D138 -0.06669 D139 -0.06249 D140 -0.07610 D141 -0.08359 D142 -0.07939 D143 -0.09300 D144 0.01317 D145 0.02218 D146 0.03805 D147 -0.16673 D148 -0.15132 D149 -0.21444 D150 -0.23168 D151 -0.21628 D152 -0.27940 D153 -0.17499 D154 -0.15959 D155 -0.22271 D156 -0.02073 D157 0.01543 D158 -0.03187 D159 0.04489 D160 0.02448 D161 0.02744 D162 0.00702 D163 0.04895 D164 0.02853 D165 -0.01678 D166 -0.00920 D167 -0.01929 D168 -0.01404 D169 -0.00659 D170 0.00331 D171 0.01076 D172 -0.01910 D173 -0.01165 D174 -0.04769 D175 -0.06496 D176 -0.05029 D177 -0.09035 D178 -0.09874 D179 -0.08805 D180 0.04221 D181 0.02813 D182 0.07215 D183 0.00303 D184 -0.00712 D185 0.00545 D186 -0.00270 D187 0.00030 D188 -0.00650 D189 0.02177 D190 -0.00773 D191 -0.00023 D192 0.02154 D193 0.02699 D194 0.04218 D195 -0.04022 D196 -0.04322 D197 -0.03527 D198 -0.03044 D199 -0.05089 D200 -0.04505 D201 -0.14674 D202 -0.15241 D203 -0.15724 D204 0.01035 D205 -0.00015 D206 0.01606 D207 -0.07273 D208 -0.07249 D209 -0.09216 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78905 0.21095 Cosine: 0.983 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.20858923 RMS(Int)= 0.00351301 Iteration 2 RMS(Cart)= 0.01217730 RMS(Int)= 0.00005536 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00005251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05549 0.00032 0.00067 -0.00062 0.00006 2.05554 R2 2.04442 0.00026 0.00039 -0.00069 -0.00029 2.04413 R3 2.05239 -0.00003 0.00064 -0.00130 -0.00066 2.05173 R4 2.04206 0.00041 0.00092 -0.00106 -0.00014 2.04192 R5 2.05184 -0.00032 0.00014 -0.00119 -0.00105 2.05079 R6 2.08732 -0.00002 0.00000 -0.00027 -0.00027 2.08706 R7 2.09043 0.00006 -0.00004 0.00054 0.00051 2.09094 R8 2.08077 -0.00018 -0.00035 -0.00030 -0.00065 2.08012 R9 2.06996 0.00033 0.00058 -0.00062 -0.00004 2.06992 R10 2.07176 -0.00066 -0.00043 -0.00093 -0.00136 2.07040 R11 2.07656 -0.00096 -0.00086 -0.00131 -0.00216 2.07440 R12 2.07126 -0.00038 -0.00009 -0.00048 -0.00057 2.07069 R13 2.07179 0.00289 -0.00005 0.00323 0.00318 2.07497 R14 2.07404 -0.00038 -0.00019 -0.00044 -0.00062 2.07342 R15 2.08223 0.00007 0.00008 -0.00070 -0.00062 2.08161 R16 2.06719 0.00040 0.00039 0.00035 0.00073 2.06793 R17 2.07005 -0.00048 -0.00007 -0.00090 -0.00096 2.06909 R18 2.06513 0.00007 -0.00002 0.00020 0.00018 2.06531 R19 2.06190 0.00041 0.00009 -0.00015 -0.00006 2.06185 R20 1.90685 0.00024 0.00047 -0.00073 -0.00026 1.90659 R21 1.90618 0.00025 0.00047 -0.00074 -0.00027 1.90591 R22 1.90651 0.00019 0.00065 -0.00098 -0.00034 1.90617 R23 1.90246 0.00025 0.00071 -0.00100 -0.00029 1.90217 R24 1.85423 -0.00102 -0.00002 -0.00219 -0.00222 1.85201 R25 1.83701 0.00190 0.00099 -0.00024 0.00074 1.83775 R26 1.83998 -0.00089 -0.00073 -0.00038 -0.00112 1.83887 R27 2.52667 0.00019 0.00007 0.00032 0.00039 2.52706 R28 2.53633 0.00016 0.00010 0.00030 0.00041 2.53674 R29 2.47374 0.00039 -0.00021 0.00121 0.00101 2.47475 R30 2.62321 0.00101 0.00062 0.00013 0.00075 2.62395 R31 2.64156 -0.00053 -0.00040 -0.00039 -0.00079 2.64077 R32 2.66618 -0.00034 -0.00004 -0.00047 -0.00051 2.66567 R33 2.61876 0.00000 0.00018 -0.00094 -0.00076 2.61800 R34 2.52841 -0.00010 -0.00015 0.00034 0.00019 2.52860 R35 2.61572 0.00015 0.00071 -0.00135 -0.00064 2.61508 R36 2.54240 0.00033 -0.00002 0.00074 0.00073 2.54313 R37 2.56338 0.00039 0.00041 -0.00082 -0.00042 2.56297 R38 2.52932 0.00018 -0.00011 0.00048 0.00037 2.52970 R39 2.85437 0.00045 0.00024 0.00043 0.00068 2.85505 R40 2.65653 -0.00065 -0.00020 -0.00122 -0.00142 2.65511 R41 2.55384 -0.00002 0.00047 -0.00046 0.00001 2.55386 R42 2.60768 0.00063 0.00050 -0.00024 0.00026 2.60793 R43 2.80676 -0.00001 -0.00028 -0.00015 -0.00043 2.80633 R44 2.87029 0.00037 0.00027 0.00056 0.00084 2.87113 R45 2.59743 -0.00014 -0.00017 -0.00029 -0.00046 2.59697 R46 2.32577 0.00080 0.00057 -0.00017 0.00039 2.32616 R47 2.93877 0.00171 0.00110 -0.00228 -0.00118 2.93759 R48 2.92321 0.00053 -0.00011 0.00484 0.00475 2.92796 R49 2.65629 -0.00295 -0.00032 -0.00303 -0.00335 2.65294 R50 2.94862 -0.00248 -0.00006 -0.01156 -0.01172 2.93690 R51 2.90013 0.00010 0.00026 0.00190 0.00213 2.90226 R52 2.66460 0.00085 -0.00083 0.00346 0.00263 2.66723 R53 2.90305 0.00031 -0.00043 0.00026 -0.00018 2.90287 R54 2.70750 0.00087 0.00003 -0.00055 -0.00052 2.70698 R55 2.93416 -0.00009 -0.00063 0.00141 0.00076 2.93492 R56 2.67593 -0.00222 -0.00109 -0.00056 -0.00165 2.67428 R57 2.87448 -0.00056 -0.00091 -0.00075 -0.00166 2.87282 R58 2.71181 -0.00008 0.00023 0.00153 0.00177 2.71358 R59 2.84707 0.00032 -0.00000 0.00278 0.00278 2.84985 R60 2.69550 -0.00178 0.00082 -0.00210 -0.00121 2.69430 R61 2.71960 0.00123 0.00114 0.00041 0.00155 2.72115 R62 2.67588 0.00153 -0.00134 0.00518 0.00382 2.67969 R63 2.76344 -0.00137 0.00053 -0.00231 -0.00178 2.76167 R64 2.69137 -0.00001 -0.00204 0.00338 0.00142 2.69279 R65 2.73851 -0.00062 -0.00042 -0.00043 -0.00084 2.73767 R66 2.75927 -0.00167 -0.00014 0.00198 0.00183 2.76111 R67 3.02612 0.00006 -0.00013 0.00048 0.00035 3.02647 R68 1.83775 -0.00028 0.00014 -0.00087 -0.00073 1.83702 R69 3.03460 0.00008 0.00002 0.00196 0.00198 3.03658 R70 1.83735 -0.00025 0.00058 -0.00149 -0.00091 1.83644 R71 3.01183 0.00053 -0.00050 0.00328 0.00278 3.01462 R72 1.83814 -0.00024 0.00014 -0.00085 -0.00072 1.83742 R73 3.03440 0.00031 0.00018 -0.00149 -0.00132 3.03309 R74 1.83702 -0.00048 0.00042 -0.00151 -0.00110 1.83592 R75 2.81260 -0.00012 -0.00017 -0.00034 -0.00051 2.81209 R76 2.79311 0.00154 -0.00026 0.00030 0.00004 2.79316 R77 2.79073 -0.00070 0.00013 -0.00122 -0.00109 2.78964 R78 3.02942 -0.00125 0.00013 -0.00292 -0.00279 3.02662 R79 3.01691 -0.00056 -0.00010 0.00138 0.00128 3.01819 R80 3.00846 -0.00282 -0.00071 -0.00077 -0.00148 3.00698 R81 3.09348 -0.00439 0.00064 -0.01100 -0.01037 3.08311 R82 3.11502 -0.00449 -0.00040 0.00289 0.00249 3.11751 A1 2.02207 0.00008 -0.00007 0.00041 0.00035 2.02241 A2 2.01146 0.00008 -0.00007 0.00027 0.00021 2.01167 A3 2.24965 -0.00016 0.00004 -0.00064 -0.00058 2.24906 A4 2.18823 -0.00006 0.00038 -0.00081 -0.00042 2.18781 A5 2.10965 0.00093 -0.00003 0.00268 0.00265 2.11230 A6 1.98407 -0.00087 -0.00024 -0.00197 -0.00219 1.98188 A7 2.02185 0.00003 -0.00036 0.00050 0.00015 2.02201 A8 1.94535 -0.00026 -0.00015 -0.00070 -0.00083 1.94452 A9 2.31584 0.00023 0.00051 0.00025 0.00078 2.31662 A10 2.21490 0.00020 0.00055 -0.00033 0.00023 2.21512 A11 1.82858 0.00044 0.00019 0.00054 0.00073 1.82931 A12 2.23968 -0.00064 -0.00082 -0.00024 -0.00104 2.23864 A13 2.07457 0.00011 0.00021 -0.00018 0.00002 2.07459 A14 2.13449 -0.00012 -0.00024 0.00006 -0.00020 2.13430 A15 2.07406 0.00001 -0.00002 0.00003 0.00000 2.07407 A16 2.06506 -0.00020 -0.00023 -0.00035 -0.00058 2.06448 A17 2.06543 -0.00000 -0.00029 0.00061 0.00032 2.06575 A18 2.15253 0.00021 0.00050 -0.00022 0.00028 2.15281 A19 2.14461 0.00026 0.00095 -0.00031 0.00065 2.14526 A20 2.00295 -0.00018 -0.00076 0.00006 -0.00071 2.00224 A21 2.13546 -0.00008 -0.00021 0.00028 0.00008 2.13553 A22 2.08168 -0.00035 -0.00034 -0.00214 -0.00248 2.07920 A23 2.03838 0.00014 0.00025 0.00113 0.00137 2.03976 A24 2.16312 0.00021 0.00008 0.00101 0.00108 2.16420 A25 2.02991 -0.00122 -0.00073 -0.00270 -0.00343 2.02648 A26 2.12242 -0.00024 -0.00017 -0.00075 -0.00092 2.12150 A27 2.13078 0.00146 0.00091 0.00346 0.00436 2.13515 A28 2.01956 0.00007 -0.00076 0.00140 0.00063 2.02019 A29 2.15696 -0.00004 0.00091 -0.00148 -0.00059 2.15637 A30 2.10662 -0.00003 -0.00014 0.00016 0.00000 2.10662 A31 1.83169 -0.00002 -0.00030 0.00024 -0.00006 1.83162 A32 1.91218 -0.00001 -0.00010 0.00033 0.00022 1.91241 A33 1.93222 0.00017 0.00043 0.00039 0.00082 1.93304 A34 1.92548 -0.00005 0.00042 -0.00166 -0.00124 1.92424 A35 1.93743 0.00004 -0.00009 0.00062 0.00053 1.93795 A36 1.92300 -0.00012 -0.00034 0.00007 -0.00027 1.92273 A37 1.91971 0.00027 0.00014 0.00297 0.00308 1.92280 A38 1.93207 0.00046 0.00106 0.00907 0.01013 1.94219 A39 1.94694 -0.00020 -0.00165 -0.00157 -0.00322 1.94372 A40 1.77485 0.00038 -0.00068 0.00001 -0.00069 1.77416 A41 1.98919 -0.00020 0.00127 -0.00938 -0.00812 1.98107 A42 1.89369 -0.00064 0.00002 -0.00037 -0.00037 1.89332 A43 1.91061 0.00031 -0.00057 -0.00245 -0.00298 1.90763 A44 1.94215 -0.00106 -0.00104 -0.01017 -0.01117 1.93098 A45 1.84408 0.00080 0.00367 0.00289 0.00643 1.85052 A46 1.77340 0.00029 0.00019 -0.00320 -0.00340 1.77000 A47 2.01609 -0.00252 -0.00206 -0.01281 -0.01469 2.00140 A48 1.97920 0.00206 -0.00050 0.02441 0.02410 2.00330 A49 1.92539 0.00003 -0.00270 0.00771 0.00501 1.93040 A50 1.92285 0.00019 -0.00039 -0.00182 -0.00219 1.92066 A51 1.90781 -0.00072 -0.00028 -0.00270 -0.00301 1.90480 A52 1.79220 0.00014 0.00100 -0.00255 -0.00158 1.79062 A53 2.00866 0.00198 0.00436 -0.00230 0.00205 2.01071 A54 1.90342 -0.00163 -0.00207 0.00160 -0.00042 1.90300 A55 1.94034 -0.00006 0.00099 -0.00063 0.00047 1.94081 A56 1.92490 0.00016 0.00033 0.01575 0.01618 1.94107 A57 1.94805 0.00037 0.00094 -0.00057 0.00025 1.94830 A58 1.80748 0.00000 0.00104 -0.00375 -0.00313 1.80434 A59 1.94818 -0.00091 -0.00107 -0.01123 -0.01225 1.93593 A60 1.88926 0.00043 -0.00235 0.00081 -0.00145 1.88781 A61 1.88752 0.00072 0.00173 0.00007 0.00179 1.88932 A62 1.94664 -0.00087 -0.00288 -0.00633 -0.00920 1.93744 A63 1.91402 -0.00008 -0.00056 -0.00097 -0.00150 1.91252 A64 1.95107 0.00001 0.00107 0.00485 0.00593 1.95700 A65 1.88328 -0.00081 0.00075 -0.00436 -0.00365 1.87962 A66 1.88024 0.00101 -0.00007 0.00668 0.00663 1.88687 A67 1.87400 0.00074 -0.00035 0.02164 0.02125 1.89524 A68 1.89428 -0.00034 0.00260 -0.00083 0.00170 1.89597 A69 1.92060 -0.00041 -0.00014 0.00056 0.00054 1.92114 A70 1.99514 -0.00075 -0.00195 -0.00254 -0.00443 1.99070 A71 1.82399 -0.00021 -0.00012 -0.01459 -0.01493 1.80906 A72 1.95336 0.00096 -0.00017 -0.00337 -0.00358 1.94977 A73 1.91198 0.00007 -0.00005 -0.00341 -0.00346 1.90852 A74 1.86967 -0.00052 -0.00110 -0.00057 -0.00168 1.86799 A75 1.97262 -0.00002 -0.00117 -0.00041 -0.00160 1.97102 A76 2.02227 -0.00027 -0.00113 0.00063 -0.00046 2.02181 A77 1.81216 -0.00083 0.00054 -0.00658 -0.00610 1.80606 A78 1.87774 0.00161 0.00293 0.01052 0.01346 1.89121 A79 1.88211 0.00023 0.00191 -0.00052 0.00140 1.88351 A80 1.92938 0.00007 -0.00033 0.00343 0.00303 1.93241 A81 1.90847 0.00009 0.00097 -0.00307 -0.00202 1.90646 A82 1.97916 0.00047 -0.00033 0.00630 0.00604 1.98519 A83 1.86574 -0.00033 -0.00076 -0.00213 -0.00309 1.86265 A84 1.89714 -0.00055 -0.00142 -0.00445 -0.00579 1.89135 A85 1.90518 0.00001 0.00017 0.00123 0.00140 1.90658 A86 1.94026 -0.00003 0.00049 0.00006 0.00055 1.94081 A87 1.88265 0.00070 0.00205 0.00315 0.00520 1.88785 A88 1.91827 0.00012 -0.00027 -0.00174 -0.00201 1.91626 A89 1.91828 -0.00029 -0.00083 -0.00302 -0.00385 1.91443 A90 1.89888 -0.00049 -0.00161 0.00033 -0.00128 1.89760 A91 1.91665 0.00024 0.00038 -0.00200 -0.00160 1.91506 A92 1.93790 0.00293 -0.00022 0.00364 0.00348 1.94138 A93 1.88661 -0.00182 -0.00103 -0.02069 -0.02170 1.86492 A94 1.91330 -0.00352 -0.00054 -0.01076 -0.01141 1.90189 A95 1.90881 0.00058 -0.00213 0.01449 0.01237 1.92118 A96 1.90012 0.00162 0.00351 0.01570 0.01920 1.91932 A97 1.94044 -0.00001 -0.00033 0.00047 0.00014 1.94058 A98 2.06489 -0.00018 -0.00018 0.00021 0.00003 2.06492 A99 1.81565 0.00070 0.00038 0.00135 0.00175 1.81740 A100 1.85098 -0.00000 -0.00026 0.00095 0.00069 1.85167 A101 2.22664 0.00122 0.00150 0.00041 0.00192 2.22856 A102 2.20545 -0.00121 -0.00129 -0.00140 -0.00268 2.20277 A103 2.05069 0.00004 -0.00008 -0.00035 -0.00043 2.05026 A104 2.11134 -0.00066 -0.00046 -0.00153 -0.00199 2.10935 A105 2.05480 0.00069 -0.00007 0.00336 0.00330 2.05809 A106 2.07528 0.00003 0.00021 -0.00066 -0.00046 2.07482 A107 2.05625 0.00000 0.00003 -0.00051 -0.00048 2.05577 A108 2.07806 -0.00009 -0.00032 -0.00038 -0.00070 2.07736 A109 2.07301 -0.00002 -0.00019 0.00022 0.00003 2.07304 A110 2.04826 -0.00030 -0.00032 -0.00072 -0.00104 2.04722 A111 2.15443 0.00028 0.00056 0.00033 0.00088 2.15532 A112 1.95580 0.00000 0.00044 -0.00201 -0.00158 1.95422 A113 1.94915 -0.00041 0.00014 -0.00327 -0.00314 1.94601 A114 1.98962 0.00015 0.00000 -0.00107 -0.00107 1.98855 A115 1.91001 0.00015 -0.00067 0.00252 0.00185 1.91186 A116 1.91444 0.00140 0.00009 -0.00172 -0.00168 1.91276 A117 1.85731 -0.00016 0.00109 0.00034 0.00126 1.85857 A118 1.87429 -0.00316 -0.00254 -0.00379 -0.00633 1.86796 A119 1.89897 0.00140 -0.00096 0.00360 0.00265 1.90161 A120 1.86100 -0.00103 -0.00057 -0.00552 -0.00610 1.85490 A121 2.12645 0.00333 -0.00153 -0.00357 -0.00510 2.12134 A122 2.07356 -0.00051 -0.00099 0.00215 0.00115 2.07472 A123 2.11298 -0.00920 -0.00199 -0.00246 -0.00445 2.10853 A124 2.29883 -0.01164 -0.00534 0.00376 -0.00158 2.29724 A125 1.79284 0.00038 -0.00173 0.00441 0.00268 1.79553 A126 2.02810 -0.00076 -0.00020 -0.00256 -0.00277 2.02533 A127 1.78420 -0.00082 0.00176 -0.00394 -0.00219 1.78201 A128 2.01481 0.00012 0.00274 -0.00156 0.00117 2.01598 A129 1.79567 0.00045 0.00118 0.00057 0.00175 1.79742 A130 2.01404 0.00063 -0.00353 0.00325 -0.00028 2.01375 A131 1.98855 -0.00048 0.00055 -0.00330 -0.00274 1.98581 A132 1.79502 -0.00031 -0.00026 -0.00197 -0.00222 1.79280 A133 1.82315 -0.00087 -0.00112 -0.00087 -0.00200 1.82116 A134 2.04203 0.00317 0.00254 0.00572 0.00826 2.05030 A135 2.00850 -0.00250 -0.00168 -0.00301 -0.00472 2.00379 A136 1.77638 0.00097 -0.00032 0.00357 0.00324 1.77963 A137 2.03505 -0.00002 0.00080 0.00323 0.00402 2.03907 A138 1.76822 0.00669 0.00378 0.00139 0.00513 1.77335 A139 1.71345 0.00320 0.00197 -0.00572 -0.00377 1.70968 A140 2.06064 -0.00017 -0.00174 0.00246 0.00075 2.06139 A141 1.98028 0.00297 0.00024 -0.00008 0.00023 1.98051 A142 1.86303 -0.01273 -0.00466 -0.00279 -0.00740 1.85562 D1 -3.13178 -0.00007 -0.00345 -0.00484 -0.00829 -3.14007 D2 0.00405 0.00009 0.00334 0.00451 0.00784 0.01190 D3 3.13884 0.00002 0.00301 0.00264 0.00565 -3.13869 D4 0.00298 -0.00013 -0.00375 -0.00665 -0.01040 -0.00742 D5 -3.09957 0.00043 0.00298 0.00877 0.01176 -3.08781 D6 -0.01114 0.00054 0.00586 0.00681 0.01267 0.00153 D7 3.09311 -0.00029 0.00077 -0.00378 -0.00301 3.09010 D8 -0.06387 -0.00001 -0.00148 -0.00619 -0.00766 -0.07153 D9 0.00201 -0.00037 -0.00198 -0.00180 -0.00378 -0.00177 D10 3.12822 -0.00009 -0.00422 -0.00421 -0.00842 3.11980 D11 -0.00591 0.00008 -0.00210 0.00171 -0.00039 -0.00630 D12 -3.14078 0.00018 0.00189 0.00559 0.00747 -3.13331 D13 3.11947 0.00021 0.00261 0.00461 0.00723 3.12670 D14 -0.01540 0.00031 0.00660 0.00849 0.01509 -0.00030 D15 0.01284 -0.00011 0.00171 -0.00348 -0.00177 0.01108 D16 -3.11640 0.00019 0.00408 0.00547 0.00955 -3.10685 D17 -3.10822 -0.00027 -0.00426 -0.00714 -0.01140 -3.11963 D18 0.04572 0.00003 -0.00189 0.00181 -0.00009 0.04563 D19 0.01641 -0.00052 -0.00769 -0.00945 -0.01713 -0.00073 D20 3.13815 -0.00036 -0.00191 -0.00589 -0.00781 3.13034 D21 -0.00223 -0.00006 -0.00022 -0.00194 -0.00216 -0.00439 D22 3.13107 -0.00018 -0.00511 -0.00672 -0.01183 3.11925 D23 0.00804 0.00002 -0.00283 -0.00405 -0.00688 0.00116 D24 -3.11842 -0.00028 -0.00069 -0.00170 -0.00237 -3.12079 D25 -3.12670 0.00012 0.00120 -0.00009 0.00112 -3.12558 D26 0.03003 -0.00019 0.00335 0.00226 0.00562 0.03565 D27 -0.01169 0.00013 0.00081 0.00563 0.00645 -0.00524 D28 3.11799 -0.00016 -0.00148 -0.00300 -0.00448 3.11351 D29 -2.95486 -0.00003 -0.00182 -0.00025 -0.00207 -2.95694 D30 -0.21996 -0.00017 -0.00199 -0.00447 -0.00647 -0.22643 D31 0.19907 0.00027 0.00054 0.00870 0.00924 0.20832 D32 2.93397 0.00013 0.00037 0.00447 0.00485 2.93882 D33 -0.00374 0.00003 -0.00022 0.00131 0.00110 -0.00264 D34 -3.12460 0.00002 0.00061 -0.00051 0.00009 -3.12451 D35 3.11776 0.00005 -0.00097 0.00348 0.00252 3.12027 D36 -0.00311 0.00004 -0.00014 0.00165 0.00151 -0.00160 D37 -0.89320 0.00001 0.00046 0.00149 0.00195 -0.89125 D38 1.11489 -0.00004 0.00027 0.00103 0.00131 1.11620 D39 -3.02304 -0.00011 0.00021 0.00074 0.00095 -3.02209 D40 2.26850 -0.00001 0.00121 -0.00067 0.00054 2.26904 D41 -2.00660 -0.00006 0.00102 -0.00112 -0.00011 -2.00670 D42 0.13865 -0.00013 0.00096 -0.00142 -0.00046 0.13819 D43 3.00985 0.00007 0.00006 -0.00277 -0.00271 3.00714 D44 0.26019 -0.00027 0.00175 -0.00772 -0.00596 0.25422 D45 -0.15091 0.00008 -0.00069 -0.00109 -0.00177 -0.15268 D46 -2.90057 -0.00026 0.00101 -0.00604 -0.00502 -2.90560 D47 -0.01760 -0.00013 -0.00136 -0.00643 -0.00778 -0.02538 D48 3.13621 -0.00014 -0.00177 -0.00675 -0.00852 3.12769 D49 3.12304 -0.00002 0.00077 -0.00029 0.00047 3.12352 D50 -0.00633 -0.00003 0.00035 -0.00062 -0.00026 -0.00660 D51 -2.98657 0.00004 0.00267 0.00662 0.00929 -2.97728 D52 -0.22400 0.00007 0.00094 0.01032 0.01127 -0.21273 D53 0.15595 -0.00006 0.00059 0.00063 0.00121 0.15716 D54 2.91852 -0.00004 -0.00114 0.00432 0.00319 2.92171 D55 3.10114 0.00051 -0.00292 0.03308 0.03016 3.13129 D56 -0.03066 0.00029 -0.00406 0.02424 0.02019 -0.01048 D57 -0.05274 0.00051 -0.00251 0.03337 0.03086 -0.02188 D58 3.09865 0.00029 -0.00365 0.02454 0.02089 3.11954 D59 -2.25161 0.00015 -0.00093 0.00020 -0.00073 -2.25234 D60 2.00458 0.00004 -0.00077 -0.00072 -0.00148 2.00309 D61 -0.13366 0.00016 -0.00101 0.00092 -0.00009 -0.13374 D62 0.90291 0.00016 -0.00136 -0.00010 -0.00146 0.90145 D63 -1.12409 0.00005 -0.00119 -0.00102 -0.00221 -1.12630 D64 3.02086 0.00018 -0.00143 0.00062 -0.00081 3.02005 D65 3.09640 -0.00017 -0.00090 -0.00124 -0.00214 3.09426 D66 0.08777 0.00014 -0.00123 0.00025 -0.00098 0.08679 D67 -0.05468 0.00005 0.00021 0.00731 0.00752 -0.04716 D68 -3.06331 0.00036 -0.00013 0.00881 0.00868 -3.05463 D69 -0.50420 -0.00064 0.00079 -0.02315 -0.02237 -0.52657 D70 -2.55327 -0.00094 0.00191 -0.02313 -0.02122 -2.57449 D71 1.66422 -0.00006 0.00150 -0.02224 -0.02072 1.64350 D72 1.54389 0.00019 0.00172 -0.01152 -0.00981 1.53408 D73 -0.50518 -0.00011 0.00283 -0.01149 -0.00866 -0.51384 D74 -2.57087 0.00077 0.00242 -0.01061 -0.00816 -2.57903 D75 -2.70550 -0.00043 0.00191 -0.01621 -0.01431 -2.71980 D76 1.52862 -0.00073 0.00302 -0.01618 -0.01316 1.51546 D77 -0.53708 0.00015 0.00261 -0.01530 -0.01266 -0.54973 D78 -1.98386 0.00067 -0.00140 0.00269 0.00129 -1.98257 D79 0.16571 0.00007 -0.00314 -0.00206 -0.00519 0.16052 D80 2.23009 0.00081 -0.00211 0.00620 0.00409 2.23418 D81 2.26019 -0.00003 -0.00165 -0.00457 -0.00623 2.25395 D82 -1.87342 -0.00063 -0.00339 -0.00932 -0.01271 -1.88614 D83 0.19096 0.00011 -0.00236 -0.00106 -0.00343 0.18753 D84 0.15798 0.00028 -0.00276 0.00630 0.00354 0.16152 D85 2.30756 -0.00032 -0.00450 0.00154 -0.00294 2.30461 D86 -1.91125 0.00042 -0.00347 0.00981 0.00634 -1.90491 D87 -0.92696 0.00087 -0.00377 0.03057 0.02678 -0.90018 D88 1.25998 0.00091 -0.00394 0.02581 0.02189 1.28187 D89 -3.05977 0.00087 -0.00406 0.02047 0.01642 -3.04335 D90 0.32724 0.00098 -0.00164 0.08400 0.08238 0.40962 D91 -1.73958 0.00082 -0.00312 0.06792 0.06489 -1.67469 D92 2.51489 0.00074 -0.00046 0.07428 0.07390 2.58879 D93 2.38229 0.00005 -0.00296 0.06976 0.06675 2.44904 D94 0.31546 -0.00011 -0.00444 0.05368 0.04927 0.36473 D95 -1.71325 -0.00019 -0.00178 0.06005 0.05827 -1.65498 D96 -1.75098 0.00140 -0.00457 0.09065 0.08599 -1.66498 D97 2.46538 0.00124 -0.00605 0.07457 0.06851 2.53389 D98 0.43667 0.00116 -0.00339 0.08093 0.07751 0.51418 D99 -2.85195 -0.00061 0.00275 -0.05160 -0.04894 -2.90089 D100 -0.74967 -0.00098 0.00456 -0.03894 -0.03441 -0.78408 D101 1.39158 -0.00037 0.00312 -0.05491 -0.05170 1.33988 D102 1.39908 -0.00067 0.00374 -0.04277 -0.03909 1.35999 D103 -2.78182 -0.00104 0.00555 -0.03010 -0.02456 -2.80638 D104 -0.64057 -0.00044 0.00412 -0.04607 -0.04185 -0.68242 D105 -0.77580 0.00108 0.00639 -0.03839 -0.03207 -0.80788 D106 1.32648 0.00071 0.00820 -0.02572 -0.01754 1.30894 D107 -2.81545 0.00132 0.00676 -0.04170 -0.03483 -2.85029 D108 2.70689 -0.00070 0.01384 -0.06446 -0.05052 2.65637 D109 -1.46176 -0.00128 0.01448 -0.07334 -0.05866 -1.52042 D110 0.57521 -0.00117 0.01289 -0.06850 -0.05592 0.51929 D111 2.78427 -0.00047 0.00173 0.01792 0.01966 2.80392 D112 0.66731 0.00035 0.00401 0.02089 0.02489 0.69220 D113 -1.38733 -0.00093 0.00064 0.01204 0.01268 -1.37464 D114 -1.44805 -0.00028 -0.00103 0.02466 0.02363 -1.42442 D115 2.71818 0.00053 0.00125 0.02763 0.02886 2.74704 D116 0.66355 -0.00074 -0.00212 0.01878 0.01665 0.68020 D117 0.69032 0.00132 0.00358 0.02135 0.02494 0.71525 D118 -1.42664 0.00213 0.00586 0.02432 0.03018 -1.39647 D119 2.80191 0.00086 0.00249 0.01547 0.01796 2.81987 D120 1.15073 0.00052 -0.00587 -0.00052 -0.00640 1.14433 D121 -1.02690 -0.00042 -0.00530 -0.00690 -0.01219 -1.03910 D122 -3.02924 -0.00068 -0.00775 -0.00341 -0.01115 -3.04039 D123 2.25849 0.00020 0.00048 -0.04431 -0.04377 2.21472 D124 0.11616 -0.00037 -0.00026 -0.05247 -0.05270 0.06346 D125 -1.97423 0.00026 0.00219 -0.04927 -0.04701 -2.02124 D126 -1.94721 0.00021 0.00239 -0.03956 -0.03713 -1.98433 D127 2.19364 -0.00036 0.00165 -0.04772 -0.04606 2.14759 D128 0.10326 0.00027 0.00410 -0.04452 -0.04037 0.06289 D129 0.12270 -0.00063 0.00062 -0.05398 -0.05336 0.06934 D130 -2.01963 -0.00120 -0.00011 -0.06213 -0.06229 -2.08192 D131 2.17317 -0.00058 0.00234 -0.05893 -0.05660 2.11656 D132 1.23026 0.00024 0.00086 0.00694 0.00781 1.23807 D133 -0.95311 0.00073 -0.00035 0.01678 0.01625 -0.93686 D134 -2.93135 0.00096 0.00029 0.02676 0.02721 -2.90414 D135 0.90082 0.00055 -0.00443 0.02293 0.01850 0.91932 D136 3.01209 0.00062 -0.00408 0.02336 0.01928 3.03138 D137 -1.16992 0.00003 -0.00624 0.01881 0.01258 -1.15734 D138 -1.21487 0.00024 -0.00536 0.02390 0.01856 -1.19631 D139 0.89641 0.00031 -0.00500 0.02433 0.01934 0.91575 D140 2.99758 -0.00029 -0.00716 0.01978 0.01263 3.01022 D141 3.00213 0.00058 -0.00686 0.02223 0.01536 3.01749 D142 -1.16978 0.00065 -0.00650 0.02266 0.01614 -1.15364 D143 0.93139 0.00006 -0.00866 0.01811 0.00944 0.94083 D144 -1.81758 -0.00062 -0.00128 0.01686 0.01557 -1.80200 D145 0.23463 -0.00026 0.00091 0.01391 0.01482 0.24945 D146 2.34388 -0.00013 0.00258 0.02103 0.02359 2.36747 D147 -2.81441 0.00014 0.00074 -0.08257 -0.08185 -2.89626 D148 1.34795 0.00028 0.00077 -0.07523 -0.07450 1.27345 D149 -0.73944 0.00069 0.00157 -0.09595 -0.09437 -0.83381 D150 1.37781 -0.00008 0.00061 -0.10788 -0.10730 1.27052 D151 -0.74301 0.00006 0.00064 -0.10054 -0.09995 -0.84296 D152 -2.83040 0.00047 0.00144 -0.12126 -0.11982 -2.95022 D153 -0.69146 0.00002 0.00224 -0.08460 -0.08232 -0.77378 D154 -2.81228 0.00016 0.00226 -0.07726 -0.07498 -2.88726 D155 1.38352 0.00056 0.00306 -0.09798 -0.09485 1.28867 D156 -1.26471 -0.00018 -0.00036 0.00054 0.00007 -1.26463 D157 0.74249 0.00038 -0.00089 0.01821 0.01707 0.75956 D158 2.91073 -0.00011 -0.00345 0.00345 -0.00006 2.91067 D159 2.93964 -0.00009 0.00160 -0.04511 -0.04351 2.89613 D160 -0.22031 0.00026 -0.00105 -0.04797 -0.04900 -0.26931 D161 -1.20408 -0.00057 -0.00005 -0.04956 -0.04961 -1.25369 D162 1.91915 -0.00022 -0.00270 -0.05241 -0.05510 1.86405 D163 0.81382 -0.00067 0.00199 -0.05019 -0.04822 0.76559 D164 -2.34613 -0.00032 -0.00066 -0.05304 -0.05372 -2.39985 D165 1.50435 -0.00014 0.00058 -0.02881 -0.02823 1.47612 D166 -0.56598 0.00030 0.00090 -0.02044 -0.01954 -0.58552 D167 -2.71840 0.00026 0.00042 -0.02291 -0.02245 -2.74085 D168 1.62812 -0.00028 0.00060 0.00902 0.00961 1.63773 D169 -1.12066 -0.00048 0.00230 0.00487 0.00716 -1.11350 D170 -2.53908 0.00040 0.00259 0.01528 0.01797 -2.52111 D171 0.99533 0.00020 0.00429 0.01112 0.01551 1.01084 D172 -0.46669 -0.00009 0.00049 0.01350 0.01390 -0.45279 D173 3.06772 -0.00029 0.00219 0.00935 0.01144 3.07916 D174 1.50807 -0.00047 0.00023 0.01156 0.01176 1.51984 D175 -0.52498 -0.00061 -0.00211 0.01490 0.01281 -0.51216 D176 -2.66737 -0.00066 -0.00046 0.01117 0.01073 -2.65664 D177 1.72381 0.00130 -0.00757 0.03216 0.02458 1.74839 D178 -0.35163 0.00105 -0.00851 0.03052 0.02201 -0.32962 D179 -2.45280 0.00139 -0.00671 0.03428 0.02757 -2.42523 D180 -1.85232 -0.00222 -0.00407 -0.08371 -0.08781 -1.94013 D181 0.23388 -0.00267 -0.00540 -0.08999 -0.09553 0.13836 D182 2.32406 -0.00563 -0.00525 -0.08502 -0.09011 2.23395 D183 2.97272 -0.00027 0.00026 0.00280 0.00305 2.97577 D184 0.75603 -0.00022 -0.00178 0.00302 0.00125 0.75727 D185 -1.45293 0.00008 0.00152 0.00352 0.00504 -1.44789 D186 -1.69601 0.00001 0.00038 0.00285 0.00322 -1.69279 D187 0.52914 -0.00059 0.00054 0.00195 0.00250 0.53164 D188 2.73844 0.00064 -0.00132 0.00555 0.00422 2.74267 D189 3.11992 0.00255 0.00190 0.00168 0.00357 3.12348 D190 0.89219 -0.00092 -0.00149 -0.00201 -0.00350 0.88869 D191 -0.95723 -0.00159 -0.00071 -0.00493 -0.00564 -0.96287 D192 0.02320 -0.00007 -0.00170 -0.00812 -0.00981 0.01338 D193 -2.23790 -0.00528 -0.00313 -0.01463 -0.01778 -2.25568 D194 2.14290 0.00569 0.00035 -0.01054 -0.01018 2.13272 D195 -2.99115 -0.00052 0.00289 0.04347 0.04636 -2.94479 D196 -1.13580 -0.00023 0.00193 0.04715 0.04907 -1.08673 D197 1.07400 0.00067 0.00404 0.04767 0.05172 1.12572 D198 3.10132 0.00059 -0.00085 0.00832 0.00747 3.10878 D199 0.90782 -0.00059 -0.00304 0.01045 0.00744 0.91526 D200 -1.29676 -0.00013 -0.00222 0.00791 0.00568 -1.29108 D201 2.70216 0.00127 0.00439 0.00602 0.01039 2.71256 D202 0.45735 -0.00423 0.00131 -0.00110 0.00017 0.45752 D203 -1.79703 0.00363 0.00647 -0.00041 0.00610 -1.79093 D204 -2.08792 -0.00166 -0.00168 -0.02896 -0.03064 -2.11856 D205 0.10561 -0.00457 -0.00288 -0.03582 -0.03870 0.06692 D206 2.33199 -0.00139 -0.00096 -0.02777 -0.02873 2.30325 D207 2.78475 -0.00274 -0.00544 -0.02405 -0.02946 2.75529 D208 -1.33873 0.00058 -0.00313 -0.02380 -0.02692 -1.36565 D209 0.96113 -0.00813 -0.00904 -0.02292 -0.03199 0.92914 Item Value Threshold Converged? Maximum Force 0.012731 0.002500 NO RMS Force 0.001500 0.001667 YES Maximum Displacement 1.044672 0.010000 NO RMS Displacement 0.215990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 6.483593 5.015883 -1.740415 2 1 0 1.676748 1.107004 0.009542 3 1 0 -9.154662 -1.642529 0.345684 4 1 0 -6.718238 -1.783303 0.306953 5 1 0 -6.314565 2.378781 0.100098 6 1 0 -10.071979 0.624731 -0.366701 7 1 0 -9.851579 0.678327 1.371935 8 1 0 4.533329 -2.503547 0.436996 9 1 0 -3.424059 -0.113824 2.572101 10 1 0 3.947781 -0.273211 1.028859 11 1 0 -4.641774 1.663292 1.631506 12 1 0 4.180465 -2.088895 -2.381947 13 1 0 -2.581716 -0.905430 -0.261872 14 1 0 5.139071 0.727696 -1.597412 15 1 0 -4.788609 0.388727 -1.019526 16 1 0 2.705423 -3.598273 -1.078836 17 1 0 2.114427 -2.216270 -0.116161 18 1 0 -3.379837 -2.744982 2.027119 19 1 0 -1.704446 -2.202349 1.729707 20 1 0 2.842265 7.182009 -0.281942 21 1 0 1.667619 5.976203 0.147292 22 1 0 -10.443137 4.307192 0.085383 23 1 0 -10.786743 2.619833 0.292766 24 1 0 6.680247 -2.174182 -0.190091 25 1 0 -1.243943 0.452416 0.924771 26 1 0 -2.670482 2.394528 0.513839 27 6 0 5.528117 4.664570 -1.357217 28 6 0 2.340451 1.942893 -0.166169 29 6 0 3.164357 3.888173 -0.405195 30 6 0 4.159357 3.010649 -0.844232 31 6 0 3.478745 5.261304 -0.479374 32 6 0 -8.567208 -0.729510 0.355807 33 6 0 -7.232795 -0.833496 0.332713 34 6 0 -6.979613 1.531579 0.233078 35 6 0 -8.314697 1.740181 0.253882 36 6 0 -8.757796 3.151427 0.121921 37 6 0 -9.296272 0.592269 0.418774 38 6 0 4.796305 -1.766452 -0.337075 39 6 0 -3.063956 0.126922 1.566034 40 6 0 4.708314 -0.326525 0.242028 41 6 0 -4.058940 1.107775 0.885381 42 6 0 3.725527 -1.719721 -1.455967 43 6 0 -3.168053 -1.098542 0.646194 44 6 0 4.264595 0.497795 -0.975882 45 6 0 -4.969064 0.170937 0.045085 46 6 0 2.487516 -2.526057 -1.097833 47 6 0 -2.678789 -2.380403 1.272087 48 7 0 5.363112 3.337841 -1.328350 49 7 0 4.678321 5.627708 -0.967081 50 7 0 2.035688 3.203548 0.015155 51 7 0 3.614200 1.748874 -0.683807 52 7 0 -6.390324 0.290504 0.363590 53 7 0 2.624832 6.224157 -0.051360 54 7 0 -10.117043 3.353760 0.131316 55 8 0 7.833509 0.595320 2.314309 56 8 0 5.710956 -0.442918 3.157405 57 8 0 -0.802499 -1.822587 -3.013439 58 8 0 -1.768848 -5.608307 -0.592467 59 8 0 -7.981899 4.100465 0.009895 60 8 0 7.271925 -1.866735 1.610785 61 8 0 -0.319225 -1.098836 -0.589881 62 8 0 -0.338937 -4.399018 1.247956 63 8 0 3.331794 -0.349339 -1.626316 64 8 0 -4.556287 -1.163317 0.327754 65 8 0 6.038409 -2.059872 -0.921842 66 8 0 -1.756950 0.633613 1.730839 67 8 0 -3.382862 1.978374 -0.002134 68 8 0 5.940252 0.205935 0.742818 69 8 0 1.471498 -2.289389 -2.103048 70 8 0 -2.571899 -3.423487 0.254536 71 8 0 -0.468352 -3.631326 -1.249018 72 15 0 6.743244 -0.512355 1.927914 73 15 0 -0.045201 -2.104398 -1.637955 74 15 0 -1.226401 -4.254260 0.077205 75 1 0 8.607842 0.563679 1.727449 76 1 0 5.899077 -1.128898 3.819554 77 1 0 -0.611380 -2.473911 -3.709614 78 1 0 -1.428154 -6.373458 -0.100190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0738360 0.0256412 0.0208356 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7280.2517260529 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61957465 A.U. after 12 cycles Convg = 0.7029D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005733244 RMS 0.000873950 Step number 24 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D-01 RLast= 5.00D-01 DXMaxT set to 2.50D-01 Eigenvalues --- -0.01729 0.00163 0.00282 0.00427 0.00463 Eigenvalues --- 0.00615 0.00725 0.01062 0.01126 0.01233 Eigenvalues --- 0.01392 0.01715 0.01760 0.01841 0.01972 Eigenvalues --- 0.01993 0.02065 0.02161 0.02194 0.02226 Eigenvalues --- 0.02252 0.02282 0.02321 0.02347 0.02354 Eigenvalues --- 0.02383 0.02454 0.02571 0.02609 0.02710 Eigenvalues --- 0.02721 0.02848 0.02870 0.02949 0.03202 Eigenvalues --- 0.03235 0.03389 0.03474 0.03621 0.03715 Eigenvalues --- 0.03899 0.04245 0.04351 0.04465 0.04537 Eigenvalues --- 0.04779 0.04883 0.04980 0.04995 0.05078 Eigenvalues --- 0.05107 0.05284 0.05321 0.05373 0.05396 Eigenvalues --- 0.05457 0.05497 0.05520 0.05544 0.05598 Eigenvalues --- 0.05691 0.05702 0.05755 0.05786 0.05900 Eigenvalues --- 0.05972 0.06033 0.06207 0.06682 0.06704 Eigenvalues --- 0.07122 0.07178 0.07557 0.07669 0.08238 Eigenvalues --- 0.08464 0.08520 0.09953 0.10216 0.10315 Eigenvalues --- 0.11124 0.11666 0.11766 0.12574 0.13410 Eigenvalues --- 0.13778 0.14070 0.14244 0.14346 0.14591 Eigenvalues --- 0.14901 0.15137 0.15291 0.15373 0.15577 Eigenvalues --- 0.15836 0.15966 0.15974 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16012 0.16016 0.16026 0.16155 0.16327 Eigenvalues --- 0.16655 0.16968 0.17140 0.17620 0.17635 Eigenvalues --- 0.18703 0.19579 0.20224 0.20280 0.20714 Eigenvalues --- 0.21087 0.21577 0.21757 0.21861 0.21969 Eigenvalues --- 0.22093 0.22382 0.22740 0.22905 0.23248 Eigenvalues --- 0.23349 0.23505 0.23613 0.23657 0.24710 Eigenvalues --- 0.24810 0.24966 0.24987 0.24997 0.24999 Eigenvalues --- 0.25012 0.25057 0.25479 0.25526 0.25732 Eigenvalues --- 0.26024 0.27195 0.27789 0.28047 0.28148 Eigenvalues --- 0.28274 0.28464 0.33769 0.33932 0.34009 Eigenvalues --- 0.34062 0.34094 0.34098 0.34220 0.34233 Eigenvalues --- 0.34284 0.34300 0.34347 0.34377 0.34457 Eigenvalues --- 0.34482 0.34620 0.36779 0.36978 0.37737 Eigenvalues --- 0.38124 0.38770 0.39766 0.40069 0.40237 Eigenvalues --- 0.40805 0.41291 0.41912 0.43216 0.43715 Eigenvalues --- 0.44051 0.44575 0.48381 0.48475 0.48641 Eigenvalues --- 0.49338 0.49520 0.50315 0.50534 0.50962 Eigenvalues --- 0.51223 0.51488 0.51720 0.51876 0.53046 Eigenvalues --- 0.53323 0.53363 0.55005 0.55463 0.55682 Eigenvalues --- 0.56330 0.57391 0.57918 0.60845 0.61099 Eigenvalues --- 0.61135 0.61760 0.61937 0.64307 0.64706 Eigenvalues --- 0.66223 0.71558 0.76664 0.76812 0.76862 Eigenvalues --- 0.78106 0.87014 0.91655 0.94312 0.94552 Eigenvalues --- 0.95430 0.98475 0.99235 0.99452 0.99724 Eigenvalues --- 1.00286 1.00775 1.010911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.017286 Eigenvector: 1 R1 0.00192 R2 0.00117 R3 0.00250 R4 0.00382 R5 0.00042 R6 -0.00008 R7 -0.00149 R8 -0.00099 R9 0.00133 R10 -0.00053 R11 -0.00341 R12 -0.00025 R13 0.00378 R14 0.00007 R15 0.00175 R16 0.00126 R17 -0.00021 R18 0.00068 R19 0.00106 R20 0.00109 R21 0.00114 R22 0.00214 R23 0.00237 R24 0.00085 R25 0.00245 R26 -0.00125 R27 0.00046 R28 0.00046 R29 -0.00085 R30 0.00225 R31 -0.00248 R32 0.00012 R33 0.00165 R34 -0.00136 R35 0.00303 R36 -0.00006 R37 0.00087 R38 -0.00052 R39 0.00086 R40 0.00045 R41 0.00204 R42 0.00059 R43 -0.00048 R44 -0.00026 R45 -0.00068 R46 0.00102 R47 0.00623 R48 -0.00007 R49 0.00176 R50 0.01163 R51 0.01944 R52 -0.01159 R53 -0.00373 R54 -0.00006 R55 -0.00855 R56 -0.00037 R57 -0.00108 R58 0.00139 R59 -0.00081 R60 0.00255 R61 0.00271 R62 -0.00945 R63 -0.00118 R64 -0.01302 R65 -0.00198 R66 -0.00120 R67 -0.00136 R68 0.00068 R69 -0.00305 R70 0.00265 R71 -0.00420 R72 0.00093 R73 0.00311 R74 0.00210 R75 -0.00004 R76 -0.00501 R77 0.00113 R78 0.00096 R79 -0.00131 R80 0.00158 R81 0.01050 R82 -0.01092 A1 -0.00013 A2 0.00037 A3 -0.00066 A4 -0.00004 A5 0.00164 A6 -0.00076 A7 -0.00097 A8 -0.00102 A9 0.00238 A10 0.00183 A11 0.00149 A12 -0.00385 A13 0.00042 A14 -0.00087 A15 0.00015 A16 -0.00060 A17 -0.00220 A18 0.00268 A19 0.00344 A20 -0.00135 A21 -0.00219 A22 -0.00150 A23 0.00125 A24 0.00017 A25 -0.00157 A26 -0.00046 A27 0.00208 A28 -0.00371 A29 0.00474 A30 -0.00103 A31 -0.00041 A32 -0.00062 A33 0.00139 A34 0.00096 A35 0.00028 A36 -0.00153 A37 -0.00103 A38 0.00153 A39 -0.00440 A40 -0.00799 A41 0.00829 A42 0.00360 A43 -0.00009 A44 -0.00959 A45 0.01272 A46 0.01000 A47 -0.02628 A48 0.01187 A49 -0.01694 A50 -0.00384 A51 -0.00039 A52 0.00660 A53 0.02490 A54 -0.01095 A55 0.01141 A56 -0.00776 A57 0.00124 A58 0.00632 A59 -0.00426 A60 -0.00730 A61 0.00584 A62 -0.01355 A63 -0.00803 A64 0.00384 A65 0.01011 A66 0.00212 A67 0.02469 A68 0.02907 A69 -0.00419 A70 -0.01068 A71 -0.01081 A72 -0.02889 A73 0.00111 A74 -0.01024 A75 -0.01160 A76 -0.00558 A77 0.00458 A78 0.02176 A79 0.01249 A80 -0.00283 A81 0.01196 A82 -0.00514 A83 -0.00703 A84 -0.00879 A85 0.00186 A86 0.00090 A87 0.00917 A88 0.00085 A89 -0.00150 A90 -0.01126 A91 0.00002 A92 -0.02752 A93 -0.03150 A94 0.01379 A95 0.01730 A96 0.02760 A97 -0.00054 A98 -0.00042 A99 0.00164 A100 -0.00138 A101 0.01052 A102 -0.00952 A103 0.00037 A104 -0.00437 A105 0.00078 A106 0.00564 A107 0.00452 A108 0.00318 A109 -0.00045 A110 -0.00012 A111 0.00177 A112 -0.00010 A113 0.00327 A114 0.00172 A115 -0.00273 A116 -0.00778 A117 0.01323 A118 0.00070 A119 -0.02092 A120 0.00172 A121 -0.00122 A122 -0.00116 A123 0.03330 A124 -0.00438 A125 -0.00697 A126 0.00253 A127 0.00785 A128 0.01005 A129 0.00074 A130 -0.01400 A131 0.00861 A132 -0.00011 A133 -0.00883 A134 0.01201 A135 -0.00807 A136 -0.00611 A137 -0.00501 A138 0.01517 A139 -0.00920 A140 -0.01739 A141 0.01935 A142 -0.00195 D1 -0.02577 D2 0.02672 D3 0.02313 D4 -0.02909 D5 0.01829 D6 0.03680 D7 0.01445 D8 -0.00558 D9 -0.00311 D10 -0.02315 D11 -0.01982 D12 0.01703 D13 0.01968 D14 0.05653 D15 0.01738 D16 0.03249 D17 -0.03266 D18 -0.01755 D19 -0.05781 D20 -0.00944 D21 -0.00061 D22 -0.04593 D23 -0.03188 D24 -0.01253 D25 0.00558 D26 0.02494 D27 0.00372 D28 -0.01088 D29 -0.03264 D30 0.00331 D31 -0.01753 D32 0.01841 D33 -0.00185 D34 0.00462 D35 -0.00908 D36 -0.00261 D37 -0.00124 D38 -0.00155 D39 -0.00158 D40 0.00597 D41 0.00567 D42 0.00564 D43 0.00433 D44 0.01324 D45 -0.00160 D46 0.00731 D47 -0.00569 D48 -0.01127 D49 0.00734 D50 0.00176 D51 0.01487 D52 0.00505 D53 0.00211 D54 -0.00771 D55 -0.04311 D56 -0.05071 D57 -0.03750 D58 -0.04510 D59 -0.00411 D60 -0.00463 D61 -0.00499 D62 -0.01001 D63 -0.01054 D64 -0.01090 D65 -0.00530 D66 -0.01586 D67 0.00207 D68 -0.00849 D69 0.01609 D70 0.02454 D71 0.02089 D72 0.01320 D73 0.02165 D74 0.01800 D75 0.01644 D76 0.02489 D77 0.02124 D78 -0.03190 D79 -0.04242 D80 -0.03108 D81 -0.02702 D82 -0.03754 D83 -0.02620 D84 -0.03397 D85 -0.04450 D86 -0.03316 D87 -0.03193 D88 -0.03037 D89 -0.03345 D90 -0.06133 D91 -0.06145 D92 -0.05446 D93 -0.06729 D94 -0.06741 D95 -0.06043 D96 -0.06037 D97 -0.06049 D98 -0.05351 D99 0.05099 D100 0.09907 D101 0.05024 D102 0.04983 D103 0.09792 D104 0.04909 D105 0.06871 D106 0.11679 D107 0.06796 D108 0.29851 D109 0.29141 D110 0.29390 D111 0.02285 D112 0.03934 D113 0.01238 D114 0.00510 D115 0.02158 D116 -0.00537 D117 0.03241 D118 0.04890 D119 0.02194 D120 -0.03946 D121 -0.03526 D122 -0.05097 D123 0.04323 D124 0.04111 D125 0.05983 D126 0.05654 D127 0.05442 D128 0.07314 D129 0.05158 D130 0.04947 D131 0.06819 D132 -0.06983 D133 -0.08245 D134 -0.08373 D135 -0.07768 D136 -0.07419 D137 -0.08239 D138 -0.07826 D139 -0.07477 D140 -0.08297 D141 -0.09437 D142 -0.09087 D143 -0.09908 D144 0.01256 D145 0.02089 D146 0.03255 D147 -0.15569 D148 -0.14733 D149 -0.19425 D150 -0.20135 D151 -0.19299 D152 -0.23991 D153 -0.15983 D154 -0.15147 D155 -0.19840 D156 -0.01663 D157 0.00434 D158 -0.03138 D159 0.05355 D160 0.02984 D161 0.04343 D162 0.01972 D163 0.06102 D164 0.03732 D165 -0.00899 D166 -0.00732 D167 -0.01438 D168 -0.01069 D169 -0.00164 D170 -0.00018 D171 0.00887 D172 -0.01815 D173 -0.00910 D174 -0.03802 D175 -0.05500 D176 -0.03966 D177 -0.10527 D178 -0.11208 D179 -0.10535 D180 0.08713 D181 0.07819 D182 0.12364 D183 0.00227 D184 -0.00689 D185 0.00340 D186 -0.00297 D187 0.00144 D188 -0.00946 D189 0.01530 D190 -0.00522 D191 0.00412 D192 0.02379 D193 0.03753 D194 0.03871 D195 -0.04994 D196 -0.05478 D197 -0.05034 D198 -0.03006 D199 -0.04900 D200 -0.04138 D201 -0.12792 D202 -0.12206 D203 -0.13316 D204 0.03032 D205 0.02954 D206 0.03509 D207 -0.03853 D208 -0.04123 D209 -0.05113 Cosine: 0.826 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.49957 0.50043 Cosine: 0.973 > 0.970 Length: 0.985 GDIIS step was calculated using 2 of the last 24 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.08843037 RMS(Int)= 0.00121164 Iteration 2 RMS(Cart)= 0.00428470 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00001133 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05554 0.00027 -0.00001 -0.00007 -0.00009 2.05546 R2 2.04413 0.00010 0.00006 -0.00012 -0.00006 2.04406 R3 2.05173 0.00021 0.00013 -0.00045 -0.00032 2.05141 R4 2.04192 0.00030 0.00003 -0.00022 -0.00019 2.04173 R5 2.05079 0.00007 0.00021 -0.00065 -0.00045 2.05034 R6 2.08706 -0.00001 0.00005 0.00001 0.00007 2.08712 R7 2.09094 0.00004 -0.00010 0.00021 0.00012 2.09105 R8 2.08012 -0.00002 0.00013 -0.00024 -0.00011 2.08001 R9 2.06992 0.00059 0.00001 0.00034 0.00034 2.07027 R10 2.07040 -0.00019 0.00027 -0.00049 -0.00022 2.07017 R11 2.07440 -0.00020 0.00042 -0.00093 -0.00051 2.07389 R12 2.07069 -0.00007 0.00011 -0.00029 -0.00017 2.07052 R13 2.07497 -0.00079 -0.00062 0.00123 0.00061 2.07558 R14 2.07342 -0.00014 0.00012 -0.00042 -0.00029 2.07313 R15 2.08161 0.00000 0.00012 0.00007 0.00019 2.08181 R16 2.06793 -0.00004 -0.00014 0.00028 0.00014 2.06806 R17 2.06909 -0.00006 0.00019 -0.00049 -0.00030 2.06879 R18 2.06531 0.00007 -0.00003 0.00026 0.00023 2.06553 R19 2.06185 0.00058 0.00001 0.00053 0.00054 2.06239 R20 1.90659 0.00043 0.00005 -0.00013 -0.00007 1.90651 R21 1.90591 0.00043 0.00005 -0.00013 -0.00008 1.90583 R22 1.90617 0.00038 0.00007 -0.00021 -0.00014 1.90603 R23 1.90217 0.00047 0.00006 -0.00017 -0.00011 1.90206 R24 1.85201 0.00018 0.00043 -0.00075 -0.00031 1.85170 R25 1.83775 0.00164 -0.00015 0.00131 0.00117 1.83892 R26 1.83887 -0.00003 0.00022 -0.00050 -0.00028 1.83858 R27 2.52706 -0.00002 -0.00008 0.00011 0.00003 2.52709 R28 2.53674 0.00000 -0.00008 0.00009 0.00001 2.53675 R29 2.47475 -0.00018 -0.00020 0.00027 0.00007 2.47483 R30 2.62395 0.00001 -0.00015 0.00016 0.00002 2.62397 R31 2.64077 -0.00001 0.00015 -0.00026 -0.00011 2.64066 R32 2.66567 -0.00002 0.00010 -0.00022 -0.00012 2.66555 R33 2.61800 0.00020 0.00015 -0.00024 -0.00010 2.61791 R34 2.52860 -0.00026 -0.00004 0.00000 -0.00003 2.52856 R35 2.61508 0.00016 0.00013 -0.00029 -0.00016 2.61492 R36 2.54313 -0.00007 -0.00014 0.00028 0.00014 2.54328 R37 2.56297 0.00051 0.00008 -0.00028 -0.00020 2.56277 R38 2.52970 0.00004 -0.00007 0.00019 0.00011 2.52981 R39 2.85505 0.00027 -0.00013 0.00040 0.00027 2.85531 R40 2.65511 0.00009 0.00028 -0.00030 -0.00002 2.65508 R41 2.55386 0.00027 -0.00000 -0.00017 -0.00017 2.55368 R42 2.60793 0.00004 -0.00005 -0.00008 -0.00013 2.60780 R43 2.80633 -0.00002 0.00008 -0.00027 -0.00019 2.80614 R44 2.87113 -0.00005 -0.00016 0.00030 0.00013 2.87126 R45 2.59697 -0.00003 0.00009 -0.00022 -0.00013 2.59684 R46 2.32616 0.00066 -0.00008 0.00040 0.00032 2.32648 R47 2.93759 0.00049 0.00023 -0.00113 -0.00091 2.93669 R48 2.92796 -0.00033 -0.00093 0.00137 0.00044 2.92840 R49 2.65294 -0.00037 0.00066 -0.00217 -0.00152 2.65143 R50 2.93690 -0.00027 0.00229 -0.00279 -0.00048 2.93642 R51 2.90226 -0.00334 -0.00042 -0.00112 -0.00153 2.90072 R52 2.66723 0.00023 -0.00052 0.00119 0.00068 2.66791 R53 2.90287 -0.00023 0.00004 0.00015 0.00020 2.90306 R54 2.70698 0.00034 0.00010 -0.00021 -0.00010 2.70687 R55 2.93492 0.00000 -0.00015 -0.00045 -0.00059 2.93432 R56 2.67428 -0.00105 0.00032 -0.00052 -0.00019 2.67409 R57 2.87282 -0.00028 0.00032 -0.00051 -0.00019 2.87264 R58 2.71358 -0.00055 -0.00035 0.00039 0.00004 2.71362 R59 2.84985 0.00023 -0.00054 0.00131 0.00077 2.85062 R60 2.69430 0.00038 0.00024 -0.00043 -0.00021 2.69409 R61 2.72115 -0.00029 -0.00030 -0.00009 -0.00039 2.72076 R62 2.67969 -0.00058 -0.00075 0.00268 0.00195 2.68164 R63 2.76167 -0.00032 0.00035 -0.00175 -0.00140 2.76026 R64 2.69279 0.00057 -0.00028 0.00093 0.00063 2.69342 R65 2.73767 -0.00013 0.00017 -0.00059 -0.00043 2.73724 R66 2.76111 -0.00283 -0.00036 -0.00200 -0.00236 2.75875 R67 3.02647 0.00013 -0.00007 -0.00015 -0.00022 3.02625 R68 1.83702 0.00009 0.00014 -0.00038 -0.00023 1.83679 R69 3.03658 -0.00032 -0.00039 -0.00027 -0.00066 3.03592 R70 1.83644 0.00026 0.00018 -0.00058 -0.00040 1.83604 R71 3.01462 -0.00096 -0.00054 0.00038 -0.00016 3.01445 R72 1.83742 0.00001 0.00014 -0.00040 -0.00026 1.83716 R73 3.03309 0.00037 0.00026 -0.00022 0.00003 3.03312 R74 1.83592 0.00011 0.00021 -0.00061 -0.00040 1.83552 R75 2.81209 0.00004 0.00010 0.00000 0.00010 2.81219 R76 2.79316 0.00155 -0.00001 0.00027 0.00026 2.79342 R77 2.78964 0.00009 0.00021 -0.00038 -0.00017 2.78947 R78 3.02662 -0.00036 0.00055 -0.00171 -0.00116 3.02546 R79 3.01819 -0.00037 -0.00025 -0.00004 -0.00029 3.01790 R80 3.00698 0.00065 0.00029 -0.00017 0.00012 3.00710 R81 3.08311 -0.00103 0.00203 -0.00213 -0.00010 3.08301 R82 3.11751 -0.00267 -0.00049 -0.00222 -0.00270 3.11480 A1 2.02241 -0.00007 -0.00007 0.00012 0.00003 2.02244 A2 2.01167 -0.00006 -0.00004 0.00005 -0.00001 2.01165 A3 2.24906 0.00014 0.00011 -0.00008 0.00002 2.24909 A4 2.18781 0.00024 0.00008 -0.00051 -0.00043 2.18737 A5 2.11230 -0.00039 -0.00052 0.00103 0.00050 2.11281 A6 1.98188 0.00015 0.00043 -0.00058 -0.00015 1.98173 A7 2.02201 -0.00010 -0.00003 0.00012 0.00008 2.02209 A8 1.94452 -0.00001 0.00016 -0.00035 -0.00020 1.94432 A9 2.31662 0.00010 -0.00015 0.00019 0.00003 2.31665 A10 2.21512 0.00024 -0.00004 0.00010 0.00005 2.21518 A11 1.82931 -0.00001 -0.00014 0.00033 0.00019 1.82950 A12 2.23864 -0.00022 0.00020 -0.00036 -0.00016 2.23848 A13 2.07459 -0.00001 -0.00000 -0.00005 -0.00005 2.07454 A14 2.13430 0.00003 0.00004 0.00003 0.00007 2.13437 A15 2.07407 -0.00001 -0.00000 0.00002 0.00003 2.07409 A16 2.06448 -0.00012 0.00011 -0.00036 -0.00024 2.06424 A17 2.06575 -0.00010 -0.00006 0.00013 0.00007 2.06582 A18 2.15281 0.00022 -0.00006 0.00025 0.00019 2.15300 A19 2.14526 0.00008 -0.00013 0.00004 -0.00009 2.14517 A20 2.00224 -0.00000 0.00014 -0.00012 0.00002 2.00226 A21 2.13553 -0.00008 -0.00001 0.00010 0.00008 2.13561 A22 2.07920 -0.00009 0.00048 -0.00110 -0.00061 2.07859 A23 2.03976 -0.00004 -0.00027 0.00050 0.00024 2.03999 A24 2.16420 0.00013 -0.00021 0.00060 0.00039 2.16459 A25 2.02648 -0.00010 0.00067 -0.00179 -0.00112 2.02536 A26 2.12150 0.00001 0.00018 -0.00011 0.00007 2.12157 A27 2.13515 0.00009 -0.00085 0.00190 0.00104 2.13619 A28 2.02019 -0.00056 -0.00012 0.00044 0.00032 2.02051 A29 2.15637 0.00051 0.00012 -0.00049 -0.00037 2.15600 A30 2.10662 0.00005 -0.00000 0.00005 0.00005 2.10667 A31 1.83162 -0.00004 0.00001 0.00004 0.00005 1.83167 A32 1.91241 0.00018 -0.00004 0.00022 0.00018 1.91259 A33 1.93304 -0.00004 -0.00016 0.00014 -0.00002 1.93302 A34 1.92424 0.00003 0.00024 -0.00067 -0.00042 1.92381 A35 1.93795 0.00005 -0.00010 0.00008 -0.00002 1.93793 A36 1.92273 -0.00017 0.00005 0.00018 0.00022 1.92295 A37 1.92280 0.00023 -0.00060 0.00337 0.00278 1.92557 A38 1.94219 0.00016 -0.00198 0.00476 0.00278 1.94497 A39 1.94372 -0.00012 0.00063 -0.00159 -0.00096 1.94275 A40 1.77416 -0.00024 0.00013 -0.00046 -0.00035 1.77381 A41 1.98107 0.00003 0.00159 -0.00490 -0.00330 1.97776 A42 1.89332 -0.00006 0.00007 -0.00090 -0.00081 1.89250 A43 1.90763 -0.00016 0.00058 0.00129 0.00187 1.90950 A44 1.93098 -0.00056 0.00219 -0.00501 -0.00284 1.92814 A45 1.85052 0.00208 -0.00126 0.00751 0.00628 1.85680 A46 1.77000 0.00120 0.00066 0.00070 0.00144 1.77144 A47 2.00140 -0.00116 0.00287 -0.00973 -0.00689 1.99451 A48 2.00330 -0.00151 -0.00471 0.00452 -0.00024 2.00306 A49 1.93040 -0.00006 -0.00098 0.00351 0.00253 1.93294 A50 1.92066 0.00010 0.00043 0.00002 0.00045 1.92111 A51 1.90480 -0.00013 0.00059 -0.00170 -0.00111 1.90369 A52 1.79062 -0.00015 0.00031 -0.00226 -0.00196 1.78866 A53 2.01071 0.00061 -0.00040 0.00118 0.00078 2.01150 A54 1.90300 -0.00038 0.00008 -0.00083 -0.00075 1.90225 A55 1.94081 0.00023 -0.00009 -0.00099 -0.00110 1.93970 A56 1.94107 0.00039 -0.00316 0.00551 0.00232 1.94339 A57 1.94830 -0.00009 -0.00005 -0.00054 -0.00057 1.94773 A58 1.80434 -0.00067 0.00061 -0.00027 0.00043 1.80478 A59 1.93593 0.00027 0.00240 -0.00382 -0.00143 1.93450 A60 1.88781 -0.00016 0.00028 0.00021 0.00048 1.88829 A61 1.88932 0.00018 -0.00035 0.00071 0.00036 1.88968 A62 1.93744 -0.00002 0.00180 -0.00260 -0.00081 1.93663 A63 1.91252 -0.00016 0.00029 0.00053 0.00083 1.91335 A64 1.95700 -0.00016 -0.00116 0.00100 -0.00015 1.95684 A65 1.87962 0.00018 0.00071 -0.00238 -0.00167 1.87795 A66 1.88687 -0.00002 -0.00130 0.00273 0.00144 1.88831 A67 1.89524 -0.00161 -0.00416 0.00233 -0.00182 1.89342 A68 1.89597 0.00123 -0.00033 0.00043 0.00012 1.89609 A69 1.92114 0.00057 -0.00011 0.00416 0.00403 1.92517 A70 1.99070 0.00034 0.00087 -0.00157 -0.00072 1.98999 A71 1.80906 0.00006 0.00292 -0.00241 0.00055 1.80961 A72 1.94977 -0.00067 0.00070 -0.00267 -0.00195 1.94782 A73 1.90852 -0.00001 0.00068 -0.00140 -0.00072 1.90780 A74 1.86799 0.00020 0.00033 -0.00010 0.00023 1.86822 A75 1.97102 0.00010 0.00031 0.00017 0.00049 1.97151 A76 2.02181 0.00014 0.00009 0.00092 0.00101 2.02282 A77 1.80606 0.00008 0.00119 -0.00287 -0.00167 1.80439 A78 1.89121 -0.00052 -0.00263 0.00332 0.00069 1.89190 A79 1.88351 -0.00028 -0.00027 -0.00190 -0.00217 1.88134 A80 1.93241 0.00015 -0.00059 0.00175 0.00118 1.93358 A81 1.90646 0.00001 0.00039 -0.00164 -0.00126 1.90519 A82 1.98519 -0.00001 -0.00118 0.00285 0.00165 1.98685 A83 1.86265 -0.00016 0.00060 -0.00123 -0.00058 1.86207 A84 1.89135 0.00029 0.00113 -0.00011 0.00101 1.89236 A85 1.90658 -0.00011 -0.00027 0.00023 -0.00004 1.90654 A86 1.94081 -0.00028 -0.00011 -0.00121 -0.00132 1.93949 A87 1.88785 0.00033 -0.00102 0.00153 0.00051 1.88836 A88 1.91626 0.00051 0.00039 0.00092 0.00131 1.91757 A89 1.91443 0.00015 0.00075 -0.00159 -0.00083 1.91360 A90 1.89760 -0.00060 0.00025 0.00009 0.00035 1.89795 A91 1.91506 -0.00039 0.00031 -0.00087 -0.00055 1.91450 A92 1.94138 -0.00129 -0.00068 0.00292 0.00223 1.94362 A93 1.86492 0.00230 0.00424 0.00058 0.00482 1.86974 A94 1.90189 0.00276 0.00223 -0.00297 -0.00073 1.90116 A95 1.92118 -0.00186 -0.00242 -0.00075 -0.00318 1.91801 A96 1.91932 -0.00161 -0.00376 0.00115 -0.00261 1.91671 A97 1.94058 -0.00020 -0.00003 -0.00002 -0.00004 1.94054 A98 2.06492 -0.00005 -0.00001 -0.00001 -0.00001 2.06491 A99 1.81740 -0.00005 -0.00034 0.00050 0.00016 1.81755 A100 1.85167 -0.00008 -0.00013 0.00010 -0.00005 1.85162 A101 2.22856 -0.00003 -0.00037 0.00070 0.00031 2.22887 A102 2.20277 0.00011 0.00052 -0.00061 -0.00011 2.20266 A103 2.05026 -0.00009 0.00008 0.00010 0.00018 2.05044 A104 2.10935 0.00036 0.00039 -0.00078 -0.00040 2.10896 A105 2.05809 -0.00019 -0.00064 0.00302 0.00237 2.06047 A106 2.07482 -0.00005 0.00009 0.00135 0.00142 2.07624 A107 2.05577 0.00001 0.00009 0.00139 0.00146 2.05723 A108 2.07736 -0.00002 0.00014 0.00139 0.00151 2.07887 A109 2.07304 0.00004 -0.00001 0.00013 0.00012 2.07317 A110 2.04722 -0.00006 0.00020 -0.00040 -0.00020 2.04702 A111 2.15532 -0.00002 -0.00017 0.00026 0.00009 2.15540 A112 1.95422 0.00004 0.00031 -0.00002 0.00029 1.95451 A113 1.94601 -0.00012 0.00061 -0.00146 -0.00085 1.94517 A114 1.98855 0.00001 0.00021 -0.00001 0.00020 1.98874 A115 1.91186 0.00031 -0.00036 0.00116 0.00079 1.91265 A116 1.91276 0.00013 0.00033 0.00078 0.00111 1.91386 A117 1.85857 -0.00007 -0.00025 0.00059 0.00038 1.85894 A118 1.86796 -0.00109 0.00124 -0.00789 -0.00666 1.86131 A119 1.90161 -0.00414 -0.00052 -0.00466 -0.00518 1.89643 A120 1.85490 -0.00035 0.00119 -0.00061 0.00058 1.85549 A121 2.12134 0.00153 0.00100 0.00475 0.00575 2.12710 A122 2.07472 0.00077 -0.00023 0.00128 0.00105 2.07577 A123 2.10853 -0.00075 0.00087 -0.00680 -0.00593 2.10260 A124 2.29724 -0.00475 0.00031 -0.00986 -0.00955 2.28770 A125 1.79553 -0.00022 -0.00052 0.00145 0.00092 1.79645 A126 2.02533 -0.00000 0.00054 -0.00158 -0.00103 2.02430 A127 1.78201 0.00037 0.00043 -0.00212 -0.00169 1.78032 A128 2.01598 0.00007 -0.00023 -0.00107 -0.00130 2.01467 A129 1.79742 0.00026 -0.00034 0.00120 0.00086 1.79828 A130 2.01375 -0.00040 0.00006 0.00222 0.00228 2.01603 A131 1.98581 0.00129 0.00054 0.00114 0.00168 1.98748 A132 1.79280 -0.00042 0.00043 -0.00045 -0.00002 1.79278 A133 1.82116 0.00051 0.00039 -0.00061 -0.00022 1.82094 A134 2.05030 0.00012 -0.00162 0.00284 0.00122 2.05152 A135 2.00379 -0.00090 0.00092 -0.00259 -0.00166 2.00213 A136 1.77963 -0.00068 -0.00063 -0.00060 -0.00123 1.77839 A137 2.03907 -0.00008 -0.00079 0.00078 -0.00001 2.03906 A138 1.77335 -0.00073 -0.00100 0.00620 0.00522 1.77857 A139 1.70968 0.00394 0.00074 0.00452 0.00528 1.71495 A140 2.06139 0.00107 -0.00015 0.00045 0.00029 2.06168 A141 1.98051 -0.00211 -0.00004 0.00041 0.00034 1.98085 A142 1.85562 -0.00162 0.00145 -0.01224 -0.01081 1.84481 D1 -3.14007 0.00043 0.00162 0.00652 0.00814 -3.13193 D2 0.01190 -0.00029 -0.00153 -0.00500 -0.00654 0.00536 D3 -3.13869 -0.00037 -0.00111 -0.00664 -0.00775 3.13675 D4 -0.00742 0.00034 0.00203 0.00483 0.00686 -0.00056 D5 -3.08781 -0.00003 -0.00230 0.00101 -0.00129 -3.08911 D6 0.00153 -0.00017 -0.00248 -0.00046 -0.00294 -0.00141 D7 3.09010 -0.00017 0.00059 -0.00486 -0.00427 3.08583 D8 -0.07153 0.00008 0.00150 0.00508 0.00658 -0.06495 D9 -0.00177 -0.00006 0.00074 -0.00341 -0.00267 -0.00443 D10 3.11980 0.00019 0.00165 0.00653 0.00818 3.12798 D11 -0.00630 0.00013 0.00008 0.00407 0.00415 -0.00215 D12 -3.13331 -0.00011 -0.00146 -0.00156 -0.00302 -3.13633 D13 3.12670 -0.00014 -0.00142 -0.00066 -0.00207 3.12463 D14 -0.00030 -0.00038 -0.00295 -0.00629 -0.00924 -0.00954 D15 0.01108 -0.00009 0.00035 -0.00422 -0.00387 0.00721 D16 -3.10685 -0.00026 -0.00187 -0.00454 -0.00641 -3.11325 D17 -3.11963 0.00025 0.00223 0.00178 0.00401 -3.11562 D18 0.04563 0.00008 0.00002 0.00146 0.00147 0.04711 D19 -0.00073 0.00034 0.00335 0.00425 0.00760 0.00687 D20 3.13034 0.00001 0.00153 -0.00154 -0.00002 3.13033 D21 -0.00439 0.00004 0.00042 0.00023 0.00065 -0.00373 D22 3.11925 0.00035 0.00231 0.00717 0.00948 3.12873 D23 0.00116 0.00026 0.00135 0.00562 0.00697 0.00813 D24 -3.12079 0.00002 0.00046 -0.00414 -0.00367 -3.12446 D25 -3.12558 0.00001 -0.00022 -0.00012 -0.00033 -3.12592 D26 0.03565 -0.00024 -0.00110 -0.00988 -0.01097 0.02468 D27 -0.00524 -0.00012 -0.00126 0.00039 -0.00087 -0.00611 D28 3.11351 0.00005 0.00088 0.00070 0.00157 3.11509 D29 -2.95694 0.00019 0.00041 -0.00338 -0.00298 -2.95992 D30 -0.22643 0.00002 0.00127 0.00768 0.00895 -0.21749 D31 0.20832 0.00002 -0.00181 -0.00370 -0.00552 0.20280 D32 2.93882 -0.00015 -0.00095 0.00736 0.00641 2.94523 D33 -0.00264 0.00001 -0.00021 0.00040 0.00019 -0.00245 D34 -3.12451 -0.00005 -0.00002 -0.00041 -0.00043 -3.12494 D35 3.12027 0.00004 -0.00049 0.00213 0.00164 3.12191 D36 -0.00160 -0.00002 -0.00030 0.00132 0.00102 -0.00058 D37 -0.89125 -0.00008 -0.00038 -0.00326 -0.00364 -0.89488 D38 1.11620 -0.00001 -0.00026 -0.00346 -0.00371 1.11248 D39 -3.02209 -0.00004 -0.00019 -0.00370 -0.00388 -3.02597 D40 2.26904 -0.00011 -0.00011 -0.00498 -0.00508 2.26395 D41 -2.00670 -0.00004 0.00002 -0.00518 -0.00516 -2.01186 D42 0.13819 -0.00007 0.00009 -0.00542 -0.00533 0.13286 D43 3.00714 0.00005 0.00053 0.00234 0.00287 3.01001 D44 0.25422 -0.00015 0.00117 -0.00501 -0.00384 0.25039 D45 -0.15268 0.00011 0.00035 0.00310 0.00344 -0.14924 D46 -2.90560 -0.00009 0.00098 -0.00425 -0.00327 -2.90886 D47 -0.02538 0.00012 0.00152 -0.00153 -0.00001 -0.02539 D48 3.12769 0.00013 0.00167 -0.00133 0.00034 3.12803 D49 3.12352 -0.00004 -0.00009 -0.00230 -0.00239 3.12112 D50 -0.00660 -0.00002 0.00005 -0.00209 -0.00204 -0.00864 D51 -2.97728 -0.00022 -0.00182 -0.00340 -0.00522 -2.98249 D52 -0.21273 0.00009 -0.00220 0.00289 0.00069 -0.21204 D53 0.15716 -0.00007 -0.00024 -0.00265 -0.00289 0.15427 D54 2.92171 0.00025 -0.00062 0.00363 0.00302 2.92472 D55 3.13129 0.00008 -0.00590 0.01199 0.00609 3.13738 D56 -0.01048 0.00038 -0.00395 0.01207 0.00812 -0.00236 D57 -0.02188 0.00007 -0.00604 0.01177 0.00573 -0.01614 D58 3.11954 0.00037 -0.00409 0.01184 0.00776 3.12730 D59 -2.25234 0.00002 0.00014 0.00526 0.00541 -2.24693 D60 2.00309 0.00006 0.00029 0.00508 0.00537 2.00846 D61 -0.13374 0.00010 0.00002 0.00576 0.00577 -0.12797 D62 0.90145 0.00003 0.00029 0.00551 0.00580 0.90725 D63 -1.12630 0.00007 0.00043 0.00533 0.00576 -1.12054 D64 3.02005 0.00012 0.00016 0.00600 0.00616 3.02621 D65 3.09426 0.00003 0.00042 0.00110 0.00152 3.09578 D66 0.08679 0.00034 0.00019 0.00120 0.00140 0.08819 D67 -0.04716 -0.00025 -0.00147 0.00103 -0.00045 -0.04761 D68 -3.05463 0.00005 -0.00170 0.00113 -0.00057 -3.05520 D69 -0.52657 -0.00016 0.00438 -0.01902 -0.01464 -0.54121 D70 -2.57449 -0.00017 0.00415 -0.01938 -0.01523 -2.58972 D71 1.64350 0.00008 0.00405 -0.01749 -0.01343 1.63007 D72 1.53408 -0.00001 0.00192 -0.01234 -0.01043 1.52365 D73 -0.51384 -0.00002 0.00169 -0.01271 -0.01102 -0.52486 D74 -2.57903 0.00024 0.00160 -0.01082 -0.00922 -2.58825 D75 -2.71980 -0.00021 0.00280 -0.01585 -0.01305 -2.73285 D76 1.51546 -0.00022 0.00257 -0.01621 -0.01364 1.50182 D77 -0.54973 0.00004 0.00248 -0.01432 -0.01184 -0.56157 D78 -1.98257 0.00035 -0.00025 0.01668 0.01643 -1.96615 D79 0.16052 0.00034 0.00102 0.01454 0.01556 0.17608 D80 2.23418 0.00034 -0.00080 0.01697 0.01617 2.25035 D81 2.25395 0.00015 0.00122 0.01097 0.01219 2.26615 D82 -1.88614 0.00014 0.00249 0.00884 0.01132 -1.87482 D83 0.18753 0.00014 0.00067 0.01126 0.01193 0.19946 D84 0.16152 0.00026 -0.00069 0.01716 0.01647 0.17799 D85 2.30461 0.00025 0.00058 0.01503 0.01560 2.32021 D86 -1.90491 0.00025 -0.00124 0.01745 0.01621 -1.88870 D87 -0.90018 0.00030 -0.00524 0.02100 0.01576 -0.88442 D88 1.28187 0.00053 -0.00428 0.02041 0.01613 1.29800 D89 -3.04335 0.00022 -0.00321 0.01667 0.01345 -3.02990 D90 0.40962 0.00067 -0.01612 0.01553 -0.00059 0.40903 D91 -1.67469 0.00049 -0.01270 0.00968 -0.00304 -1.67773 D92 2.58879 0.00092 -0.01446 0.01129 -0.00319 2.58560 D93 2.44904 0.00056 -0.01306 0.01071 -0.00234 2.44670 D94 0.36473 0.00038 -0.00964 0.00486 -0.00479 0.35994 D95 -1.65498 0.00080 -0.01140 0.00647 -0.00494 -1.65991 D96 -1.66498 -0.00112 -0.01682 0.01135 -0.00546 -1.67044 D97 2.53389 -0.00130 -0.01340 0.00549 -0.00791 2.52598 D98 0.51418 -0.00088 -0.01516 0.00710 -0.00806 0.50613 D99 -2.90089 0.00011 0.00957 0.00026 0.00985 -2.89104 D100 -0.78408 0.00074 0.00673 0.00146 0.00820 -0.77588 D101 1.33988 0.00015 0.01011 -0.00433 0.00576 1.34565 D102 1.35999 -0.00009 0.00765 0.00046 0.00812 1.36812 D103 -2.80638 0.00054 0.00480 0.00166 0.00647 -2.79991 D104 -0.68242 -0.00005 0.00819 -0.00413 0.00404 -0.67838 D105 -0.80788 0.00136 0.00628 0.00946 0.01575 -0.79212 D106 1.30894 0.00198 0.00343 0.01067 0.01410 1.32304 D107 -2.85029 0.00139 0.00681 0.00488 0.01167 -2.83862 D108 2.65637 -0.00017 0.00988 0.01593 0.02580 2.68217 D109 -1.52042 0.00039 0.01148 0.01694 0.02837 -1.49205 D110 0.51929 -0.00002 0.01094 0.01396 0.02496 0.54425 D111 2.80392 -0.00006 -0.00385 0.00827 0.00443 2.80835 D112 0.69220 -0.00041 -0.00487 0.00884 0.00397 0.69617 D113 -1.37464 0.00009 -0.00248 0.00621 0.00373 -1.37092 D114 -1.42442 -0.00017 -0.00462 0.01113 0.00651 -1.41791 D115 2.74704 -0.00052 -0.00565 0.01170 0.00606 2.75310 D116 0.68020 -0.00001 -0.00326 0.00907 0.00581 0.68601 D117 0.71525 0.00028 -0.00488 0.01086 0.00598 0.72123 D118 -1.39647 -0.00008 -0.00590 0.01143 0.00553 -1.39094 D119 2.81987 0.00043 -0.00351 0.00879 0.00528 2.82515 D120 1.14433 0.00061 0.00125 0.02165 0.02291 1.16724 D121 -1.03910 0.00034 0.00239 0.01745 0.01983 -1.01926 D122 -3.04039 0.00043 0.00218 0.02015 0.02234 -3.01806 D123 2.21472 -0.00016 0.00856 -0.00150 0.00704 2.22177 D124 0.06346 -0.00014 0.01031 -0.00428 0.00603 0.06949 D125 -2.02124 -0.00038 0.00920 -0.00501 0.00418 -2.01706 D126 -1.98433 -0.00010 0.00726 -0.00011 0.00714 -1.97719 D127 2.14759 -0.00007 0.00901 -0.00289 0.00612 2.15371 D128 0.06289 -0.00031 0.00790 -0.00362 0.00427 0.06716 D129 0.06934 -0.00019 0.01044 -0.00451 0.00593 0.07527 D130 -2.08192 -0.00017 0.01219 -0.00728 0.00491 -2.07701 D131 2.11656 -0.00041 0.01107 -0.00801 0.00307 2.11963 D132 1.23807 0.00054 -0.00153 -0.01501 -0.01655 1.22152 D133 -0.93686 0.00011 -0.00318 -0.01048 -0.01363 -0.95049 D134 -2.90414 0.00086 -0.00532 -0.00832 -0.01367 -2.91781 D135 0.91932 0.00030 -0.00362 0.04236 0.03874 0.95806 D136 3.03138 0.00032 -0.00377 0.04248 0.03871 3.07008 D137 -1.15734 0.00044 -0.00246 0.04115 0.03869 -1.11865 D138 -1.19631 0.00020 -0.00363 0.04260 0.03896 -1.15735 D139 0.91575 0.00022 -0.00378 0.04272 0.03893 0.95467 D140 3.01022 0.00034 -0.00247 0.04139 0.03891 3.04913 D141 3.01749 0.00009 -0.00300 0.04319 0.04019 3.05768 D142 -1.15364 0.00011 -0.00316 0.04330 0.04016 -1.11349 D143 0.94083 0.00023 -0.00185 0.04198 0.04014 0.98097 D144 -1.80200 -0.00038 -0.00305 -0.00545 -0.00850 -1.81050 D145 0.24945 -0.00014 -0.00290 -0.00567 -0.00857 0.24089 D146 2.36747 -0.00024 -0.00462 -0.00428 -0.00889 2.35858 D147 -2.89626 0.00077 0.01601 0.03432 0.05034 -2.84592 D148 1.27345 0.00025 0.01458 0.03551 0.05009 1.32354 D149 -0.83381 0.00180 0.01846 0.03758 0.05605 -0.77776 D150 1.27052 0.00172 0.02099 0.03207 0.05307 1.32359 D151 -0.84296 0.00121 0.01955 0.03326 0.05282 -0.79014 D152 -2.95022 0.00275 0.02344 0.03533 0.05878 -2.89144 D153 -0.77378 0.00188 0.01611 0.03812 0.05422 -0.71956 D154 -2.88726 0.00137 0.01467 0.03931 0.05397 -2.83329 D155 1.28867 0.00291 0.01856 0.04138 0.05992 1.34859 D156 -1.26463 0.00103 -0.00001 -0.00150 -0.00150 -1.26613 D157 0.75956 -0.00055 -0.00334 0.00179 -0.00150 0.75806 D158 2.91067 -0.00047 0.00001 -0.00312 -0.00309 2.90758 D159 2.89613 -0.00034 0.00851 -0.00727 0.00125 2.89738 D160 -0.26931 -0.00004 0.00959 0.00458 0.01416 -0.25515 D161 -1.25369 -0.00011 0.00971 -0.00854 0.00116 -1.25253 D162 1.86405 0.00019 0.01078 0.00330 0.01408 1.87813 D163 0.76559 -0.00028 0.00943 -0.00930 0.00013 0.76573 D164 -2.39985 0.00001 0.01051 0.00254 0.01305 -2.38680 D165 1.47612 0.00009 0.00552 -0.00572 -0.00020 1.47592 D166 -0.58552 0.00001 0.00382 -0.00239 0.00144 -0.58408 D167 -2.74085 0.00006 0.00439 -0.00355 0.00084 -2.74001 D168 1.63773 0.00016 -0.00188 -0.01331 -0.01519 1.62255 D169 -1.11350 -0.00007 -0.00140 -0.02005 -0.02146 -1.13495 D170 -2.52111 -0.00011 -0.00352 -0.01243 -0.01596 -2.53707 D171 1.01084 -0.00033 -0.00304 -0.01917 -0.02223 0.98861 D172 -0.45279 -0.00012 -0.00272 -0.01228 -0.01498 -0.46777 D173 3.07916 -0.00034 -0.00224 -0.01903 -0.02125 3.05791 D174 1.51984 0.00041 -0.00230 -0.00295 -0.00525 1.51458 D175 -0.51216 0.00082 -0.00251 0.00077 -0.00175 -0.51391 D176 -2.65664 0.00076 -0.00210 -0.00186 -0.00396 -2.66061 D177 1.74839 0.00102 -0.00481 0.01266 0.00786 1.75624 D178 -0.32962 0.00087 -0.00431 0.01239 0.00808 -0.32154 D179 -2.42523 0.00052 -0.00539 0.01216 0.00677 -2.41846 D180 -1.94013 0.00256 0.01718 0.02097 0.03816 -1.90197 D181 0.13836 0.00242 0.01869 0.01986 0.03857 0.17692 D182 2.23395 0.00365 0.01763 0.01644 0.03404 2.26799 D183 2.97577 -0.00031 -0.00060 -0.00056 -0.00116 2.97461 D184 0.75727 -0.00022 -0.00024 0.00073 0.00048 0.75775 D185 -1.44789 0.00001 -0.00099 0.00050 -0.00049 -1.44838 D186 -1.69279 0.00019 -0.00063 0.00020 -0.00043 -1.69322 D187 0.53164 0.00006 -0.00049 -0.00141 -0.00190 0.52974 D188 2.74267 -0.00022 -0.00083 0.00167 0.00084 2.74351 D189 3.12348 0.00022 -0.00070 0.00350 0.00281 3.12629 D190 0.88869 -0.00045 0.00068 -0.00047 0.00022 0.88891 D191 -0.96287 0.00027 0.00110 0.00051 0.00162 -0.96125 D192 0.01338 0.00042 0.00192 0.00753 0.00945 0.02283 D193 -2.25568 -0.00032 0.00348 0.00123 0.00471 -2.25097 D194 2.13272 0.00049 0.00199 0.01147 0.01345 2.14618 D195 -2.94479 -0.00069 -0.00907 -0.01103 -0.02010 -2.96489 D196 -1.08673 -0.00074 -0.00960 -0.00978 -0.01939 -1.10611 D197 1.12572 -0.00071 -0.01012 -0.00881 -0.01893 1.10679 D198 3.10878 0.00024 -0.00146 -0.00416 -0.00563 3.10316 D199 0.91526 -0.00119 -0.00145 -0.00713 -0.00859 0.90667 D200 -1.29108 0.00045 -0.00111 -0.00513 -0.00624 -1.29732 D201 2.71256 0.00219 -0.00203 -0.00999 -0.01201 2.70055 D202 0.45752 0.00217 -0.00003 -0.01666 -0.01669 0.44083 D203 -1.79093 0.00573 -0.00119 -0.00632 -0.00753 -1.79846 D204 -2.11856 0.00067 0.00599 0.00256 0.00856 -2.11000 D205 0.06692 0.00212 0.00757 0.00190 0.00947 0.07638 D206 2.30325 0.00119 0.00562 0.00342 0.00905 2.31230 D207 2.75529 0.00322 0.00576 -0.00445 0.00130 2.75659 D208 -1.36565 0.00459 0.00527 -0.00054 0.00472 -1.36094 D209 0.92914 0.00302 0.00626 -0.00989 -0.00360 0.92554 Item Value Threshold Converged? Maximum Force 0.005733 0.002500 NO RMS Force 0.000874 0.001667 YES Maximum Displacement 0.457348 0.010000 NO RMS Displacement 0.089126 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 6.414016 5.067260 -1.733390 2 1 0 1.675617 1.096739 0.063303 3 1 0 -9.190279 -1.649539 0.563260 4 1 0 -6.759954 -1.802715 0.403085 5 1 0 -6.356768 2.347813 0.025265 6 1 0 -10.135258 0.594102 -0.191444 7 1 0 -9.831707 0.710143 1.531657 8 1 0 4.594975 -2.491224 0.432914 9 1 0 -3.333506 -0.018745 2.429641 10 1 0 3.963864 -0.271702 1.050159 11 1 0 -4.608812 1.705248 1.465810 12 1 0 4.187005 -2.062904 -2.372871 13 1 0 -2.648919 -0.967783 -0.394781 14 1 0 5.129588 0.764335 -1.574192 15 1 0 -4.894325 0.289131 -1.102608 16 1 0 2.758286 -3.587379 -1.015579 17 1 0 2.130631 -2.191853 -0.096798 18 1 0 -3.353795 -2.702875 2.000165 19 1 0 -1.693442 -2.136391 1.665343 20 1 0 2.760424 7.186615 -0.235539 21 1 0 1.606033 5.965129 0.206781 22 1 0 -10.469366 4.298287 0.166572 23 1 0 -10.808995 2.622011 0.454367 24 1 0 6.714956 -2.118496 -0.216397 25 1 0 -1.272648 0.479860 0.605951 26 1 0 -2.714177 2.385189 0.206185 27 6 0 5.469712 4.703446 -1.334611 28 6 0 2.327393 1.940808 -0.117668 29 6 0 3.124458 3.896666 -0.362376 30 6 0 4.124755 3.032218 -0.814920 31 6 0 3.420335 5.273693 -0.439193 32 6 0 -8.601064 -0.739471 0.508100 33 6 0 -7.269883 -0.850327 0.419596 34 6 0 -7.016032 1.508423 0.220220 35 6 0 -8.347479 1.724077 0.303251 36 6 0 -8.790741 3.132791 0.147969 37 6 0 -9.322897 0.587031 0.556783 38 6 0 4.828681 -1.738885 -0.335781 39 6 0 -3.034238 0.167663 1.392387 40 6 0 4.721365 -0.307441 0.259582 41 6 0 -4.069024 1.110487 0.717949 42 6 0 3.741772 -1.700456 -1.439654 43 6 0 -3.188546 -1.107306 0.551639 44 6 0 4.261256 0.521346 -0.949311 45 6 0 -5.021398 0.130803 -0.019832 46 6 0 2.517726 -2.520989 -1.066499 47 6 0 -2.667925 -2.353093 1.224307 48 7 0 5.319713 3.374833 -1.309987 49 7 0 4.610704 5.655577 -0.937672 50 7 0 2.007124 3.197570 0.064222 51 7 0 3.599529 1.763326 -0.645137 52 7 0 -6.424015 0.270116 0.363324 53 7 0 2.556832 6.225500 -0.006073 54 7 0 -10.146089 3.344862 0.228236 55 8 0 7.871477 0.631582 2.288979 56 8 0 5.784836 -0.448699 3.169712 57 8 0 -0.769120 -1.925059 -3.023294 58 8 0 -1.707886 -5.648861 -0.487380 59 8 0 -8.017815 4.071744 -0.043381 60 8 0 7.326943 -1.828039 1.567129 61 8 0 -0.315014 -1.129304 -0.615180 62 8 0 -0.320437 -4.343239 1.319321 63 8 0 3.333259 -0.333091 -1.599311 64 8 0 -4.591985 -1.186669 0.313851 65 8 0 6.067544 -1.996882 -0.941810 66 8 0 -1.722525 0.687246 1.443541 67 8 0 -3.444905 1.932804 -0.249876 68 8 0 5.946855 0.239471 0.760459 69 8 0 1.504117 -2.334079 -2.084225 70 8 0 -2.541955 -3.428520 0.245120 71 8 0 -0.421589 -3.679050 -1.207407 72 15 0 6.786894 -0.485564 1.914528 73 15 0 -0.018219 -2.157222 -1.635184 74 15 0 -1.190383 -4.260459 0.129662 75 1 0 8.631463 0.618423 1.683169 76 1 0 5.999262 -1.141745 3.816005 77 1 0 -0.564220 -2.593008 -3.699308 78 1 0 -1.374675 -6.387508 0.048182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0739506 0.0255539 0.0207284 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7279.7514296751 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62087853 A.U. after 11 cycles Convg = 0.8784D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003327724 RMS 0.000562033 Step number 25 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.02D-01 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.03554 0.00239 0.00288 0.00420 0.00470 Eigenvalues --- 0.00597 0.00706 0.01057 0.01134 0.01256 Eigenvalues --- 0.01387 0.01690 0.01747 0.01841 0.01938 Eigenvalues --- 0.01988 0.02081 0.02154 0.02183 0.02195 Eigenvalues --- 0.02228 0.02277 0.02297 0.02321 0.02371 Eigenvalues --- 0.02375 0.02426 0.02574 0.02607 0.02719 Eigenvalues --- 0.02790 0.02842 0.02870 0.02987 0.03196 Eigenvalues --- 0.03213 0.03348 0.03477 0.03600 0.03717 Eigenvalues --- 0.03915 0.04241 0.04355 0.04465 0.04541 Eigenvalues --- 0.04766 0.04830 0.04948 0.04995 0.05074 Eigenvalues --- 0.05104 0.05266 0.05292 0.05390 0.05406 Eigenvalues --- 0.05458 0.05496 0.05520 0.05543 0.05608 Eigenvalues --- 0.05695 0.05700 0.05769 0.05813 0.05946 Eigenvalues --- 0.05980 0.06031 0.06264 0.06592 0.06697 Eigenvalues --- 0.07080 0.07124 0.07551 0.07668 0.08044 Eigenvalues --- 0.08452 0.08567 0.09955 0.10165 0.10316 Eigenvalues --- 0.11125 0.11663 0.11771 0.12885 0.13217 Eigenvalues --- 0.13782 0.13975 0.14220 0.14247 0.14570 Eigenvalues --- 0.14850 0.15137 0.15295 0.15391 0.15554 Eigenvalues --- 0.15810 0.15961 0.15975 0.15997 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16018 0.16027 0.16166 0.16308 Eigenvalues --- 0.16615 0.16911 0.17095 0.17418 0.17673 Eigenvalues --- 0.18686 0.19775 0.20117 0.20269 0.20974 Eigenvalues --- 0.21195 0.21581 0.21783 0.21878 0.21982 Eigenvalues --- 0.22141 0.22364 0.22749 0.22901 0.22951 Eigenvalues --- 0.23351 0.23541 0.23619 0.23660 0.24739 Eigenvalues --- 0.24799 0.24986 0.24989 0.24998 0.25009 Eigenvalues --- 0.25015 0.25133 0.25441 0.25536 0.25736 Eigenvalues --- 0.25975 0.27267 0.27779 0.28009 0.28108 Eigenvalues --- 0.28299 0.28454 0.33770 0.33930 0.33963 Eigenvalues --- 0.34061 0.34093 0.34100 0.34196 0.34234 Eigenvalues --- 0.34277 0.34295 0.34347 0.34376 0.34455 Eigenvalues --- 0.34482 0.34624 0.36786 0.36991 0.37714 Eigenvalues --- 0.38143 0.38767 0.39764 0.40068 0.40260 Eigenvalues --- 0.40791 0.41299 0.42057 0.43226 0.43868 Eigenvalues --- 0.44057 0.44605 0.48380 0.48438 0.48596 Eigenvalues --- 0.49351 0.49503 0.50306 0.50535 0.50963 Eigenvalues --- 0.51243 0.51478 0.51689 0.51852 0.52984 Eigenvalues --- 0.53219 0.53354 0.54973 0.55457 0.55689 Eigenvalues --- 0.56349 0.57379 0.57948 0.60845 0.61099 Eigenvalues --- 0.61136 0.61637 0.62023 0.63540 0.64613 Eigenvalues --- 0.65487 0.71556 0.76668 0.76812 0.76848 Eigenvalues --- 0.78041 0.86986 0.91622 0.94240 0.94557 Eigenvalues --- 0.95460 0.98535 0.99234 0.99448 0.99645 Eigenvalues --- 1.00343 1.00602 1.010661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.035536 Eigenvector: 1 R1 0.00503 R2 0.00291 R3 0.00453 R4 0.00789 R5 -0.00016 R6 -0.00009 R7 -0.00137 R8 -0.00252 R9 0.00648 R10 -0.00323 R11 -0.00790 R12 -0.00231 R13 0.00514 R14 -0.00224 R15 0.00234 R16 0.00229 R17 -0.00174 R18 0.00078 R19 0.00475 R20 0.00388 R21 0.00399 R22 0.00506 R23 0.00586 R24 0.00106 R25 0.01489 R26 -0.00242 R27 0.00105 R28 0.00100 R29 -0.00153 R30 0.00659 R31 -0.00511 R32 -0.00079 R33 0.00281 R34 -0.00319 R35 0.00556 R36 0.00023 R37 0.00436 R38 -0.00026 R39 0.00356 R40 -0.00167 R41 0.00505 R42 0.00212 R43 -0.00211 R44 0.00089 R45 -0.00129 R46 0.00460 R47 0.01458 R48 -0.00055 R49 -0.00172 R50 0.00979 R51 0.00827 R52 -0.01429 R53 -0.00633 R54 0.00065 R55 -0.01278 R56 -0.01460 R57 -0.00733 R58 -0.00163 R59 0.00306 R60 0.00202 R61 0.00485 R62 -0.01197 R63 -0.00617 R64 -0.01544 R65 -0.00315 R66 -0.00975 R67 -0.00421 R68 0.00030 R69 -0.00792 R70 0.00410 R71 -0.01163 R72 0.00062 R73 0.00070 R74 0.00261 R75 0.00030 R76 -0.00165 R77 0.00085 R78 -0.00337 R79 -0.00819 R80 0.00014 R81 0.00490 R82 -0.02289 A1 -0.00017 A2 0.00054 A3 -0.00020 A4 0.00077 A5 0.00345 A6 -0.00318 A7 -0.00257 A8 -0.00229 A9 0.00559 A10 0.00547 A11 0.00359 A12 -0.00936 A13 0.00118 A14 -0.00147 A15 -0.00006 A16 -0.00278 A17 -0.00386 A18 0.00655 A19 0.00693 A20 -0.00347 A21 -0.00355 A22 -0.00443 A23 0.00268 A24 0.00170 A25 -0.00708 A26 -0.00095 A27 0.00810 A28 -0.01005 A29 0.01173 A30 -0.00167 A31 -0.00125 A32 0.00186 A33 0.00234 A34 0.00050 A35 0.00044 A36 -0.00367 A37 0.00637 A38 0.01103 A39 -0.00949 A40 -0.01320 A41 0.00436 A42 0.00132 A43 0.00180 A44 -0.02456 A45 0.05255 A46 0.01584 A47 -0.05889 A48 0.00902 A49 -0.01765 A50 -0.00453 A51 -0.00884 A52 0.00890 A53 0.04901 A54 -0.02794 A55 0.01372 A56 -0.00224 A57 0.00653 A58 0.00641 A59 -0.00869 A60 -0.01683 A61 0.01915 A62 -0.02853 A63 -0.01531 A64 0.00652 A65 0.01270 A66 0.00596 A67 0.01475 A68 0.05026 A69 0.00061 A70 -0.01883 A71 -0.01602 A72 -0.03289 A73 0.00175 A74 -0.01308 A75 -0.01689 A76 -0.00921 A77 0.00474 A78 0.03260 A79 0.01528 A80 -0.00013 A81 0.01330 A82 -0.00395 A83 -0.01230 A84 -0.01173 A85 0.00199 A86 -0.00011 A87 0.01621 A88 0.00491 A89 -0.00043 A90 -0.02251 A91 -0.00063 A92 -0.03604 A93 -0.02521 A94 0.02453 A95 -0.00371 A96 0.04043 A97 -0.00273 A98 -0.00131 A99 0.00486 A100 -0.00238 A101 0.02171 A102 -0.01939 A103 0.00087 A104 -0.00463 A105 0.00532 A106 0.00487 A107 0.00408 A108 0.00108 A109 -0.00085 A110 -0.00331 A111 0.00299 A112 0.00059 A113 0.00236 A114 0.00599 A115 0.00201 A116 -0.00329 A117 0.02139 A118 -0.01819 A119 -0.05728 A120 -0.01247 A121 0.01737 A122 0.00118 A123 0.01888 A124 -0.04351 A125 -0.01088 A126 -0.00031 A127 0.01246 A128 0.01552 A129 0.00732 A130 -0.02276 A131 0.01697 A132 0.00212 A133 -0.01196 A134 0.02533 A135 -0.02574 A136 -0.01011 A137 -0.00088 A138 0.03656 A139 0.01909 A140 -0.02005 A141 0.01231 A142 -0.04254 D1 -0.02460 D2 0.02995 D3 0.02265 D4 -0.03162 D5 0.02547 D6 0.04752 D7 0.01230 D8 0.00543 D9 -0.00862 D10 -0.01548 D11 -0.01993 D12 0.02187 D13 0.02372 D14 0.06552 D15 0.01841 D16 0.03779 D17 -0.03681 D18 -0.01743 D19 -0.06991 D20 -0.01655 D21 -0.00240 D22 -0.05379 D23 -0.03416 D24 -0.02771 D25 0.00831 D26 0.01477 D27 0.00381 D28 -0.01492 D29 -0.03073 D30 -0.00268 D31 -0.01136 D32 0.01669 D33 -0.00202 D34 0.00412 D35 -0.00886 D36 -0.00272 D37 -0.00642 D38 -0.00658 D39 -0.00817 D40 0.00042 D41 0.00026 D42 -0.00133 D43 0.01141 D44 0.00571 D45 0.00584 D46 0.00014 D47 -0.00571 D48 -0.01252 D49 0.00774 D50 0.00093 D51 0.00849 D52 0.01183 D53 -0.00471 D54 -0.00136 D55 -0.04143 D56 -0.04524 D57 -0.03462 D58 -0.03843 D59 0.00125 D60 0.00109 D61 0.00269 D62 -0.00589 D63 -0.00605 D64 -0.00446 D65 -0.01234 D66 -0.00194 D67 -0.00864 D68 0.00176 D69 0.00103 D70 0.00932 D71 0.01273 D72 0.00947 D73 0.01775 D74 0.02117 D75 0.00526 D76 0.01355 D77 0.01697 D78 -0.01142 D79 -0.02984 D80 -0.01058 D81 -0.01636 D82 -0.03478 D83 -0.01552 D84 -0.01527 D85 -0.03368 D86 -0.01443 D87 -0.00691 D88 -0.00259 D89 -0.01549 D90 -0.04124 D91 -0.04908 D92 -0.02912 D93 -0.06052 D94 -0.06836 D95 -0.04840 D96 -0.07110 D97 -0.07893 D98 -0.05897 D99 0.05425 D100 0.11674 D101 0.05500 D102 0.05406 D103 0.11655 D104 0.05482 D105 0.11071 D106 0.17320 D107 0.11147 D108 0.29970 D109 0.30277 D110 0.28664 D111 0.02413 D112 0.04640 D113 0.00789 D114 0.00649 D115 0.02877 D116 -0.00974 D117 0.05487 D118 0.07715 D119 0.03864 D120 -0.01161 D121 -0.01780 D122 -0.03919 D123 0.03720 D124 0.02873 D125 0.05401 D126 0.05605 D127 0.04757 D128 0.07286 D129 0.04190 D130 0.03342 D131 0.05871 D132 -0.03248 D133 -0.04869 D134 -0.04257 D135 -0.07022 D136 -0.06452 D137 -0.07591 D138 -0.07915 D139 -0.07345 D140 -0.08484 D141 -0.10251 D142 -0.09681 D143 -0.10819 D144 -0.01567 D145 0.00606 D146 0.02462 D147 -0.13397 D148 -0.12653 D149 -0.16180 D150 -0.17675 D151 -0.16930 D152 -0.20457 D153 -0.12040 D154 -0.11295 D155 -0.14822 D156 -0.00854 D157 0.00031 D158 -0.05062 D159 0.05578 D160 0.04775 D161 0.04187 D162 0.03384 D163 0.06508 D164 0.05705 D165 0.00090 D166 0.00429 D167 -0.00407 D168 -0.01716 D169 -0.02194 D170 -0.00010 D171 -0.00487 D172 -0.02603 D173 -0.03081 D174 -0.03495 D175 -0.05302 D176 -0.03427 D177 -0.04692 D178 -0.05864 D179 -0.05064 D180 0.16208 D181 0.14451 D182 0.19764 D183 -0.00996 D184 -0.02127 D185 -0.00155 D186 -0.00148 D187 -0.00018 D188 -0.01372 D189 0.03142 D190 -0.01296 D191 0.00091 D192 0.03798 D193 0.03437 D194 0.06563 D195 -0.10215 D196 -0.10783 D197 -0.09701 D198 -0.03523 D199 -0.07567 D200 -0.05044 D201 -0.10200 D202 -0.11818 D203 -0.08106 D204 0.02905 D205 0.02530 D206 0.03364 D207 0.01457 D208 0.03119 D209 -0.02101 Cosine: 0.380 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.86599 -0.32029 0.22246 0.23184 Cosine: 0.777 > 0.710 Length: 0.644 GDIIS step was calculated using 4 of the last 25 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.13970362 RMS(Int)= 0.00155893 Iteration 2 RMS(Cart)= 0.00521332 RMS(Int)= 0.00004053 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00004049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05546 0.00030 0.00078 0.00017 0.00095 2.05641 R2 2.04406 0.00010 0.00056 0.00044 0.00100 2.04507 R3 2.05141 0.00032 0.00099 0.00029 0.00128 2.05269 R4 2.04173 0.00042 0.00114 0.00049 0.00163 2.04336 R5 2.05034 0.00015 0.00055 0.00005 0.00061 2.05095 R6 2.08712 -0.00001 0.00008 0.00008 0.00016 2.08728 R7 2.09105 0.00001 -0.00022 -0.00035 -0.00057 2.09048 R8 2.08001 -0.00004 -0.00019 0.00010 -0.00009 2.07992 R9 2.07027 0.00041 0.00066 0.00067 0.00133 2.07160 R10 2.07017 -0.00006 -0.00004 -0.00015 -0.00019 2.06998 R11 2.07389 -0.00006 -0.00025 0.00027 0.00002 2.07391 R12 2.07052 -0.00005 0.00010 -0.00072 -0.00062 2.06990 R13 2.07558 -0.00080 -0.00116 0.00124 0.00009 2.07567 R14 2.07313 -0.00010 0.00001 -0.00031 -0.00029 2.07284 R15 2.08181 0.00006 0.00028 0.00011 0.00039 2.08219 R16 2.06806 -0.00006 0.00020 -0.00024 -0.00004 2.06802 R17 2.06879 0.00002 0.00027 -0.00040 -0.00014 2.06866 R18 2.06553 -0.00005 -0.00010 -0.00027 -0.00037 2.06516 R19 2.06239 0.00028 0.00007 0.00052 0.00060 2.06299 R20 1.90651 0.00039 0.00064 0.00049 0.00113 1.90764 R21 1.90583 0.00040 0.00064 0.00051 0.00116 1.90699 R22 1.90603 0.00045 0.00088 0.00025 0.00113 1.90716 R23 1.90206 0.00054 0.00094 0.00025 0.00119 1.90324 R24 1.85170 0.00061 0.00072 0.00020 0.00092 1.85262 R25 1.83892 0.00124 0.00080 0.00227 0.00307 1.84199 R26 1.83858 0.00013 -0.00046 0.00117 0.00071 1.83929 R27 2.52709 -0.00002 -0.00005 0.00017 0.00011 2.52721 R28 2.53675 -0.00003 -0.00001 0.00001 -0.00000 2.53674 R29 2.47483 -0.00025 -0.00058 -0.00009 -0.00067 2.47416 R30 2.62397 0.00021 0.00048 0.00094 0.00142 2.62539 R31 2.64066 -0.00005 -0.00020 -0.00052 -0.00072 2.63994 R32 2.66555 0.00004 0.00014 -0.00036 -0.00023 2.66533 R33 2.61791 0.00023 0.00047 0.00050 0.00096 2.61887 R34 2.52856 -0.00024 -0.00023 -0.00044 -0.00068 2.52789 R35 2.61492 0.00027 0.00105 0.00029 0.00134 2.61625 R36 2.54328 -0.00010 -0.00027 0.00002 -0.00025 2.54302 R37 2.56277 0.00038 0.00063 0.00113 0.00176 2.56453 R38 2.52981 -0.00003 -0.00026 0.00001 -0.00025 2.52956 R39 2.85531 0.00017 0.00004 0.00020 0.00024 2.85556 R40 2.65508 0.00004 0.00023 -0.00026 -0.00003 2.65505 R41 2.55368 0.00046 0.00056 0.00029 0.00085 2.55453 R42 2.60780 -0.00001 0.00051 0.00033 0.00084 2.60864 R43 2.80614 0.00000 -0.00016 0.00047 0.00030 2.80645 R44 2.87126 -0.00011 0.00003 0.00031 0.00034 2.87160 R45 2.59684 -0.00001 -0.00004 0.00069 0.00065 2.59748 R46 2.32648 0.00048 0.00050 -0.00013 0.00038 2.32686 R47 2.93669 0.00057 0.00176 0.00089 0.00267 2.93936 R48 2.92840 -0.00041 -0.00172 -0.00043 -0.00224 2.92615 R49 2.65143 0.00080 0.00087 -0.00184 -0.00098 2.65045 R50 2.93642 0.00053 0.00379 0.00093 0.00477 2.94119 R51 2.90072 -0.00204 -0.00024 -0.00040 -0.00062 2.90010 R52 2.66791 -0.00057 -0.00189 0.00035 -0.00154 2.66637 R53 2.90306 -0.00025 -0.00046 -0.00056 -0.00092 2.90214 R54 2.70687 0.00048 0.00022 0.00079 0.00101 2.70788 R55 2.93432 -0.00025 -0.00093 -0.00027 -0.00120 2.93313 R56 2.67409 -0.00090 -0.00072 -0.00427 -0.00498 2.66911 R57 2.87264 -0.00076 -0.00050 0.00072 0.00022 2.87286 R58 2.71362 -0.00051 -0.00031 -0.00014 -0.00052 2.71310 R59 2.85062 -0.00002 -0.00098 0.00038 -0.00060 2.85002 R60 2.69409 0.00050 0.00137 -0.00238 -0.00104 2.69305 R61 2.72076 -0.00035 0.00087 0.00008 0.00095 2.72171 R62 2.68164 -0.00085 -0.00300 0.00066 -0.00229 2.67935 R63 2.76026 -0.00032 0.00133 -0.00098 0.00035 2.76061 R64 2.69342 0.00023 -0.00291 0.00062 -0.00233 2.69110 R65 2.73724 0.00028 -0.00017 0.00135 0.00118 2.73842 R66 2.75875 -0.00126 -0.00054 0.00003 -0.00051 2.75825 R67 3.02625 0.00017 -0.00024 -0.00071 -0.00096 3.02529 R68 1.83679 0.00017 0.00043 0.00017 0.00060 1.83739 R69 3.03592 -0.00015 -0.00056 -0.00215 -0.00271 3.03321 R70 1.83604 0.00049 0.00101 0.00030 0.00131 1.83735 R71 3.01445 -0.00085 -0.00148 -0.00279 -0.00427 3.01019 R72 1.83716 0.00014 0.00042 0.00034 0.00075 1.83791 R73 3.03312 -0.00000 0.00063 -0.00043 0.00020 3.03332 R74 1.83552 0.00032 0.00088 0.00042 0.00130 1.83682 R75 2.81219 0.00022 -0.00004 0.00070 0.00066 2.81285 R76 2.79342 0.00096 -0.00034 0.00153 0.00119 2.79460 R77 2.78947 0.00007 0.00052 0.00026 0.00078 2.79025 R78 3.02546 -0.00023 0.00117 0.00036 0.00154 3.02700 R79 3.01790 -0.00046 -0.00051 -0.00297 -0.00347 3.01443 R80 3.00710 0.00079 -0.00036 0.00044 0.00008 3.00718 R81 3.08301 -0.00054 0.00413 0.00226 0.00639 3.08940 R82 3.11480 -0.00113 -0.00102 -0.00160 -0.00262 3.11219 A1 2.02244 -0.00008 -0.00020 0.00000 -0.00016 2.02228 A2 2.01165 -0.00006 -0.00015 0.00026 0.00014 2.01180 A3 2.24909 0.00014 0.00024 -0.00025 0.00002 2.24910 A4 2.18737 0.00018 0.00062 -0.00116 -0.00054 2.18683 A5 2.11281 -0.00028 -0.00095 0.00173 0.00078 2.11359 A6 1.98173 0.00011 0.00045 -0.00059 -0.00011 1.98162 A7 2.02209 -0.00014 -0.00048 0.00010 -0.00036 2.02172 A8 1.94432 0.00005 0.00011 -0.00041 -0.00026 1.94406 A9 2.31665 0.00008 0.00034 0.00034 0.00070 2.31735 A10 2.21518 0.00025 0.00056 0.00016 0.00072 2.21590 A11 1.82950 -0.00004 -0.00004 0.00050 0.00049 1.82999 A12 2.23848 -0.00020 -0.00060 -0.00067 -0.00126 2.23722 A13 2.07454 0.00002 0.00025 -0.00005 0.00020 2.07474 A14 2.13437 -0.00000 -0.00022 0.00005 -0.00018 2.13419 A15 2.07409 -0.00002 -0.00002 -0.00006 -0.00008 2.07402 A16 2.06424 -0.00010 -0.00006 -0.00022 -0.00027 2.06397 A17 2.06582 -0.00013 -0.00045 -0.00020 -0.00064 2.06518 A18 2.15300 0.00023 0.00048 0.00043 0.00091 2.15391 A19 2.14517 0.00009 0.00091 0.00009 0.00101 2.14619 A20 2.00226 -0.00005 -0.00067 -0.00005 -0.00071 2.00155 A21 2.13561 -0.00004 -0.00027 -0.00004 -0.00032 2.13529 A22 2.07859 -0.00002 0.00047 0.00013 0.00060 2.07919 A23 2.03999 0.00003 -0.00018 0.00009 -0.00008 2.03991 A24 2.16459 -0.00000 -0.00030 -0.00021 -0.00051 2.16408 A25 2.02536 0.00017 0.00037 -0.00027 0.00010 2.02546 A26 2.12157 0.00006 0.00009 0.00031 0.00040 2.12197 A27 2.13619 -0.00023 -0.00046 -0.00004 -0.00050 2.13569 A28 2.02051 -0.00073 -0.00112 -0.00059 -0.00172 2.01879 A29 2.15600 0.00068 0.00129 0.00072 0.00201 2.15801 A30 2.10667 0.00005 -0.00017 -0.00013 -0.00030 2.10637 A31 1.83167 -0.00005 -0.00034 0.00025 -0.00009 1.83158 A32 1.91259 0.00019 -0.00021 -0.00062 -0.00083 1.91176 A33 1.93302 -0.00004 0.00023 0.00068 0.00092 1.93394 A34 1.92381 0.00004 0.00094 0.00002 0.00096 1.92478 A35 1.93793 0.00007 -0.00027 -0.00061 -0.00088 1.93705 A36 1.92295 -0.00018 -0.00034 0.00027 -0.00007 1.92288 A37 1.92557 0.00012 -0.00111 0.00296 0.00193 1.92750 A38 1.94497 0.00016 -0.00233 0.00161 -0.00062 1.94435 A39 1.94275 -0.00004 -0.00078 0.00008 -0.00075 1.94200 A40 1.77381 -0.00029 -0.00054 -0.00499 -0.00572 1.76809 A41 1.97776 0.00023 0.00445 -0.00049 0.00400 1.98177 A42 1.89250 -0.00020 0.00023 0.00047 0.00075 1.89325 A43 1.90950 -0.00018 0.00012 -0.00081 -0.00073 1.90877 A44 1.92814 -0.00010 0.00270 0.00095 0.00362 1.93177 A45 1.85680 0.00103 0.00159 0.00693 0.00859 1.86539 A46 1.77144 0.00057 0.00119 -0.00122 0.00014 1.77157 A47 1.99451 -0.00000 0.00304 -0.00648 -0.00353 1.99098 A48 2.00306 -0.00136 -0.00841 0.00018 -0.00833 1.99474 A49 1.93294 -0.00003 -0.00504 0.00017 -0.00485 1.92809 A50 1.92111 0.00007 0.00022 0.00218 0.00238 1.92349 A51 1.90369 -0.00020 0.00076 -0.00188 -0.00116 1.90253 A52 1.78866 -0.00027 0.00188 -0.00291 -0.00110 1.78756 A53 2.01150 0.00067 0.00436 0.00675 0.01110 2.02260 A54 1.90225 -0.00025 -0.00222 -0.00445 -0.00655 1.89570 A55 1.93970 0.00011 0.00111 -0.00043 0.00062 1.94032 A56 1.94339 0.00025 -0.00511 -0.00104 -0.00619 1.93720 A57 1.94773 -0.00003 0.00108 0.00209 0.00324 1.95098 A58 1.80478 -0.00030 0.00220 -0.00017 0.00221 1.80698 A59 1.93450 0.00044 0.00288 -0.00096 0.00188 1.93638 A60 1.88829 -0.00050 -0.00232 0.00031 -0.00204 1.88625 A61 1.88968 0.00014 0.00140 0.00365 0.00506 1.89474 A62 1.93663 -0.00017 -0.00030 -0.00061 -0.00095 1.93568 A63 1.91335 -0.00016 -0.00024 -0.00137 -0.00154 1.91181 A64 1.95684 0.00014 -0.00066 -0.00205 -0.00258 1.95427 A65 1.87795 0.00031 0.00222 0.00054 0.00251 1.88046 A66 1.88831 -0.00024 -0.00238 -0.00018 -0.00246 1.88585 A67 1.89342 -0.00089 -0.00715 -0.00243 -0.00957 1.88385 A68 1.89609 0.00063 0.00247 0.00221 0.00472 1.90081 A69 1.92517 0.00019 -0.00073 -0.00124 -0.00200 1.92317 A70 1.98999 0.00002 -0.00077 0.00033 -0.00050 1.98949 A71 1.80961 -0.00004 0.00467 -0.00028 0.00449 1.81410 A72 1.94782 0.00003 0.00116 0.00110 0.00224 1.95006 A73 1.90780 0.00005 0.00114 -0.00117 -0.00002 1.90778 A74 1.86822 0.00018 -0.00076 -0.00246 -0.00323 1.86499 A75 1.97151 -0.00002 -0.00090 -0.00242 -0.00327 1.96824 A76 2.02282 -0.00002 -0.00127 0.00102 -0.00021 2.02261 A77 1.80439 0.00030 0.00278 0.00096 0.00366 1.80804 A78 1.89190 -0.00049 -0.00103 0.00412 0.00310 1.89500 A79 1.88134 -0.00003 0.00198 0.00031 0.00230 1.88363 A80 1.93358 0.00004 -0.00149 0.00072 -0.00076 1.93282 A81 1.90519 0.00003 0.00192 -0.00038 0.00150 1.90669 A82 1.98685 -0.00005 -0.00252 0.00124 -0.00132 1.98553 A83 1.86207 -0.00017 0.00018 -0.00070 -0.00042 1.86165 A84 1.89236 0.00017 0.00013 -0.00128 -0.00117 1.89119 A85 1.90654 -0.00006 -0.00026 -0.00024 -0.00050 1.90604 A86 1.93949 -0.00004 0.00052 0.00281 0.00333 1.94282 A87 1.88836 0.00024 0.00066 -0.00106 -0.00040 1.88796 A88 1.91757 0.00029 0.00022 -0.00101 -0.00079 1.91679 A89 1.91360 0.00033 0.00036 0.00042 0.00078 1.91438 A90 1.89795 -0.00075 -0.00150 -0.00093 -0.00243 1.89552 A91 1.91450 -0.00016 0.00102 -0.00132 -0.00031 1.91420 A92 1.94362 -0.00098 -0.00160 0.00174 0.00013 1.94375 A93 1.86974 0.00174 0.00540 -0.00087 0.00453 1.87427 A94 1.90116 0.00182 0.00315 -0.00122 0.00193 1.90310 A95 1.91801 -0.00127 -0.00622 -0.00090 -0.00712 1.91088 A96 1.91671 -0.00120 -0.00189 0.00256 0.00066 1.91738 A97 1.94054 -0.00020 -0.00043 0.00003 -0.00041 1.94014 A98 2.06491 -0.00007 -0.00022 0.00001 -0.00022 2.06469 A99 1.81755 -0.00002 -0.00013 0.00066 0.00055 1.81811 A100 1.85162 -0.00010 -0.00053 -0.00012 -0.00064 1.85097 A101 2.22887 0.00031 0.00110 0.00216 0.00324 2.23211 A102 2.20266 -0.00021 -0.00062 -0.00192 -0.00256 2.20010 A103 2.05044 -0.00004 0.00003 0.00086 0.00089 2.05133 A104 2.10896 0.00014 0.00015 -0.00042 -0.00025 2.10871 A105 2.06047 -0.00004 -0.00138 0.00161 0.00024 2.06070 A106 2.07624 -0.00002 0.00025 -0.00244 -0.00225 2.07399 A107 2.05723 0.00002 0.00005 -0.00213 -0.00214 2.05510 A108 2.07887 -0.00006 -0.00029 -0.00222 -0.00256 2.07631 A109 2.07317 0.00004 -0.00025 -0.00055 -0.00085 2.07232 A110 2.04702 -0.00001 -0.00002 -0.00120 -0.00126 2.04575 A111 2.15540 -0.00006 0.00035 -0.00039 -0.00008 2.15532 A112 1.95451 -0.00004 0.00100 0.00006 0.00106 1.95557 A113 1.94517 -0.00001 0.00126 0.00109 0.00236 1.94752 A114 1.98874 -0.00001 0.00033 0.00280 0.00314 1.99188 A115 1.91265 0.00019 -0.00146 0.00094 -0.00052 1.91213 A116 1.91386 -0.00004 0.00055 0.00375 0.00394 1.91780 A117 1.85894 0.00020 0.00083 0.00069 0.00158 1.86053 A118 1.86131 0.00041 -0.00027 -0.00360 -0.00387 1.85743 A119 1.89643 -0.00274 -0.00148 0.00113 -0.00035 1.89608 A120 1.85549 -0.00053 0.00126 -0.00588 -0.00462 1.85087 A121 2.12710 0.00109 -0.00068 0.00724 0.00656 2.13366 A122 2.07577 0.00041 -0.00164 -0.00074 -0.00238 2.07339 A123 2.10260 0.00001 -0.00031 -0.00399 -0.00430 2.09830 A124 2.28770 -0.00198 -0.00482 0.00279 -0.00202 2.28567 A125 1.79645 -0.00037 -0.00299 -0.00001 -0.00300 1.79344 A126 2.02430 0.00009 0.00077 -0.00025 0.00051 2.02481 A127 1.78032 0.00055 0.00293 -0.00092 0.00200 1.78232 A128 2.01467 0.00008 0.00295 0.00057 0.00351 2.01818 A129 1.79828 0.00014 0.00073 0.00100 0.00172 1.80000 A130 2.01603 -0.00043 -0.00426 -0.00038 -0.00464 2.01139 A131 1.98748 0.00060 0.00138 -0.00095 0.00043 1.98792 A132 1.79278 -0.00011 0.00042 0.00381 0.00423 1.79700 A133 1.82094 0.00031 -0.00064 -0.00168 -0.00232 1.81862 A134 2.05152 -0.00006 0.00016 0.00063 0.00079 2.05231 A135 2.00213 -0.00030 -0.00027 -0.00270 -0.00297 1.99915 A136 1.77839 -0.00047 -0.00131 0.00137 0.00006 1.77845 A137 2.03906 -0.00011 -0.00037 0.00107 0.00071 2.03977 A138 1.77857 -0.00062 0.00225 0.00297 0.00522 1.78380 A139 1.71495 0.00193 0.00302 0.00191 0.00493 1.71988 A140 2.06168 0.00063 -0.00230 -0.00114 -0.00344 2.05824 A141 1.98085 -0.00128 0.00018 -0.00004 0.00015 1.98101 A142 1.84481 -0.00031 -0.00200 -0.00449 -0.00648 1.83833 D1 -3.13193 -0.00005 -0.00212 -0.00159 -0.00371 -3.13563 D2 0.00536 0.00007 0.00198 0.00316 0.00514 0.01049 D3 3.13675 0.00008 0.00242 0.00253 0.00495 -3.14148 D4 -0.00056 -0.00004 -0.00166 -0.00219 -0.00385 -0.00440 D5 -3.08911 -0.00004 -0.00022 0.00501 0.00481 -3.08430 D6 -0.00141 -0.00001 0.00301 0.00467 0.00768 0.00627 D7 3.08583 0.00003 0.00229 -0.00276 -0.00048 3.08535 D8 -0.06495 0.00019 0.00013 0.01113 0.01130 -0.05365 D9 -0.00443 -0.00001 -0.00083 -0.00234 -0.00317 -0.00760 D10 3.12798 0.00015 -0.00298 0.01155 0.00861 3.13658 D11 -0.00215 -0.00000 -0.00273 0.00017 -0.00255 -0.00470 D12 -3.13633 0.00000 0.00007 0.00261 0.00267 -3.13366 D13 3.12463 -0.00003 0.00089 0.00158 0.00249 3.12712 D14 -0.00954 -0.00003 0.00369 0.00402 0.00771 -0.00183 D15 0.00721 0.00004 0.00295 0.00103 0.00398 0.01118 D16 -3.11325 -0.00003 0.00228 0.00442 0.00670 -3.10655 D17 -3.11562 0.00008 -0.00166 -0.00074 -0.00241 -3.11803 D18 0.04711 0.00001 -0.00233 0.00265 0.00032 0.04742 D19 0.00687 0.00003 -0.00415 -0.00534 -0.00948 -0.00261 D20 3.13033 -0.00002 0.00031 -0.00362 -0.00332 3.12701 D21 -0.00373 -0.00005 0.00039 -0.00204 -0.00166 -0.00540 D22 3.12873 -0.00005 -0.00303 -0.00504 -0.00807 3.12066 D23 0.00813 0.00002 -0.00174 -0.00109 -0.00283 0.00529 D24 -3.12446 -0.00013 0.00032 -0.01473 -0.01436 -3.13883 D25 -3.12592 0.00002 0.00107 0.00139 0.00246 -3.12345 D26 0.02468 -0.00013 0.00314 -0.01226 -0.00907 0.01561 D27 -0.00611 -0.00002 -0.00107 -0.00017 -0.00124 -0.00735 D28 3.11509 0.00005 -0.00043 -0.00345 -0.00387 3.11122 D29 -2.95992 0.00012 -0.00117 0.00665 0.00547 -2.95445 D30 -0.21749 -0.00006 -0.00109 -0.01214 -0.01322 -0.23070 D31 0.20280 0.00005 -0.00184 0.01004 0.00819 0.21099 D32 2.94523 -0.00013 -0.00176 -0.00875 -0.01050 2.93474 D33 -0.00245 -0.00001 -0.00063 -0.00010 -0.00074 -0.00318 D34 -3.12494 -0.00004 0.00072 0.00003 0.00075 -3.12419 D35 3.12191 0.00000 -0.00211 0.00121 -0.00090 3.12102 D36 -0.00058 -0.00002 -0.00076 0.00135 0.00059 0.00002 D37 -0.89488 -0.00009 0.00025 -0.00508 -0.00483 -0.89972 D38 1.11248 -0.00003 0.00025 -0.00513 -0.00488 1.10760 D39 -3.02597 -0.00004 0.00031 -0.00570 -0.00538 -3.03136 D40 2.26395 -0.00011 0.00172 -0.00640 -0.00468 2.25928 D41 -2.01186 -0.00004 0.00172 -0.00645 -0.00472 -2.01659 D42 0.13286 -0.00006 0.00179 -0.00701 -0.00523 0.12764 D43 3.01001 0.00007 0.00067 0.00560 0.00628 3.01629 D44 0.25039 -0.00010 0.00436 -0.00068 0.00367 0.25406 D45 -0.14924 0.00009 -0.00056 0.00547 0.00492 -0.14431 D46 -2.90886 -0.00008 0.00313 -0.00080 0.00232 -2.90654 D47 -0.02539 0.00006 0.00095 0.00181 0.00275 -0.02264 D48 3.12803 0.00005 0.00067 0.00225 0.00291 3.13094 D49 3.12112 0.00001 0.00097 -0.00082 0.00015 3.12127 D50 -0.00864 0.00000 0.00070 -0.00038 0.00031 -0.00833 D51 -2.98249 -0.00013 0.00059 -0.00855 -0.00796 -2.99045 D52 -0.21204 0.00008 -0.00264 -0.00290 -0.00554 -0.21758 D53 0.15427 -0.00008 0.00057 -0.00597 -0.00541 0.14887 D54 2.92472 0.00013 -0.00266 -0.00032 -0.00299 2.92174 D55 3.13738 0.00006 -0.01383 -0.01111 -0.02494 3.11244 D56 -0.00236 0.00024 -0.01211 -0.00969 -0.02180 -0.02415 D57 -0.01614 0.00007 -0.01355 -0.01155 -0.02510 -0.04124 D58 3.12730 0.00025 -0.01182 -0.01013 -0.02195 3.10535 D59 -2.24693 -0.00000 -0.00137 0.00668 0.00530 -2.24163 D60 2.00846 0.00005 -0.00093 0.00633 0.00540 2.01386 D61 -0.12797 0.00008 -0.00170 0.00652 0.00482 -0.12315 D62 0.90725 -0.00001 -0.00167 0.00714 0.00547 0.91272 D63 -1.12054 0.00004 -0.00123 0.00679 0.00556 -1.11498 D64 3.02621 0.00007 -0.00200 0.00699 0.00498 3.03119 D65 3.09578 -0.00003 -0.00050 -0.00807 -0.00857 3.08721 D66 0.08819 0.00027 -0.00126 0.01078 0.00952 0.09771 D67 -0.04761 -0.00021 -0.00217 -0.00945 -0.01161 -0.05922 D68 -3.05520 0.00009 -0.00292 0.00940 0.00648 -3.04872 D69 -0.54121 -0.00010 0.00963 -0.02816 -0.01852 -0.55973 D70 -2.58972 -0.00003 0.01062 -0.02919 -0.01853 -2.60825 D71 1.63007 0.00011 0.00980 -0.02529 -0.01544 1.61463 D72 1.52365 -0.00002 0.00621 -0.02768 -0.02144 1.50221 D73 -0.52486 0.00005 0.00720 -0.02871 -0.02145 -0.54631 D74 -2.58825 0.00020 0.00638 -0.02480 -0.01836 -2.60661 D75 -2.73285 -0.00032 0.00815 -0.03025 -0.02213 -2.75499 D76 1.50182 -0.00025 0.00914 -0.03127 -0.02214 1.47968 D77 -0.56157 -0.00010 0.00832 -0.02737 -0.01905 -0.58062 D78 -1.96615 0.00026 -0.00364 0.04516 0.04147 -1.92468 D79 0.17608 0.00022 -0.00347 0.04559 0.04210 0.21817 D80 2.25035 0.00020 -0.00536 0.04452 0.03917 2.28952 D81 2.26615 0.00021 -0.00107 0.04376 0.04264 2.30879 D82 -1.87482 0.00017 -0.00091 0.04419 0.04327 -1.83155 D83 0.19946 0.00015 -0.00279 0.04312 0.04034 0.23980 D84 0.17799 0.00018 -0.00597 0.04662 0.04064 0.21863 D85 2.32021 0.00014 -0.00580 0.04705 0.04126 2.36147 D86 -1.88870 0.00012 -0.00768 0.04598 0.03833 -1.85037 D87 -0.88442 0.00015 -0.01466 0.00665 -0.00800 -0.89241 D88 1.29800 0.00046 -0.01329 0.01030 -0.00289 1.29511 D89 -3.02990 0.00011 -0.01139 0.00426 -0.00724 -3.03714 D90 0.40903 0.00035 -0.02870 0.00246 -0.02625 0.38278 D91 -1.67773 0.00017 -0.02450 0.00399 -0.02053 -1.69826 D92 2.58560 0.00071 -0.02431 0.00415 -0.02019 2.56541 D93 2.44670 0.00045 -0.02499 0.00261 -0.02236 2.42434 D94 0.35994 0.00027 -0.02079 0.00414 -0.01664 0.34331 D95 -1.65991 0.00081 -0.02060 0.00430 -0.01630 -1.67621 D96 -1.67044 -0.00084 -0.03285 -0.00157 -0.03438 -1.70483 D97 2.52598 -0.00101 -0.02864 -0.00004 -0.02866 2.49732 D98 0.50613 -0.00047 -0.02845 0.00012 -0.02832 0.47780 D99 -2.89104 -0.00004 0.01821 -0.00718 0.01107 -2.87997 D100 -0.77588 0.00013 0.01575 -0.00589 0.00988 -0.76600 D101 1.34565 0.00016 0.01994 -0.00454 0.01539 1.36104 D102 1.36812 -0.00008 0.01634 -0.00602 0.01035 1.37847 D103 -2.79991 0.00009 0.01388 -0.00472 0.00916 -2.79075 D104 -0.67838 0.00011 0.01806 -0.00338 0.01467 -0.66371 D105 -0.79212 0.00028 0.01641 0.00270 0.01914 -0.77299 D106 1.32304 0.00045 0.01395 0.00400 0.01794 1.34098 D107 -2.83862 0.00047 0.01814 0.00535 0.02346 -2.81516 D108 2.68217 -0.00094 0.03017 -0.06655 -0.03639 2.64578 D109 -1.49205 -0.00045 0.03333 -0.06667 -0.03346 -1.52551 D110 0.54425 -0.00069 0.03091 -0.07296 -0.04192 0.50232 D111 2.80835 -0.00001 -0.00480 0.00848 0.00371 2.81206 D112 0.69617 -0.00026 -0.00380 0.01191 0.00811 0.70429 D113 -1.37092 0.00015 -0.00374 0.00563 0.00190 -1.36902 D114 -1.41791 -0.00015 -0.00953 0.00811 -0.00141 -1.41932 D115 2.75310 -0.00041 -0.00853 0.01153 0.00300 2.75609 D116 0.68601 0.00001 -0.00847 0.00525 -0.00322 0.68278 D117 0.72123 0.00035 -0.00451 0.01221 0.00772 0.72896 D118 -1.39094 0.00010 -0.00351 0.01563 0.01213 -1.37882 D119 2.82515 0.00052 -0.00345 0.00935 0.00591 2.83106 D120 1.16724 0.00037 -0.00698 0.03406 0.02708 1.19431 D121 -1.01926 0.00007 -0.00414 0.03026 0.02610 -0.99317 D122 -3.01806 0.00018 -0.00758 0.03291 0.02536 -2.99270 D123 2.22177 -0.00028 0.01414 -0.00236 0.01174 2.23351 D124 0.06949 -0.00028 0.01629 -0.00435 0.01191 0.08139 D125 -2.01706 -0.00034 0.01748 -0.00302 0.01443 -2.00263 D126 -1.97719 -0.00020 0.01420 -0.00348 0.01070 -1.96650 D127 2.15371 -0.00019 0.01635 -0.00547 0.01086 2.16457 D128 0.06716 -0.00026 0.01754 -0.00413 0.01339 0.08055 D129 0.07527 -0.00007 0.01754 -0.00452 0.01303 0.08831 D130 -2.07701 -0.00006 0.01969 -0.00651 0.01320 -2.06381 D131 2.11963 -0.00013 0.02089 -0.00518 0.01572 2.13535 D132 1.22152 0.00068 0.00005 0.09346 0.09349 1.31501 D133 -0.95049 0.00023 -0.00439 0.09320 0.08889 -0.86160 D134 -2.91781 0.00063 -0.00722 0.09372 0.08643 -2.83138 D135 0.95806 0.00020 -0.01494 -0.01269 -0.02763 0.93043 D136 3.07008 0.00029 -0.01478 -0.01183 -0.02661 3.04347 D137 -1.11865 0.00041 -0.01511 -0.01249 -0.02761 -1.14626 D138 -1.15735 0.00006 -0.01606 -0.01552 -0.03166 -1.18901 D139 0.95467 0.00014 -0.01589 -0.01466 -0.03064 0.92403 D140 3.04913 0.00026 -0.01623 -0.01532 -0.03164 3.01749 D141 3.05768 -0.00025 -0.01689 -0.01485 -0.03166 3.02602 D142 -1.11349 -0.00016 -0.01673 -0.01400 -0.03064 -1.14412 D143 0.98097 -0.00005 -0.01706 -0.01466 -0.03163 0.94934 D144 -1.81050 -0.00045 -0.00576 -0.04697 -0.05273 -1.86323 D145 0.24089 -0.00019 -0.00294 -0.04305 -0.04611 0.19478 D146 2.35858 0.00001 -0.00382 -0.04529 -0.04915 2.30943 D147 -2.84592 0.00063 0.02269 -0.00653 0.01617 -2.82974 D148 1.32354 0.00025 0.02036 -0.00518 0.01519 1.33873 D149 -0.77776 0.00141 0.02719 -0.00489 0.02231 -0.75545 D150 1.32359 0.00130 0.03057 -0.00525 0.02534 1.34893 D151 -0.79014 0.00092 0.02823 -0.00390 0.02435 -0.76578 D152 -2.89144 0.00208 0.03507 -0.00361 0.03148 -2.85997 D153 -0.71956 0.00131 0.02423 -0.00588 0.01832 -0.70124 D154 -2.83329 0.00093 0.02189 -0.00453 0.01733 -2.81596 D155 1.34859 0.00209 0.02873 -0.00424 0.02446 1.37305 D156 -1.26613 0.00064 -0.00031 0.00485 0.00458 -1.26155 D157 0.75806 -0.00033 -0.00646 0.00133 -0.00503 0.75303 D158 2.90758 -0.00031 -0.00372 0.00215 -0.00153 2.90605 D159 2.89738 -0.00025 0.01592 0.02738 0.04330 2.94068 D160 -0.25515 -0.00006 0.01338 0.04393 0.05732 -0.19783 D161 -1.25253 -0.00007 0.01599 0.02465 0.04067 -1.21186 D162 1.87813 0.00012 0.01344 0.04121 0.05468 1.93281 D163 0.76573 -0.00005 0.01802 0.02936 0.04734 0.81307 D164 -2.38680 0.00014 0.01548 0.04591 0.06136 -2.32544 D165 1.47592 0.00025 0.00990 0.02143 0.03134 1.50726 D166 -0.58408 0.00002 0.00729 0.02345 0.03077 -0.55332 D167 -2.74001 0.00013 0.00773 0.01963 0.02738 -2.71263 D168 1.62255 0.00009 -0.00097 -0.00855 -0.00953 1.61302 D169 -1.13495 -0.00008 0.00242 -0.01470 -0.01228 -1.14724 D170 -2.53707 0.00004 -0.00129 -0.00671 -0.00804 -2.54511 D171 0.98861 -0.00013 0.00210 -0.01286 -0.01080 0.97782 D172 -0.46777 -0.00008 -0.00251 -0.00770 -0.01018 -0.47795 D173 3.05791 -0.00025 0.00088 -0.01386 -0.01294 3.04498 D174 1.51458 0.00045 -0.00306 0.00163 -0.00144 1.51314 D175 -0.51391 0.00056 -0.00648 0.00184 -0.00467 -0.51858 D176 -2.66061 0.00062 -0.00365 0.00150 -0.00217 -2.66278 D177 1.75624 0.00100 -0.01763 0.06124 0.04362 1.79986 D178 -0.32154 0.00075 -0.01791 0.06192 0.04401 -0.27753 D179 -2.41846 0.00065 -0.01749 0.06346 0.04598 -2.37248 D180 -1.90197 0.00131 0.02018 0.01983 0.04001 -1.86196 D181 0.17692 0.00143 0.02110 0.01723 0.03833 0.21526 D182 2.26799 0.00213 0.01994 0.01677 0.03670 2.30469 D183 2.97461 -0.00027 -0.00058 -0.00920 -0.00979 2.96481 D184 0.75775 -0.00014 -0.00254 -0.00976 -0.01230 0.74545 D185 -1.44838 -0.00006 0.00018 -0.00842 -0.00823 -1.45660 D186 -1.69322 0.00023 -0.00057 -0.00426 -0.00483 -1.69805 D187 0.52974 0.00011 -0.00000 -0.00422 -0.00422 0.52552 D188 2.74351 -0.00028 -0.00300 -0.00358 -0.00658 2.73693 D189 3.12629 0.00002 0.00079 0.00253 0.00332 3.12961 D190 0.88891 -0.00020 -0.00062 -0.00049 -0.00111 0.88780 D191 -0.96125 0.00025 0.00085 -0.00271 -0.00185 -0.96310 D192 0.02283 0.00035 0.00030 -0.00616 -0.00586 0.01697 D193 -2.25097 0.00011 0.00168 -0.00790 -0.00621 -2.25718 D194 2.14618 0.00005 0.00243 -0.00437 -0.00194 2.14423 D195 -2.96489 -0.00053 -0.00979 -0.04204 -0.05182 -3.01671 D196 -1.10611 -0.00072 -0.01187 -0.04204 -0.05391 -1.16003 D197 1.10679 -0.00079 -0.01030 -0.04079 -0.05110 1.05569 D198 3.10316 0.00005 -0.00289 -0.00546 -0.00834 3.09481 D199 0.90667 -0.00060 -0.00515 -0.00771 -0.01286 0.89381 D200 -1.29732 0.00020 -0.00385 -0.00571 -0.00955 -1.30688 D201 2.70055 0.00155 0.00290 0.00553 0.00843 2.70898 D202 0.44083 0.00178 0.00309 0.00234 0.00542 0.44625 D203 -1.79846 0.00333 0.00630 0.00734 0.01365 -1.78481 D204 -2.11000 0.00024 0.00720 -0.01383 -0.00664 -2.11664 D205 0.07638 0.00104 0.00832 -0.01801 -0.00969 0.06670 D206 2.31230 0.00042 0.00737 -0.01787 -0.01050 2.30180 D207 2.75659 0.00220 0.00311 0.01960 0.02271 2.77930 D208 -1.36094 0.00267 0.00465 0.02205 0.02671 -1.33423 D209 0.92554 0.00230 0.00019 0.01683 0.01702 0.94256 Item Value Threshold Converged? Maximum Force 0.003328 0.002500 NO RMS Force 0.000562 0.001667 YES Maximum Displacement 0.595512 0.010000 NO RMS Displacement 0.142377 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 6.047128 5.232288 -1.778623 2 1 0 1.593238 0.961582 0.061154 3 1 0 -9.083912 -1.751556 0.795586 4 1 0 -6.661178 -1.881105 0.520514 5 1 0 -6.332984 2.262050 -0.004476 6 1 0 -10.093216 0.453403 0.008460 7 1 0 -9.714142 0.631120 1.710982 8 1 0 4.711722 -2.444513 0.444131 9 1 0 -3.130768 0.044175 2.300167 10 1 0 3.885945 -0.283287 1.049115 11 1 0 -4.516305 1.685186 1.348413 12 1 0 4.336931 -2.045799 -2.357774 13 1 0 -2.611740 -1.023153 -0.513018 14 1 0 5.107197 0.868633 -1.501884 15 1 0 -4.906997 0.172221 -1.151116 16 1 0 2.929901 -3.611053 -1.038271 17 1 0 2.253176 -2.242659 -0.114293 18 1 0 -3.167223 -2.673023 1.980159 19 1 0 -1.534116 -2.086325 1.558045 20 1 0 2.228013 7.107252 -0.369550 21 1 0 1.162063 5.813460 0.088444 22 1 0 -10.466648 4.159401 0.256731 23 1 0 -10.770578 2.483715 0.588288 24 1 0 6.815205 -1.909407 -0.136349 25 1 0 -1.204483 0.444113 0.312147 26 1 0 -2.664876 2.299741 -0.061731 27 6 0 5.126205 4.808330 -1.383211 28 6 0 2.184510 1.847430 -0.130762 29 6 0 2.837508 3.851737 -0.412616 30 6 0 3.905595 3.054678 -0.831520 31 6 0 3.030971 5.244708 -0.519936 32 6 0 -8.510358 -0.836388 0.679777 33 6 0 -7.183919 -0.934599 0.529023 34 6 0 -6.971734 1.420459 0.243782 35 6 0 -8.300817 1.622441 0.385573 36 6 0 -8.770184 3.020703 0.212061 37 6 0 -9.247974 0.481868 0.718929 38 6 0 4.913259 -1.666682 -0.308055 39 6 0 -2.906882 0.182583 1.235993 40 6 0 4.682155 -0.252700 0.297458 41 6 0 -4.002494 1.080086 0.590596 42 6 0 3.857164 -1.688333 -1.440266 43 6 0 -3.095882 -1.131947 0.466906 44 6 0 4.227547 0.559456 -0.924122 45 6 0 -4.974243 0.057785 -0.057290 46 6 0 2.658075 -2.551951 -1.083175 47 6 0 -2.520742 -2.338847 1.164880 48 7 0 5.077248 3.473247 -1.322918 49 7 0 4.194364 5.702751 -1.017575 50 7 0 1.772036 3.080392 0.023694 51 7 0 3.473553 1.753325 -0.640328 52 7 0 -6.357323 0.193342 0.393051 53 7 0 2.095352 6.139810 -0.113601 54 7 0 -10.126942 3.211343 0.322496 55 8 0 7.715925 0.872455 2.422781 56 8 0 5.681445 -0.315648 3.273317 57 8 0 -0.624777 -1.985866 -3.055020 58 8 0 -1.550160 -5.686376 -0.447900 59 8 0 -8.019440 3.968298 -0.021604 60 8 0 7.312262 -1.609521 1.684139 61 8 0 -0.169825 -1.160336 -0.658228 62 8 0 -0.176853 -4.316559 1.323188 63 8 0 3.394746 -0.342866 -1.633032 64 8 0 -4.508265 -1.237153 0.308723 65 8 0 6.182850 -1.830073 -0.881298 66 8 0 -1.604033 0.718630 1.157791 67 8 0 -3.458274 1.880169 -0.438312 68 8 0 5.835371 0.381070 0.864709 69 8 0 1.648054 -2.387707 -2.109233 70 8 0 -2.400203 -3.446352 0.221831 71 8 0 -0.283408 -3.717858 -1.218894 72 15 0 6.697551 -0.298984 2.030895 73 15 0 0.126919 -2.200135 -1.667055 74 15 0 -1.045606 -4.276387 0.129948 75 1 0 8.488591 0.896779 1.833061 76 1 0 5.919750 -1.000403 3.921123 77 1 0 -0.423783 -2.662098 -3.724515 78 1 0 -1.206786 -6.406973 0.106744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0739234 0.0261858 0.0212259 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7315.1825623954 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62178612 A.U. after 12 cycles Convg = 0.6621D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002448783 RMS 0.000336660 Step number 26 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.27D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.03783 0.00233 0.00287 0.00361 0.00489 Eigenvalues --- 0.00602 0.00728 0.01005 0.01129 0.01283 Eigenvalues --- 0.01366 0.01588 0.01732 0.01841 0.01962 Eigenvalues --- 0.01990 0.02053 0.02099 0.02187 0.02198 Eigenvalues --- 0.02229 0.02279 0.02288 0.02327 0.02370 Eigenvalues --- 0.02384 0.02464 0.02576 0.02603 0.02719 Eigenvalues --- 0.02789 0.02861 0.02871 0.02956 0.03200 Eigenvalues --- 0.03216 0.03399 0.03485 0.03642 0.03729 Eigenvalues --- 0.03917 0.04237 0.04363 0.04484 0.04584 Eigenvalues --- 0.04796 0.04829 0.04948 0.04991 0.05071 Eigenvalues --- 0.05103 0.05227 0.05321 0.05402 0.05422 Eigenvalues --- 0.05478 0.05499 0.05520 0.05544 0.05590 Eigenvalues --- 0.05686 0.05692 0.05749 0.05802 0.05953 Eigenvalues --- 0.05978 0.06031 0.06322 0.06697 0.06773 Eigenvalues --- 0.07123 0.07432 0.07520 0.07667 0.08411 Eigenvalues --- 0.08471 0.09220 0.09954 0.10090 0.10450 Eigenvalues --- 0.11125 0.11669 0.11902 0.12834 0.13616 Eigenvalues --- 0.13769 0.14079 0.14255 0.14357 0.14587 Eigenvalues --- 0.14914 0.15095 0.15320 0.15414 0.15655 Eigenvalues --- 0.15931 0.15964 0.15980 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16015 0.16024 0.16045 0.16272 0.16332 Eigenvalues --- 0.16754 0.17032 0.17151 0.17646 0.18117 Eigenvalues --- 0.18703 0.19768 0.20252 0.20275 0.20938 Eigenvalues --- 0.21334 0.21583 0.21789 0.21892 0.21971 Eigenvalues --- 0.22207 0.22378 0.22763 0.22938 0.23362 Eigenvalues --- 0.23426 0.23566 0.23623 0.23907 0.24728 Eigenvalues --- 0.24797 0.24985 0.24990 0.24998 0.25013 Eigenvalues --- 0.25058 0.25168 0.25425 0.25523 0.25729 Eigenvalues --- 0.26007 0.27312 0.27770 0.28038 0.28263 Eigenvalues --- 0.28482 0.28983 0.33780 0.33928 0.34008 Eigenvalues --- 0.34064 0.34094 0.34100 0.34231 0.34249 Eigenvalues --- 0.34286 0.34344 0.34369 0.34386 0.34471 Eigenvalues --- 0.34496 0.34629 0.36900 0.37008 0.37747 Eigenvalues --- 0.38205 0.38799 0.39767 0.40101 0.40267 Eigenvalues --- 0.40842 0.41570 0.42077 0.43228 0.43905 Eigenvalues --- 0.44059 0.44630 0.48381 0.48457 0.48636 Eigenvalues --- 0.49369 0.49478 0.50307 0.50558 0.50960 Eigenvalues --- 0.51227 0.51627 0.51801 0.51987 0.52742 Eigenvalues --- 0.53150 0.53360 0.54880 0.55455 0.55684 Eigenvalues --- 0.56304 0.57346 0.57957 0.60847 0.61102 Eigenvalues --- 0.61134 0.61836 0.62059 0.63130 0.64616 Eigenvalues --- 0.65175 0.71529 0.76675 0.76812 0.76860 Eigenvalues --- 0.78073 0.87525 0.91613 0.94279 0.94613 Eigenvalues --- 0.95524 0.98457 0.99221 0.99450 0.99745 Eigenvalues --- 1.00314 1.00722 1.010981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.037830 Eigenvector: 1 R1 0.00351 R2 0.00161 R3 0.00227 R4 0.00534 R5 -0.00197 R6 0.00004 R7 -0.00061 R8 -0.00329 R9 0.00368 R10 -0.00259 R11 -0.00832 R12 -0.00217 R13 0.00959 R14 -0.00271 R15 0.00151 R16 0.00187 R17 -0.00232 R18 0.00144 R19 0.00286 R20 0.00219 R21 0.00226 R22 0.00320 R23 0.00391 R24 -0.00131 R25 0.01085 R26 -0.00061 R27 0.00132 R28 0.00096 R29 -0.00015 R30 0.00631 R31 -0.00489 R32 -0.00078 R33 0.00135 R34 -0.00231 R35 0.00361 R36 0.00110 R37 0.00231 R38 0.00028 R39 0.00318 R40 -0.00244 R41 0.00405 R42 0.00078 R43 -0.00280 R44 0.00029 R45 -0.00202 R46 0.00396 R47 0.00778 R48 0.00322 R49 -0.00005 R50 0.00216 R51 0.01721 R52 -0.00982 R53 -0.00592 R54 -0.00089 R55 -0.00828 R56 -0.00961 R57 -0.00413 R58 -0.00107 R59 0.00234 R60 -0.00114 R61 0.00187 R62 -0.00438 R63 -0.00873 R64 -0.00903 R65 -0.00229 R66 -0.00725 R67 -0.00258 R68 -0.00108 R69 -0.00487 R70 0.00163 R71 -0.00668 R72 -0.00086 R73 -0.00036 R74 0.00017 R75 -0.00071 R76 -0.00220 R77 -0.00064 R78 -0.00678 R79 -0.00598 R80 0.00074 R81 -0.00446 R82 -0.02118 A1 0.00030 A2 0.00047 A3 -0.00095 A4 -0.00161 A5 0.00695 A6 -0.00425 A7 -0.00206 A8 -0.00250 A9 0.00502 A10 0.00450 A11 0.00358 A12 -0.00853 A13 0.00099 A14 -0.00103 A15 -0.00035 A16 -0.00251 A17 -0.00329 A18 0.00570 A19 0.00531 A20 -0.00328 A21 -0.00212 A22 -0.00670 A23 0.00335 A24 0.00332 A25 -0.00904 A26 -0.00112 A27 0.01023 A28 -0.00696 A29 0.00835 A30 -0.00136 A31 -0.00114 A32 0.00234 A33 0.00232 A34 -0.00117 A35 0.00169 A36 -0.00383 A37 0.00777 A38 0.01340 A39 -0.00918 A40 -0.00769 A41 -0.00598 A42 0.00264 A43 0.00309 A44 -0.03193 A45 0.03956 A46 0.01810 A47 -0.06809 A48 0.03489 A49 -0.01219 A50 -0.00578 A51 -0.01194 A52 0.00883 A53 0.04650 A54 -0.02637 A55 0.01193 A56 0.00144 A57 0.00290 A58 0.00412 A59 -0.02068 A60 -0.00010 A61 0.01816 A62 -0.03368 A63 -0.01594 A64 0.01159 A65 0.00869 A66 0.01154 A67 0.03766 A68 0.03880 A69 -0.00211 A70 -0.02426 A71 -0.02082 A72 -0.02978 A73 -0.00084 A74 -0.01309 A75 -0.01777 A76 -0.01005 A77 0.00368 A78 0.03789 A79 0.01414 A80 0.00090 A81 0.01295 A82 0.00171 A83 -0.01345 A84 -0.01606 A85 0.00202 A86 -0.00107 A87 0.01375 A88 0.00773 A89 -0.00106 A90 -0.02143 A91 -0.00014 A92 -0.02744 A93 -0.03693 A94 0.00477 A95 0.01545 A96 0.04461 A97 -0.00179 A98 -0.00097 A99 0.00481 A100 -0.00174 A101 0.02347 A102 -0.02171 A103 -0.00099 A104 -0.00761 A105 0.01002 A106 0.00549 A107 0.00509 A108 0.00283 A109 -0.00070 A110 -0.00292 A111 0.00215 A112 -0.00218 A113 -0.00164 A114 0.00346 A115 0.00259 A116 -0.00307 A117 0.01851 A118 -0.01755 A119 -0.04873 A120 -0.01223 A121 0.01984 A122 0.00477 A123 0.01237 A124 -0.04605 A125 -0.00575 A126 -0.00252 A127 0.00442 A128 0.01071 A129 0.00490 A130 -0.01123 A131 0.01075 A132 -0.00056 A133 -0.01254 A134 0.02931 A135 -0.02556 A136 -0.00471 A137 -0.00194 A138 0.03976 A139 0.00580 A140 -0.01715 A141 0.02232 A142 -0.04822 D1 -0.02405 D2 0.02842 D3 0.02145 D4 -0.03077 D5 0.01831 D6 0.04290 D7 0.01533 D8 0.00835 D9 -0.00785 D10 -0.01483 D11 -0.01875 D12 0.01704 D13 0.02323 D14 0.05902 D15 0.01654 D16 0.03647 D17 -0.03665 D18 -0.01671 D19 -0.06307 D20 -0.01166 D21 -0.00200 D22 -0.04589 D23 -0.03074 D24 -0.02385 D25 0.00551 D26 0.01240 D27 0.00481 D28 -0.01444 D29 -0.03236 D30 0.00311 D31 -0.01245 D32 0.02302 D33 -0.00110 D34 0.00441 D35 -0.00722 D36 -0.00172 D37 -0.00678 D38 -0.00747 D39 -0.00872 D40 -0.00065 D41 -0.00135 D42 -0.00260 D43 0.01026 D44 0.00392 D45 0.00527 D46 -0.00108 D47 -0.01012 D48 -0.01721 D49 0.00655 D50 -0.00054 D51 0.01247 D52 0.01480 D53 -0.00387 D54 -0.00154 D55 -0.02772 D56 -0.03427 D57 -0.02066 D58 -0.02721 D59 0.00215 D60 0.00110 D61 0.00407 D62 -0.00525 D63 -0.00630 D64 -0.00333 D65 -0.01243 D66 -0.00097 D67 -0.00606 D68 0.00540 D69 -0.00270 D70 0.00465 D71 0.00736 D72 0.01194 D73 0.01928 D74 0.02199 D75 0.00795 D76 0.01529 D77 0.01800 D78 -0.01312 D79 -0.03541 D80 -0.00894 D81 -0.02365 D82 -0.04594 D83 -0.01948 D84 -0.01414 D85 -0.03642 D86 -0.00996 D87 0.00918 D88 0.00748 D89 -0.00346 D90 -0.03257 D91 -0.04254 D92 -0.03531 D93 -0.05855 D94 -0.06852 D95 -0.06129 D96 -0.04052 D97 -0.05048 D98 -0.04326 D99 0.05221 D100 0.11278 D101 0.04811 D102 0.05238 D103 0.11295 D104 0.04828 D105 0.10461 D106 0.16518 D107 0.10051 D108 0.28866 D109 0.27800 D110 0.27767 D111 0.02070 D112 0.04552 D113 0.00159 D114 0.00878 D115 0.03360 D116 -0.01033 D117 0.05483 D118 0.07965 D119 0.03571 D120 -0.00887 D121 -0.01802 D122 -0.03855 D123 0.04543 D124 0.03266 D125 0.06067 D126 0.06257 D127 0.04981 D128 0.07782 D129 0.04096 D130 0.02820 D131 0.05621 D132 -0.05268 D133 -0.05491 D134 -0.04909 D135 -0.07409 D136 -0.06705 D137 -0.07681 D138 -0.08163 D139 -0.07460 D140 -0.08435 D141 -0.10649 D142 -0.09946 D143 -0.10921 D144 -0.00740 D145 0.01050 D146 0.03595 D147 -0.14793 D148 -0.13337 D149 -0.18229 D150 -0.20795 D151 -0.19339 D152 -0.24231 D153 -0.14349 D154 -0.12893 D155 -0.17786 D156 -0.02386 D157 0.00781 D158 -0.05164 D159 0.05041 D160 0.04207 D161 0.03269 D162 0.02435 D163 0.05789 D164 0.04955 D165 -0.00610 D166 0.00152 D167 -0.00828 D168 -0.02130 D169 -0.02533 D170 -0.00091 D171 -0.00494 D172 -0.02765 D173 -0.03169 D174 -0.04713 D175 -0.06307 D176 -0.04804 D177 -0.03245 D178 -0.04241 D179 -0.03816 D180 0.10607 D181 0.09311 D182 0.13588 D183 -0.00758 D184 -0.01524 D185 -0.00271 D186 -0.00129 D187 -0.00203 D188 -0.00573 D189 0.03310 D190 -0.01065 D191 -0.00147 D192 0.04104 D193 0.03151 D194 0.07141 D195 -0.08857 D196 -0.09193 D197 -0.08173 D198 -0.04291 D199 -0.07607 D200 -0.05793 D201 -0.13243 D202 -0.15197 D203 -0.12674 D204 0.00170 D205 -0.01001 D206 0.00757 D207 -0.03205 D208 -0.02003 D209 -0.06506 Cosine: 0.275 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99763 0.30075 -0.38906 -0.02590 0.11659 Cosine: 0.967 > 0.500 Length: 0.743 GDIIS step was calculated using 5 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.25249746 RMS(Int)= 0.00338928 Iteration 2 RMS(Cart)= 0.01325264 RMS(Int)= 0.00004875 Iteration 3 RMS(Cart)= 0.00003153 RMS(Int)= 0.00004795 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05641 -0.00003 0.00052 -0.00071 -0.00019 2.05622 R2 2.04507 -0.00010 0.00033 -0.00031 0.00002 2.04508 R3 2.05269 -0.00011 0.00048 -0.00081 -0.00033 2.05236 R4 2.04336 -0.00018 0.00070 -0.00106 -0.00036 2.04300 R5 2.05095 -0.00009 0.00008 -0.00051 -0.00043 2.05052 R6 2.08728 0.00003 0.00004 0.00018 0.00022 2.08750 R7 2.09048 0.00009 -0.00004 0.00010 0.00006 2.09055 R8 2.07992 -0.00008 -0.00026 -0.00024 -0.00050 2.07942 R9 2.07160 -0.00012 0.00058 -0.00061 -0.00003 2.07157 R10 2.06998 0.00014 -0.00030 0.00074 0.00044 2.07043 R11 2.07391 0.00005 -0.00066 0.00106 0.00040 2.07431 R12 2.06990 0.00004 -0.00007 -0.00034 -0.00041 2.06949 R13 2.07567 -0.00002 -0.00015 0.00068 0.00053 2.07620 R14 2.07284 -0.00009 -0.00018 -0.00029 -0.00047 2.07236 R15 2.08219 -0.00012 0.00018 -0.00035 -0.00017 2.08202 R16 2.06802 -0.00016 0.00029 -0.00090 -0.00061 2.06742 R17 2.06866 -0.00000 -0.00006 -0.00018 -0.00024 2.06842 R18 2.06516 0.00006 0.00004 -0.00006 -0.00002 2.06514 R19 2.06299 -0.00014 0.00024 -0.00027 -0.00003 2.06295 R20 1.90764 -0.00006 0.00038 -0.00029 0.00009 1.90773 R21 1.90699 -0.00007 0.00038 -0.00030 0.00009 1.90708 R22 1.90716 -0.00005 0.00052 -0.00067 -0.00016 1.90701 R23 1.90324 -0.00003 0.00057 -0.00072 -0.00014 1.90310 R24 1.85262 0.00011 0.00008 -0.00029 -0.00021 1.85241 R25 1.84199 -0.00024 0.00108 0.00000 0.00109 1.84307 R26 1.83929 0.00072 -0.00059 0.00242 0.00183 1.84113 R27 2.52721 0.00002 0.00003 0.00008 0.00011 2.52732 R28 2.53674 -0.00008 0.00005 -0.00019 -0.00014 2.53661 R29 2.47416 -0.00001 -0.00024 0.00026 0.00002 2.47418 R30 2.62539 0.00010 0.00044 0.00008 0.00054 2.62593 R31 2.63994 0.00006 -0.00029 0.00026 -0.00003 2.63990 R32 2.66533 0.00006 -0.00002 -0.00009 -0.00011 2.66522 R33 2.61887 -0.00006 0.00018 -0.00015 0.00002 2.61889 R34 2.52789 0.00003 -0.00015 0.00002 -0.00012 2.52776 R35 2.61625 -0.00009 0.00059 -0.00077 -0.00017 2.61609 R36 2.54302 0.00005 -0.00004 0.00015 0.00011 2.54313 R37 2.56453 -0.00005 0.00031 0.00019 0.00049 2.56503 R38 2.52956 0.00004 -0.00009 0.00019 0.00010 2.52967 R39 2.85556 -0.00003 0.00022 -0.00019 0.00002 2.85558 R40 2.65505 -0.00005 -0.00004 -0.00025 -0.00029 2.65476 R41 2.55453 0.00010 0.00033 -0.00020 0.00013 2.55466 R42 2.60864 -0.00029 0.00034 -0.00063 -0.00028 2.60836 R43 2.80645 -0.00013 -0.00024 0.00016 -0.00009 2.80636 R44 2.87160 -0.00022 0.00018 -0.00034 -0.00016 2.87144 R45 2.59748 -0.00004 -0.00014 0.00040 0.00026 2.59775 R46 2.32686 -0.00002 0.00052 -0.00053 -0.00001 2.32685 R47 2.93936 -0.00068 0.00073 -0.00313 -0.00240 2.93696 R48 2.92615 -0.00005 -0.00038 -0.00098 -0.00149 2.92466 R49 2.65045 0.00101 -0.00041 0.00102 0.00061 2.65106 R50 2.94119 -0.00003 0.00086 -0.00025 0.00061 2.94180 R51 2.90010 -0.00045 -0.00043 -0.00109 -0.00152 2.89858 R52 2.66637 0.00031 -0.00071 0.00272 0.00201 2.66838 R53 2.90214 -0.00023 -0.00027 -0.00024 -0.00041 2.90174 R54 2.70788 -0.00023 0.00004 0.00002 0.00006 2.70794 R55 2.93313 0.00054 -0.00076 0.00166 0.00091 2.93403 R56 2.66911 0.00032 -0.00079 -0.00106 -0.00185 2.66725 R57 2.87286 0.00021 -0.00065 0.00230 0.00165 2.87451 R58 2.71310 -0.00019 0.00005 -0.00070 -0.00071 2.71239 R59 2.85002 -0.00037 -0.00002 -0.00075 -0.00078 2.84924 R60 2.69305 -0.00012 0.00072 -0.00233 -0.00162 2.69144 R61 2.72171 -0.00074 0.00068 -0.00261 -0.00194 2.71977 R62 2.67935 0.00029 -0.00086 0.00360 0.00283 2.68218 R63 2.76061 -0.00023 0.00017 -0.00154 -0.00137 2.75924 R64 2.69110 0.00095 -0.00161 0.00450 0.00289 2.69398 R65 2.73842 0.00044 -0.00040 0.00202 0.00163 2.74004 R66 2.75825 -0.00039 -0.00099 -0.00003 -0.00102 2.75723 R67 3.02529 0.00036 -0.00020 0.00003 -0.00017 3.02512 R68 1.83739 -0.00016 0.00011 -0.00035 -0.00024 1.83715 R69 3.03321 0.00046 -0.00036 -0.00085 -0.00121 3.03200 R70 1.83735 -0.00021 0.00043 -0.00081 -0.00038 1.83697 R71 3.01019 0.00040 -0.00070 -0.00090 -0.00160 3.00859 R72 1.83791 -0.00024 0.00010 -0.00030 -0.00020 1.83771 R73 3.03332 -0.00061 0.00027 -0.00103 -0.00075 3.03257 R74 1.83682 -0.00030 0.00032 -0.00062 -0.00030 1.83652 R75 2.81285 -0.00019 -0.00007 0.00036 0.00029 2.81314 R76 2.79460 0.00057 -0.00014 0.00190 0.00176 2.79637 R77 2.79025 -0.00027 0.00015 -0.00021 -0.00006 2.79019 R78 3.02700 -0.00093 0.00001 -0.00059 -0.00058 3.02642 R79 3.01443 -0.00007 -0.00027 -0.00198 -0.00225 3.01218 R80 3.00718 0.00045 -0.00041 0.00114 0.00072 3.00790 R81 3.08940 -0.00245 0.00142 -0.00091 0.00050 3.08990 R82 3.11219 -0.00051 -0.00135 -0.00033 -0.00169 3.11050 A1 2.02228 0.00000 -0.00008 0.00015 0.00009 2.02236 A2 2.01180 -0.00003 -0.00008 0.00009 0.00003 2.01183 A3 2.24910 0.00003 0.00010 -0.00022 -0.00011 2.24899 A4 2.18683 -0.00003 0.00022 -0.00158 -0.00137 2.18547 A5 2.11359 -0.00003 -0.00012 0.00164 0.00152 2.11511 A6 1.98162 0.00006 -0.00004 0.00008 0.00007 1.98169 A7 2.02172 -0.00006 -0.00028 0.00028 0.00001 2.02174 A8 1.94406 0.00008 -0.00011 0.00007 -0.00003 1.94403 A9 2.31735 -0.00002 0.00036 -0.00041 -0.00004 2.31730 A10 2.21590 0.00004 0.00044 -0.00042 0.00001 2.21591 A11 1.82999 -0.00002 0.00014 0.00008 0.00023 1.83022 A12 2.23722 -0.00001 -0.00062 0.00047 -0.00017 2.23705 A13 2.07474 0.00002 0.00016 -0.00019 -0.00003 2.07471 A14 2.13419 0.00005 -0.00016 0.00046 0.00030 2.13449 A15 2.07402 -0.00006 -0.00001 -0.00024 -0.00024 2.07377 A16 2.06397 -0.00000 -0.00021 0.00006 -0.00013 2.06383 A17 2.06518 -0.00003 -0.00024 0.00007 -0.00016 2.06502 A18 2.15391 0.00003 0.00044 -0.00010 0.00033 2.15424 A19 2.14619 -0.00008 0.00070 -0.00127 -0.00056 2.14562 A20 2.00155 -0.00003 -0.00056 0.00056 0.00001 2.00155 A21 2.13529 0.00011 -0.00015 0.00072 0.00056 2.13585 A22 2.07919 -0.00015 -0.00024 -0.00014 -0.00037 2.07882 A23 2.03991 0.00001 0.00015 -0.00006 0.00009 2.04000 A24 2.16408 0.00015 0.00008 0.00021 0.00028 2.16436 A25 2.02546 0.00001 -0.00062 0.00034 -0.00027 2.02519 A26 2.12197 0.00008 -0.00004 0.00068 0.00063 2.12259 A27 2.13569 -0.00009 0.00066 -0.00102 -0.00035 2.13534 A28 2.01879 -0.00012 -0.00058 0.00043 -0.00016 2.01863 A29 2.15801 0.00009 0.00068 -0.00060 0.00008 2.15809 A30 2.10637 0.00003 -0.00010 0.00015 0.00004 2.10641 A31 1.83158 -0.00003 -0.00023 0.00025 0.00002 1.83160 A32 1.91176 0.00014 -0.00005 0.00017 0.00013 1.91189 A33 1.93394 -0.00003 0.00027 -0.00016 0.00012 1.93406 A34 1.92478 -0.00002 0.00033 -0.00085 -0.00051 1.92427 A35 1.93705 0.00010 -0.00012 0.00009 -0.00003 1.93702 A36 1.92288 -0.00015 -0.00019 0.00047 0.00025 1.92314 A37 1.92750 0.00006 0.00066 0.00368 0.00445 1.93195 A38 1.94435 -0.00008 0.00078 0.00286 0.00378 1.94813 A39 1.94200 0.00016 -0.00134 0.00156 0.00014 1.94214 A40 1.76809 0.00027 -0.00059 -0.00321 -0.00416 1.76393 A41 1.98177 -0.00048 0.00078 -0.00576 -0.00488 1.97688 A42 1.89325 0.00007 -0.00019 0.00054 0.00043 1.89368 A43 1.90877 0.00016 0.00036 0.00276 0.00312 1.91190 A44 1.93177 -0.00041 -0.00069 -0.00164 -0.00235 1.92942 A45 1.86539 0.00019 0.00428 0.00073 0.00504 1.87043 A46 1.77157 0.00046 0.00089 0.00207 0.00297 1.77455 A47 1.99098 -0.00053 -0.00240 -0.00652 -0.00894 1.98205 A48 1.99474 0.00012 -0.00264 0.00264 -0.00004 1.99469 A49 1.92809 0.00014 -0.00191 0.00507 0.00320 1.93129 A50 1.92349 -0.00001 0.00001 0.00147 0.00149 1.92497 A51 1.90253 -0.00012 -0.00029 -0.00308 -0.00344 1.89910 A52 1.78756 -0.00013 0.00038 -0.00487 -0.00465 1.78291 A53 2.02260 0.00004 0.00360 0.00197 0.00560 2.02820 A54 1.89570 0.00008 -0.00187 -0.00059 -0.00232 1.89337 A55 1.94032 0.00016 0.00044 -0.00281 -0.00240 1.93792 A56 1.93720 0.00005 -0.00049 0.00193 0.00143 1.93864 A57 1.95098 -0.00025 0.00058 -0.00121 -0.00063 1.95035 A58 1.80698 -0.00034 0.00126 -0.00080 0.00050 1.80748 A59 1.93638 -0.00035 -0.00020 -0.00425 -0.00446 1.93191 A60 1.88625 0.00075 -0.00164 0.00751 0.00586 1.89211 A61 1.89474 0.00006 0.00135 0.00185 0.00325 1.89799 A62 1.93568 -0.00023 -0.00177 -0.00043 -0.00227 1.93340 A63 1.91181 -0.00009 -0.00007 -0.00204 -0.00202 1.90979 A64 1.95427 0.00028 0.00030 0.00054 0.00099 1.95526 A65 1.88046 -0.00006 0.00044 -0.00126 -0.00116 1.87930 A66 1.88585 0.00004 -0.00022 0.00122 0.00113 1.88698 A67 1.88385 0.00015 -0.00273 0.00125 -0.00149 1.88236 A68 1.90081 -0.00012 0.00200 -0.00382 -0.00182 1.89898 A69 1.92317 0.00003 0.00104 0.00257 0.00361 1.92678 A70 1.98949 -0.00038 -0.00141 -0.00231 -0.00375 1.98574 A71 1.81410 0.00001 0.00141 0.00193 0.00336 1.81747 A72 1.95006 0.00031 -0.00040 0.00082 0.00043 1.95049 A73 1.90778 -0.00004 0.00006 -0.00133 -0.00128 1.90650 A74 1.86499 0.00020 -0.00067 0.00059 -0.00010 1.86489 A75 1.96824 -0.00007 -0.00066 -0.00137 -0.00200 1.96623 A76 2.02261 -0.00012 -0.00059 0.00154 0.00103 2.02364 A77 1.80804 0.00019 0.00049 0.00094 0.00131 1.80936 A78 1.89500 -0.00019 0.00138 -0.00047 0.00095 1.89595 A79 1.88363 -0.00009 0.00078 -0.00300 -0.00221 1.88142 A80 1.93282 0.00001 -0.00020 0.00187 0.00167 1.93450 A81 1.90669 -0.00001 0.00060 -0.00226 -0.00167 1.90503 A82 1.98553 0.00014 -0.00033 0.00326 0.00293 1.98845 A83 1.86165 -0.00007 -0.00051 0.00025 -0.00024 1.86142 A84 1.89119 0.00002 -0.00033 -0.00039 -0.00072 1.89048 A85 1.90604 -0.00011 -0.00000 -0.00052 -0.00052 1.90552 A86 1.94282 0.00002 -0.00005 0.00042 0.00036 1.94318 A87 1.88796 -0.00010 0.00137 -0.00575 -0.00439 1.88357 A88 1.91679 0.00033 0.00036 0.00264 0.00299 1.91978 A89 1.91438 0.00017 -0.00059 0.00289 0.00231 1.91669 A90 1.89552 -0.00032 -0.00110 0.00027 -0.00083 1.89469 A91 1.91420 -0.00002 0.00029 -0.00118 -0.00088 1.91332 A92 1.94375 0.00005 0.00017 0.00412 0.00430 1.94805 A93 1.87427 0.00087 0.00255 0.00742 0.00997 1.88424 A94 1.90310 0.00007 0.00037 -0.00422 -0.00389 1.89920 A95 1.91088 0.00015 -0.00380 0.00036 -0.00348 1.90740 A96 1.91738 -0.00112 0.00036 -0.00639 -0.00606 1.91132 A97 1.94014 -0.00003 -0.00029 0.00035 0.00006 1.94020 A98 2.06469 0.00001 -0.00015 0.00022 0.00007 2.06476 A99 1.81811 -0.00008 0.00020 -0.00027 -0.00007 1.81804 A100 1.85097 -0.00003 -0.00029 0.00002 -0.00031 1.85066 A101 2.23211 0.00033 0.00114 0.00087 0.00192 2.23402 A102 2.20010 -0.00030 -0.00084 -0.00094 -0.00188 2.19822 A103 2.05133 -0.00021 0.00002 0.00025 0.00026 2.05159 A104 2.10871 -0.00001 -0.00031 0.00026 -0.00007 2.10864 A105 2.06070 0.00026 0.00035 0.00296 0.00330 2.06400 A106 2.07399 -0.00006 0.00064 -0.00236 -0.00172 2.07227 A107 2.05510 -0.00000 0.00051 -0.00163 -0.00113 2.05397 A108 2.07631 0.00002 0.00026 -0.00121 -0.00095 2.07537 A109 2.07232 0.00003 -0.00012 -0.00054 -0.00074 2.07158 A110 2.04575 0.00004 -0.00023 -0.00075 -0.00105 2.04470 A111 2.15532 -0.00011 0.00040 -0.00176 -0.00144 2.15389 A112 1.95557 -0.00018 0.00058 -0.00128 -0.00070 1.95487 A113 1.94752 -0.00019 0.00014 -0.00054 -0.00040 1.94713 A114 1.99188 -0.00012 0.00015 0.00120 0.00135 1.99323 A115 1.91213 0.00010 -0.00048 0.00160 0.00112 1.91325 A116 1.91780 -0.00025 0.00055 0.00203 0.00211 1.91992 A117 1.86053 -0.00012 0.00089 0.00080 0.00168 1.86221 A118 1.85743 0.00045 -0.00348 0.00015 -0.00334 1.85410 A119 1.89608 -0.00092 -0.00257 -0.00030 -0.00287 1.89321 A120 1.85087 -0.00024 0.00027 -0.00422 -0.00395 1.84692 A121 2.13366 0.00062 0.00091 0.00891 0.00982 2.14347 A122 2.07339 0.00059 -0.00060 0.00198 0.00138 2.07477 A123 2.09830 -0.00072 -0.00299 -0.00702 -0.01001 2.08829 A124 2.28567 -0.00159 -0.00708 0.00016 -0.00693 2.27875 A125 1.79344 0.00019 -0.00138 0.00180 0.00042 1.79386 A126 2.02481 -0.00002 -0.00022 -0.00071 -0.00094 2.02386 A127 1.78232 -0.00029 0.00113 -0.00402 -0.00290 1.77942 A128 2.01818 -0.00034 0.00174 -0.00392 -0.00218 2.01600 A129 1.80000 -0.00019 0.00106 -0.00080 0.00025 1.80025 A130 2.01139 0.00060 -0.00218 0.00718 0.00500 2.01639 A131 1.98792 -0.00005 0.00120 -0.00241 -0.00121 1.98671 A132 1.79700 -0.00018 -0.00003 0.00232 0.00229 1.79929 A133 1.81862 0.00026 -0.00080 0.00086 0.00006 1.81868 A134 2.05231 0.00004 0.00170 -0.00183 -0.00014 2.05218 A135 1.99915 -0.00016 -0.00144 -0.00069 -0.00213 1.99702 A136 1.77845 0.00014 -0.00092 0.00266 0.00174 1.78019 A137 2.03977 -0.00015 0.00029 -0.00024 0.00004 2.03981 A138 1.78380 -0.00018 0.00418 -0.00131 0.00289 1.78669 A139 1.71988 0.00039 0.00352 0.00066 0.00420 1.72409 A140 2.05824 0.00052 -0.00140 0.00333 0.00189 2.06014 A141 1.98101 -0.00008 0.00028 -0.00069 -0.00044 1.98057 A142 1.83833 -0.00058 -0.00636 -0.00242 -0.00880 1.82953 D1 -3.13563 0.00019 0.00036 0.00273 0.00309 -3.13254 D2 0.01049 -0.00018 0.00006 -0.00148 -0.00141 0.00908 D3 -3.14148 -0.00017 -0.00037 -0.00117 -0.00154 3.14016 D4 -0.00440 0.00020 -0.00008 0.00302 0.00294 -0.00146 D5 -3.08430 -0.00034 0.00098 -0.00917 -0.00816 -3.09245 D6 0.00627 -0.00043 0.00276 -0.00573 -0.00296 0.00330 D7 3.08535 0.00010 -0.00037 0.00066 0.00028 3.08563 D8 -0.05365 0.00019 0.00142 0.02064 0.02210 -0.03155 D9 -0.00760 0.00018 -0.00207 -0.00252 -0.00459 -0.01219 D10 3.13658 0.00027 -0.00028 0.01746 0.01723 -3.12937 D11 -0.00470 0.00007 -0.00045 0.00312 0.00269 -0.00202 D12 -3.13366 -0.00020 -0.00003 -0.00761 -0.00765 -3.14131 D13 3.12712 -0.00015 0.00086 -0.00293 -0.00205 3.12508 D14 -0.00183 -0.00043 0.00127 -0.01366 -0.01239 -0.01422 D15 0.01118 -0.00006 0.00040 -0.00138 -0.00098 0.01020 D16 -3.10655 -0.00019 0.00055 -0.00298 -0.00243 -3.10898 D17 -3.11803 0.00023 -0.00126 0.00629 0.00502 -3.11300 D18 0.04742 0.00010 -0.00111 0.00469 0.00358 0.05100 D19 -0.00261 0.00053 -0.00247 0.01207 0.00960 0.00699 D20 3.12701 0.00025 -0.00086 0.00465 0.00379 3.13081 D21 -0.00540 0.00004 0.00022 -0.00176 -0.00155 -0.00695 D22 3.12066 0.00037 -0.00027 0.01144 0.01117 3.13182 D23 0.00529 0.00015 0.00039 0.00952 0.00991 0.01520 D24 -3.13883 0.00007 -0.00141 -0.00998 -0.01133 3.13303 D25 -3.12345 -0.00013 0.00078 -0.00138 -0.00061 -3.12406 D26 0.01561 -0.00022 -0.00102 -0.02088 -0.02184 -0.00623 D27 -0.00735 -0.00006 -0.00018 -0.00129 -0.00146 -0.00882 D28 3.11122 0.00007 -0.00033 0.00027 -0.00006 3.11116 D29 -2.95445 0.00018 -0.00221 0.00973 0.00752 -2.94694 D30 -0.23070 0.00006 0.00165 -0.00408 -0.00243 -0.23313 D31 0.21099 0.00005 -0.00206 0.00812 0.00607 0.21705 D32 2.93474 -0.00007 0.00180 -0.00569 -0.00388 2.93086 D33 -0.00318 0.00001 -0.00022 0.00093 0.00071 -0.00247 D34 -3.12419 -0.00003 0.00036 -0.00012 0.00024 -3.12394 D35 3.12102 0.00004 -0.00053 0.00353 0.00301 3.12403 D36 0.00002 -0.00000 0.00005 0.00249 0.00254 0.00256 D37 -0.89972 -0.00008 -0.00087 -0.00824 -0.00911 -0.90883 D38 1.10760 -0.00005 -0.00099 -0.00832 -0.00930 1.09830 D39 -3.03136 -0.00003 -0.00106 -0.00846 -0.00951 -3.04087 D40 2.25928 -0.00011 -0.00056 -0.01084 -0.01141 2.24787 D41 -2.01659 -0.00008 -0.00068 -0.01092 -0.01160 -2.02819 D42 0.12764 -0.00006 -0.00075 -0.01107 -0.01181 0.11582 D43 3.01629 0.00003 0.00113 0.00618 0.00731 3.02361 D44 0.25406 -0.00014 0.00082 -0.00456 -0.00373 0.25033 D45 -0.14431 0.00007 0.00061 0.00713 0.00774 -0.13657 D46 -2.90654 -0.00011 0.00030 -0.00361 -0.00330 -2.90985 D47 -0.02264 -0.00003 -0.00042 -0.00013 -0.00055 -0.02319 D48 3.13094 -0.00003 -0.00059 -0.00026 -0.00084 3.13010 D49 3.12127 -0.00004 -0.00013 -0.00287 -0.00300 3.11827 D50 -0.00833 -0.00004 -0.00030 -0.00300 -0.00330 -0.01163 D51 -2.99045 -0.00006 -0.00019 -0.00954 -0.00974 -3.00020 D52 -0.21758 0.00005 -0.00003 0.00032 0.00029 -0.21730 D53 0.14887 -0.00004 -0.00048 -0.00686 -0.00734 0.14153 D54 2.92174 0.00007 -0.00032 0.00300 0.00269 2.92443 D55 3.11244 0.00027 -0.00325 0.00363 0.00037 3.11282 D56 -0.02415 0.00039 -0.00269 0.00824 0.00555 -0.01860 D57 -0.04124 0.00027 -0.00309 0.00377 0.00068 -0.04056 D58 3.10535 0.00039 -0.00252 0.00838 0.00586 3.11121 D59 -2.24163 0.00002 0.00090 0.01075 0.01166 -2.22997 D60 2.01386 0.00002 0.00110 0.01049 0.01158 2.02544 D61 -0.12315 0.00008 0.00089 0.01118 0.01207 -0.11108 D62 0.91272 0.00002 0.00073 0.01060 0.01134 0.92406 D63 -1.11498 0.00002 0.00093 0.01034 0.01126 -1.10372 D64 3.03119 0.00008 0.00073 0.01103 0.01175 3.04295 D65 3.08721 -0.00003 -0.00007 -0.00689 -0.00695 3.08026 D66 0.09771 0.00028 -0.00053 0.01673 0.01619 0.11390 D67 -0.05922 -0.00014 -0.00062 -0.01136 -0.01197 -0.07118 D68 -3.04872 0.00016 -0.00108 0.01226 0.01118 -3.03754 D69 -0.55973 -0.00012 -0.00164 -0.03305 -0.03469 -0.59442 D70 -2.60825 -0.00010 -0.00101 -0.03438 -0.03532 -2.64358 D71 1.61463 -0.00014 -0.00086 -0.03141 -0.03221 1.58242 D72 1.50221 -0.00004 -0.00076 -0.02990 -0.03066 1.47155 D73 -0.54631 -0.00003 -0.00013 -0.03123 -0.03130 -0.57761 D74 -2.60661 -0.00006 0.00002 -0.02826 -0.02818 -2.63479 D75 -2.75499 -0.00001 -0.00098 -0.03364 -0.03467 -2.78965 D76 1.47968 0.00001 -0.00034 -0.03497 -0.03530 1.44438 D77 -0.58062 -0.00003 -0.00020 -0.03200 -0.03219 -0.61281 D78 -1.92468 0.00015 0.00354 0.04729 0.05075 -1.87392 D79 0.21817 0.00009 0.00244 0.04839 0.05080 0.26897 D80 2.28952 0.00026 0.00263 0.04940 0.05203 2.34154 D81 2.30879 -0.00003 0.00275 0.04356 0.04626 2.35505 D82 -1.83155 -0.00009 0.00165 0.04466 0.04631 -1.78524 D83 0.23980 0.00008 0.00184 0.04567 0.04754 0.28733 D84 0.21863 0.00035 0.00223 0.05147 0.05369 0.27231 D85 2.36147 0.00028 0.00114 0.05257 0.05373 2.41520 D86 -1.85037 0.00046 0.00132 0.05358 0.05496 -1.79541 D87 -0.89241 0.00043 -0.00080 0.02709 0.02629 -0.86613 D88 1.29511 0.00026 -0.00039 0.02877 0.02854 1.32365 D89 -3.03714 0.00038 -0.00079 0.02212 0.02116 -3.01598 D90 0.38278 0.00032 -0.00893 -0.00052 -0.00945 0.37333 D91 -1.69826 0.00038 -0.00930 -0.00095 -0.01025 -1.70851 D92 2.56541 -0.00014 -0.00798 -0.00732 -0.01531 2.55010 D93 2.42434 0.00015 -0.00913 -0.00022 -0.00935 2.41499 D94 0.34331 0.00021 -0.00950 -0.00065 -0.01015 0.33316 D95 -1.67621 -0.00031 -0.00818 -0.00702 -0.01520 -1.69142 D96 -1.70483 0.00032 -0.01310 0.00087 -0.01222 -1.71704 D97 2.49732 0.00038 -0.01347 0.00044 -0.01302 2.48431 D98 0.47780 -0.00014 -0.01215 -0.00593 -0.01807 0.45973 D99 -2.87997 0.00006 0.00960 0.01062 0.02023 -2.85974 D100 -0.76600 -0.00023 0.00928 0.00517 0.01446 -0.75154 D101 1.36104 -0.00005 0.00893 0.00618 0.01512 1.37616 D102 1.37847 -0.00020 0.00902 0.00706 0.01608 1.39454 D103 -2.79075 -0.00049 0.00869 0.00161 0.01030 -2.78045 D104 -0.66371 -0.00031 0.00834 0.00262 0.01097 -0.65274 D105 -0.77299 0.00007 0.01281 0.01221 0.02502 -0.74796 D106 1.34098 -0.00021 0.01248 0.00676 0.01925 1.36023 D107 -2.81516 -0.00003 0.01213 0.00778 0.01991 -2.79525 D108 2.64578 -0.00123 0.02372 -0.09066 -0.06692 2.57885 D109 -1.52551 -0.00123 0.02574 -0.09073 -0.06503 -1.59054 D110 0.50232 -0.00092 0.02320 -0.09083 -0.06760 0.43473 D111 2.81206 -0.00012 0.00095 0.00448 0.00547 2.81754 D112 0.70429 -0.00027 0.00220 0.00366 0.00588 0.71017 D113 -1.36902 -0.00011 0.00048 0.00275 0.00324 -1.36578 D114 -1.41932 -0.00003 -0.00104 0.00839 0.00735 -1.41197 D115 2.75609 -0.00018 0.00020 0.00757 0.00775 2.76385 D116 0.68278 -0.00002 -0.00151 0.00667 0.00511 0.68790 D117 0.72896 -0.00001 0.00244 0.00774 0.01020 0.73916 D118 -1.37882 -0.00017 0.00369 0.00691 0.01060 -1.36821 D119 2.83106 -0.00001 0.00197 0.00601 0.00796 2.83902 D120 1.19431 0.00033 0.00254 0.04567 0.04820 1.24251 D121 -0.99317 0.00022 0.00261 0.03991 0.04246 -0.95071 D122 -2.99270 0.00030 0.00126 0.04528 0.04661 -2.94609 D123 2.23351 -0.00010 0.00643 0.00418 0.01060 2.24411 D124 0.08139 -0.00014 0.00634 0.00178 0.00811 0.08951 D125 -2.00263 -0.00020 0.00728 0.00016 0.00743 -1.99521 D126 -1.96650 -0.00008 0.00743 0.00135 0.00877 -1.95773 D127 2.16457 -0.00012 0.00733 -0.00104 0.00628 2.17085 D128 0.08055 -0.00018 0.00827 -0.00266 0.00559 0.08614 D129 0.08831 -0.00032 0.00709 -0.00057 0.00652 0.09483 D130 -2.06381 -0.00036 0.00699 -0.00296 0.00403 -2.05978 D131 2.13535 -0.00042 0.00793 -0.00458 0.00335 2.13870 D132 1.31501 0.00008 -0.00517 0.07680 0.07163 1.38665 D133 -0.86160 0.00031 -0.00604 0.08457 0.07855 -0.78305 D134 -2.83138 0.00049 -0.00652 0.08356 0.07704 -2.75435 D135 0.93043 0.00014 0.00631 -0.04886 -0.04256 0.88787 D136 3.04347 0.00024 0.00652 -0.04746 -0.04096 3.00252 D137 -1.14626 0.00045 0.00535 -0.04221 -0.03686 -1.18312 D138 -1.18901 0.00003 0.00562 -0.05131 -0.04581 -1.23482 D139 0.92403 0.00013 0.00583 -0.04991 -0.04420 0.87983 D140 3.01749 0.00034 0.00467 -0.04465 -0.04011 2.97738 D141 3.02602 -0.00009 0.00505 -0.05086 -0.04568 2.98034 D142 -1.14412 0.00001 0.00526 -0.04946 -0.04408 -1.18820 D143 0.94934 0.00022 0.00409 -0.04420 -0.03998 0.90935 D144 -1.86323 -0.00011 -0.00487 -0.04496 -0.04980 -1.91304 D145 0.19478 -0.00012 -0.00305 -0.04459 -0.04769 0.14709 D146 2.30943 0.00020 -0.00256 -0.04397 -0.04653 2.26290 D147 -2.82974 0.00051 0.02301 0.01051 0.03352 -2.79622 D148 1.33873 0.00045 0.02230 0.01216 0.03447 1.37320 D149 -0.75545 0.00090 0.02651 0.01820 0.04471 -0.71074 D150 1.34893 0.00065 0.02601 0.01317 0.03918 1.38811 D151 -0.76578 0.00059 0.02529 0.01483 0.04013 -0.72566 D152 -2.85997 0.00105 0.02951 0.02087 0.05037 -2.80960 D153 -0.70124 0.00067 0.02543 0.01167 0.03710 -0.66414 D154 -2.81596 0.00061 0.02472 0.01333 0.03805 -2.77791 D155 1.37305 0.00107 0.02894 0.01936 0.04829 1.42133 D156 -1.26155 -0.00024 -0.00076 -0.00907 -0.00982 -1.27137 D157 0.75303 -0.00005 -0.00271 -0.00545 -0.00813 0.74490 D158 2.90605 -0.00032 -0.00374 -0.00655 -0.01029 2.89576 D159 2.94068 -0.00020 0.00552 0.01613 0.02166 2.96234 D160 -0.19783 -0.00010 0.00767 0.03987 0.04756 -0.15027 D161 -1.21186 -0.00018 0.00471 0.01588 0.02061 -1.19125 D162 1.93281 -0.00007 0.00685 0.03963 0.04651 1.97932 D163 0.81307 -0.00014 0.00593 0.01769 0.02358 0.83665 D164 -2.32544 -0.00003 0.00808 0.04143 0.04948 -2.27596 D165 1.50726 0.00012 0.00290 0.02164 0.02456 1.53182 D166 -0.55332 0.00009 0.00287 0.02334 0.02629 -0.52703 D167 -2.71263 0.00021 0.00257 0.02123 0.02385 -2.68878 D168 1.61302 -0.00002 -0.00489 -0.01698 -0.02187 1.59115 D169 -1.14724 -0.00010 -0.00514 -0.02720 -0.03234 -1.17958 D170 -2.54511 -0.00004 -0.00425 -0.01714 -0.02140 -2.56651 D171 0.97782 -0.00011 -0.00450 -0.02737 -0.03187 0.94595 D172 -0.47795 -0.00003 -0.00530 -0.01508 -0.02038 -0.49833 D173 3.04498 -0.00010 -0.00555 -0.02531 -0.03085 3.01413 D174 1.51314 -0.00000 -0.00244 0.00053 -0.00192 1.51122 D175 -0.51858 0.00015 -0.00340 0.00506 0.00165 -0.51693 D176 -2.66278 0.00002 -0.00253 0.00122 -0.00131 -2.66409 D177 1.79986 0.00110 -0.00620 0.09174 0.08554 1.88539 D178 -0.27753 0.00120 -0.00667 0.09411 0.08744 -0.19009 D179 -2.37248 0.00088 -0.00610 0.08901 0.08292 -2.28956 D180 -1.86196 -0.00050 0.01591 0.00751 0.02343 -1.83853 D181 0.21526 0.00007 0.01565 0.01058 0.02620 0.24146 D182 2.30469 -0.00044 0.01393 0.00170 0.01566 2.32035 D183 2.96481 -0.00010 -0.00039 -0.00910 -0.00950 2.95532 D184 0.74545 0.00020 -0.00140 -0.00499 -0.00640 0.73906 D185 -1.45660 -0.00034 0.00066 -0.01065 -0.00998 -1.46658 D186 -1.69805 0.00000 -0.00010 -0.00278 -0.00288 -1.70094 D187 0.52552 -0.00010 -0.00034 -0.00485 -0.00519 0.52033 D188 2.73693 0.00031 -0.00120 0.00121 0.00001 2.73694 D189 3.12961 -0.00000 0.00206 0.00024 0.00230 3.13191 D190 0.88780 0.00012 -0.00083 0.00238 0.00155 0.88934 D191 -0.96310 -0.00005 0.00042 -0.00152 -0.00110 -0.96420 D192 0.01697 0.00029 0.00233 -0.00088 0.00145 0.01843 D193 -2.25718 -0.00014 0.00047 -0.00403 -0.00356 -2.26074 D194 2.14423 0.00040 0.00523 -0.00138 0.00384 2.14808 D195 -3.01671 -0.00012 -0.00771 -0.03890 -0.04660 -3.06332 D196 -1.16003 -0.00006 -0.00852 -0.03844 -0.04697 -1.20700 D197 1.05569 -0.00026 -0.00690 -0.03943 -0.04633 1.00936 D198 3.09481 -0.00032 -0.00303 -0.01033 -0.01337 3.08145 D199 0.89381 -0.00013 -0.00570 -0.00785 -0.01355 0.88026 D200 -1.30688 -0.00005 -0.00418 -0.00791 -0.01208 -1.31896 D201 2.70898 0.00048 -0.00095 0.00604 0.00511 2.71409 D202 0.44625 0.00046 -0.00393 0.00509 0.00116 0.44741 D203 -1.78481 0.00068 0.00247 0.00563 0.00807 -1.77674 D204 -2.11664 -0.00069 0.00397 -0.02412 -0.02016 -2.13679 D205 0.06670 -0.00066 0.00399 -0.02698 -0.02299 0.04371 D206 2.30180 -0.00061 0.00454 -0.02774 -0.02320 2.27860 D207 2.77930 0.00021 -0.00146 0.01494 0.01346 2.79275 D208 -1.33423 0.00025 0.00122 0.01474 0.01594 -1.31829 D209 0.94256 0.00041 -0.00563 0.01667 0.01108 0.95363 Item Value Threshold Converged? Maximum Force 0.002449 0.002500 YES RMS Force 0.000337 0.001667 YES Maximum Displacement 1.146926 0.010000 NO RMS Displacement 0.261983 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.356769 5.498525 -1.791792 2 1 0 1.384608 0.751707 -0.015174 3 1 0 -8.861257 -1.823058 1.084172 4 1 0 -6.462453 -1.981515 0.661176 5 1 0 -6.148262 2.134792 -0.054172 6 1 0 -9.905292 0.351727 0.250847 7 1 0 -9.433788 0.598406 1.921523 8 1 0 4.878473 -2.278217 0.480681 9 1 0 -2.794582 0.061158 2.115576 10 1 0 3.726953 -0.241963 1.042956 11 1 0 -4.256835 1.630459 1.158728 12 1 0 4.526841 -1.948872 -2.318672 13 1 0 -2.470384 -1.211189 -0.636253 14 1 0 4.955585 1.070492 -1.426277 15 1 0 -4.807248 -0.044324 -1.207470 16 1 0 3.222476 -3.620187 -1.053598 17 1 0 2.422369 -2.328181 -0.119644 18 1 0 -2.886509 -2.689045 1.985378 19 1 0 -1.282904 -2.098005 1.469146 20 1 0 1.284144 6.917954 -0.575614 21 1 0 0.366210 5.513570 -0.125934 22 1 0 -10.243071 4.074938 0.405613 23 1 0 -10.533953 2.416383 0.821575 24 1 0 6.902923 -1.477768 -0.027547 25 1 0 -1.011010 0.270736 -0.016859 26 1 0 -2.469202 2.093606 -0.422436 27 6 0 4.479586 4.972873 -1.420027 28 6 0 1.870671 1.698596 -0.210947 29 6 0 2.286147 3.761969 -0.515587 30 6 0 3.458057 3.093444 -0.877865 31 6 0 2.313855 5.165967 -0.646634 32 6 0 -8.293033 -0.918056 0.890196 33 6 0 -6.979267 -1.031939 0.659956 34 6 0 -6.774500 1.307561 0.263525 35 6 0 -8.090868 1.525093 0.481236 36 6 0 -8.561601 2.920307 0.288361 37 6 0 -9.022598 0.405071 0.912872 38 6 0 4.994055 -1.472540 -0.259835 39 6 0 -2.654170 0.123820 1.030184 40 6 0 4.557547 -0.107396 0.341247 41 6 0 -3.796087 0.977988 0.405806 42 6 0 3.986078 -1.620014 -1.424953 43 6 0 -2.895586 -1.242533 0.376326 44 6 0 4.084586 0.657441 -0.903418 45 6 0 -4.806522 -0.083751 -0.106417 46 6 0 2.862012 -2.587814 -1.087819 47 6 0 -2.276751 -2.393862 1.127863 48 7 0 4.589541 3.642846 -1.333020 49 7 0 3.432154 5.753325 -1.110853 50 7 0 1.303659 2.874131 -0.106864 51 7 0 3.183117 1.753584 -0.664155 52 7 0 -6.158203 0.082482 0.420177 53 7 0 1.260939 5.947935 -0.296916 54 7 0 -9.907606 3.125891 0.477350 55 8 0 7.364374 1.352414 2.576521 56 8 0 5.472173 -0.077987 3.380803 57 8 0 -0.423535 -2.188915 -3.098172 58 8 0 -1.268990 -5.804545 -0.319651 59 8 0 -7.822293 3.851874 -0.030621 60 8 0 7.273717 -1.153599 1.817134 61 8 0 -0.003631 -1.265405 -0.731964 62 8 0 0.090491 -4.320178 1.367303 63 8 0 3.406437 -0.329197 -1.665785 64 8 0 -4.314226 -1.353293 0.315754 65 8 0 6.291410 -1.453718 -0.793298 66 8 0 -1.365085 0.655021 0.806665 67 8 0 -3.320980 1.712173 -0.702092 68 8 0 5.584548 0.659130 0.982454 69 8 0 1.852467 -2.501893 -2.125049 70 8 0 -2.158521 -3.546927 0.241678 71 8 0 -0.054923 -3.843161 -1.197304 72 15 0 6.500002 0.071683 2.157907 73 15 0 0.325150 -2.334613 -1.700690 74 15 0 -0.790012 -4.357637 0.182657 75 1 0 8.142962 1.468708 2.006081 76 1 0 5.778330 -0.737341 4.026143 77 1 0 -0.204861 -2.884140 -3.742025 78 1 0 -0.906471 -6.489919 0.266288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0729707 0.0279538 0.0224239 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7398.0962196375 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62241829 A.U. after 12 cycles Convg = 0.7780D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010537648 RMS 0.001139933 Step number 27 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.81D-01 RLast= 4.11D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.05852 0.00263 0.00289 0.00335 0.00491 Eigenvalues --- 0.00601 0.00721 0.00970 0.01151 0.01290 Eigenvalues --- 0.01361 0.01546 0.01728 0.01840 0.01923 Eigenvalues --- 0.01985 0.02048 0.02096 0.02189 0.02216 Eigenvalues --- 0.02229 0.02269 0.02287 0.02328 0.02378 Eigenvalues --- 0.02383 0.02554 0.02601 0.02631 0.02719 Eigenvalues --- 0.02787 0.02869 0.02882 0.02951 0.03202 Eigenvalues --- 0.03228 0.03423 0.03495 0.03679 0.03748 Eigenvalues --- 0.03920 0.04273 0.04365 0.04477 0.04664 Eigenvalues --- 0.04748 0.04854 0.04938 0.04992 0.05073 Eigenvalues --- 0.05120 0.05263 0.05328 0.05403 0.05431 Eigenvalues --- 0.05486 0.05512 0.05520 0.05546 0.05593 Eigenvalues --- 0.05671 0.05694 0.05742 0.05825 0.05960 Eigenvalues --- 0.06015 0.06179 0.06440 0.06688 0.06916 Eigenvalues --- 0.07123 0.07481 0.07625 0.07666 0.08425 Eigenvalues --- 0.08471 0.09597 0.09958 0.10119 0.10447 Eigenvalues --- 0.11123 0.11682 0.11893 0.12804 0.13615 Eigenvalues --- 0.13803 0.14068 0.14242 0.14303 0.14640 Eigenvalues --- 0.14897 0.15119 0.15313 0.15420 0.15665 Eigenvalues --- 0.15921 0.15972 0.15988 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16016 0.16024 0.16063 0.16254 0.16341 Eigenvalues --- 0.16767 0.17005 0.17141 0.17621 0.18215 Eigenvalues --- 0.18765 0.19789 0.20212 0.20272 0.21081 Eigenvalues --- 0.21506 0.21650 0.21837 0.21926 0.21974 Eigenvalues --- 0.22200 0.22542 0.22833 0.22968 0.23369 Eigenvalues --- 0.23555 0.23593 0.23741 0.24414 0.24742 Eigenvalues --- 0.24814 0.24985 0.24994 0.24998 0.25014 Eigenvalues --- 0.25099 0.25150 0.25451 0.25533 0.25767 Eigenvalues --- 0.26642 0.27308 0.27733 0.28178 0.28252 Eigenvalues --- 0.28552 0.29416 0.33783 0.33927 0.34062 Eigenvalues --- 0.34094 0.34099 0.34210 0.34238 0.34265 Eigenvalues --- 0.34289 0.34348 0.34382 0.34433 0.34474 Eigenvalues --- 0.34527 0.34634 0.36884 0.36996 0.37790 Eigenvalues --- 0.38241 0.38970 0.39777 0.40150 0.40306 Eigenvalues --- 0.40822 0.41632 0.42067 0.43234 0.44010 Eigenvalues --- 0.44056 0.44651 0.48380 0.48470 0.48644 Eigenvalues --- 0.49396 0.49519 0.50312 0.50568 0.50960 Eigenvalues --- 0.51287 0.51619 0.51855 0.51987 0.53065 Eigenvalues --- 0.53354 0.53578 0.55073 0.55472 0.55703 Eigenvalues --- 0.56502 0.57424 0.58102 0.60847 0.61103 Eigenvalues --- 0.61136 0.61839 0.62053 0.64586 0.65164 Eigenvalues --- 0.71514 0.76674 0.76808 0.76846 0.77912 Eigenvalues --- 0.81715 0.89320 0.91736 0.94386 0.94669 Eigenvalues --- 0.95867 0.98677 0.99319 0.99447 0.99757 Eigenvalues --- 1.00457 1.01045 1.131731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.058518 Eigenvector: 1 R1 0.00355 R2 0.00170 R3 0.00099 R4 0.00403 R5 -0.00377 R6 0.00055 R7 0.00087 R8 -0.00555 R9 0.00321 R10 -0.00121 R11 -0.00856 R12 -0.00256 R13 0.00709 R14 -0.00465 R15 0.00019 R16 -0.00007 R17 -0.00280 R18 0.00228 R19 0.00234 R20 0.00234 R21 0.00238 R22 0.00313 R23 0.00417 R24 -0.00082 R25 0.01350 R26 0.00492 R27 0.00151 R28 0.00049 R29 -0.00074 R30 0.00797 R31 -0.00434 R32 -0.00029 R33 0.00052 R34 -0.00265 R35 0.00246 R36 0.00145 R37 0.00257 R38 0.00103 R39 0.00382 R40 -0.00392 R41 0.00590 R42 -0.00167 R43 -0.00523 R44 -0.00173 R45 -0.00300 R46 0.00539 R47 -0.00139 R48 0.00299 R49 0.01096 R50 0.00149 R51 0.00333 R52 -0.00423 R53 -0.00943 R54 -0.00319 R55 -0.00193 R56 -0.01041 R57 -0.00682 R58 -0.00676 R59 -0.00457 R60 -0.00151 R61 -0.00817 R62 -0.00112 R63 -0.01374 R64 0.00323 R65 0.00071 R66 -0.01586 R67 -0.00285 R68 -0.00290 R69 -0.00562 R70 -0.00021 R71 -0.00801 R72 -0.00309 R73 -0.00598 R74 -0.00236 R75 -0.00140 R76 0.00317 R77 -0.00242 R78 -0.01455 R79 -0.00988 R80 0.00187 R81 -0.01957 R82 -0.02817 A1 0.00043 A2 -0.00031 A3 -0.00011 A4 -0.00339 A5 0.00763 A6 -0.00316 A7 -0.00351 A8 -0.00107 A9 0.00516 A10 0.00648 A11 0.00345 A12 -0.00997 A13 0.00124 A14 -0.00013 A15 -0.00141 A16 -0.00326 A17 -0.00444 A18 0.00765 A19 0.00419 A20 -0.00396 A21 -0.00029 A22 -0.01056 A23 0.00403 A24 0.00653 A25 -0.01090 A26 -0.00009 A27 0.01108 A28 -0.01041 A29 0.01148 A30 -0.00109 A31 -0.00197 A32 0.00727 A33 0.00128 A34 -0.00370 A35 0.00414 A36 -0.00664 A37 0.01293 A38 0.01980 A39 -0.00851 A40 -0.00638 A41 -0.02290 A42 0.00621 A43 0.01069 A44 -0.04810 A45 0.05746 A46 0.02800 A47 -0.08868 A48 0.03522 A49 -0.00735 A50 -0.00791 A51 -0.02106 A52 0.00718 A53 0.05860 A54 -0.03065 A55 0.01234 A56 0.01027 A57 -0.00332 A58 -0.00006 A59 -0.03403 A60 0.01504 A61 0.02679 A62 -0.04780 A63 -0.02484 A64 0.02284 A65 0.01161 A66 0.01163 A67 0.03842 A68 0.04010 A69 0.00646 A70 -0.03690 A71 -0.02085 A72 -0.02720 A73 -0.00237 A74 -0.00516 A75 -0.02167 A76 -0.01481 A77 0.00957 A78 0.03354 A79 0.00877 A80 0.00453 A81 0.01163 A82 0.00825 A83 -0.01690 A84 -0.01657 A85 0.00186 A86 -0.00159 A87 0.00798 A88 0.01595 A89 0.00619 A90 -0.03059 A91 0.00136 A92 -0.02720 A93 0.00244 A94 0.00675 A95 0.00505 A96 0.01209 A97 -0.00328 A98 -0.00100 A99 0.00366 A100 -0.00243 A101 0.03012 A102 -0.02779 A103 -0.00438 A104 -0.00646 A105 0.01703 A106 0.00445 A107 0.00554 A108 0.00350 A109 -0.00079 A110 -0.00387 A111 -0.00096 A112 -0.00602 A113 -0.00634 A114 0.00284 A115 0.00850 A116 -0.00789 A117 0.02142 A118 -0.01428 A119 -0.08906 A120 -0.02175 A121 0.04106 A122 0.01664 A123 -0.01031 A124 -0.09133 A125 -0.00425 A126 -0.00451 A127 -0.00074 A128 0.00378 A129 0.00428 A130 0.00128 A131 0.01162 A132 -0.00265 A133 -0.00487 A134 0.03045 A135 -0.03156 A136 -0.00542 A137 -0.00460 A138 0.04107 A139 0.02756 A140 -0.00298 A141 0.01400 A142 -0.07526 D1 -0.01564 D2 0.02368 D3 0.01478 D4 -0.02434 D5 0.00060 D6 0.02776 D7 0.02163 D8 0.02680 D9 -0.00399 D10 0.00118 D11 -0.01612 D12 0.00478 D13 0.01901 D14 0.03991 D15 0.01558 D16 0.03157 D17 -0.02889 D18 -0.01290 D19 -0.04189 D20 0.00107 D21 -0.00205 D22 -0.02772 D23 -0.02151 D24 -0.02550 D25 -0.00029 D26 -0.00429 D27 0.00184 D28 -0.01357 D29 -0.02619 D30 0.00836 D31 -0.01024 D32 0.02430 D33 -0.00010 D34 0.00353 D35 -0.00486 D36 -0.00122 D37 -0.01414 D38 -0.01444 D39 -0.01620 D40 -0.00939 D41 -0.00969 D42 -0.01145 D43 0.01640 D44 -0.00579 D45 0.01313 D46 -0.00906 D47 -0.01319 D48 -0.02223 D49 0.00545 D50 -0.00359 D51 0.00792 D52 0.02460 D53 -0.01034 D54 0.00634 D55 -0.01188 D56 -0.00970 D57 -0.00286 D58 -0.00068 D59 0.00853 D60 0.00764 D61 0.01408 D62 -0.00093 D63 -0.00182 D64 0.00462 D65 -0.01733 D66 0.02025 D67 -0.01936 D68 0.01822 D69 -0.01613 D70 -0.00762 D71 -0.00447 D72 0.00876 D73 0.01727 D74 0.02042 D75 0.00263 D76 0.01114 D77 0.01429 D78 0.00135 D79 -0.02529 D80 0.00975 D81 -0.01861 D82 -0.04525 D83 -0.01021 D84 0.00790 D85 -0.01874 D86 0.01630 D87 0.05307 D88 0.04561 D89 0.02950 D90 -0.01537 D91 -0.03352 D92 -0.03554 D93 -0.05163 D94 -0.06978 D95 -0.07180 D96 -0.03774 D97 -0.05589 D98 -0.05791 D99 0.07333 D100 0.12761 D101 0.05893 D102 0.06650 D103 0.12079 D104 0.05210 D105 0.13716 D106 0.19145 D107 0.12276 D108 0.25670 D109 0.25477 D110 0.25273 D111 0.01555 D112 0.03445 D113 -0.00562 D114 0.00743 D115 0.02632 D116 -0.01374 D117 0.06450 D118 0.08340 D119 0.04333 D120 0.02675 D121 0.00936 D122 -0.01304 D123 0.04716 D124 0.02921 D125 0.05640 D126 0.06674 D127 0.04879 D128 0.07597 D129 0.03446 D130 0.01651 D131 0.04370 D132 -0.04272 D133 -0.03113 D134 -0.02161 D135 -0.08154 D136 -0.06946 D137 -0.07117 D138 -0.09791 D139 -0.08582 D140 -0.08753 D141 -0.13313 D142 -0.12104 D143 -0.12275 D144 -0.02774 D145 -0.00277 D146 0.03790 D147 -0.13417 D148 -0.12305 D149 -0.14037 D150 -0.18743 D151 -0.17631 D152 -0.19363 D153 -0.11631 D154 -0.10519 D155 -0.12250 D156 -0.03617 D157 0.00027 D158 -0.07324 D159 0.04383 D160 0.04941 D161 0.02703 D162 0.03261 D163 0.05383 D164 0.05940 D165 0.00427 D166 0.01211 D167 0.00667 D168 -0.03053 D169 -0.04845 D170 -0.00964 D171 -0.02755 D172 -0.03712 D173 -0.05503 D174 -0.04962 D175 -0.05674 D176 -0.04720 D177 0.06297 D178 0.05250 D179 0.04809 D180 0.13583 D181 0.14174 D182 0.16022 D183 -0.01864 D184 -0.01726 D185 -0.01553 D186 0.00101 D187 -0.00561 D188 0.00182 D189 0.03660 D190 -0.00764 D191 0.00062 D192 0.06549 D193 0.03766 D194 0.09950 D195 -0.12929 D196 -0.13281 D197 -0.12380 D198 -0.05735 D199 -0.09079 D200 -0.06504 D201 -0.10278 D202 -0.13043 D203 -0.08144 D204 -0.02665 D205 -0.03527 D206 -0.02055 D207 0.00054 D208 0.01929 D209 -0.03421 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81553 0.61225 -0.03404 -0.14051 -0.14885 DIIS coeff's: -0.10439 Cosine: 0.740 > 0.620 Length: 1.328 GDIIS step was calculated using 6 of the last 27 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.25831787 RMS(Int)= 0.00381843 Iteration 2 RMS(Cart)= 0.01519425 RMS(Int)= 0.00008267 Iteration 3 RMS(Cart)= 0.00005487 RMS(Int)= 0.00008186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05622 0.00005 -0.00007 -0.00016 -0.00023 2.05599 R2 2.04508 -0.00069 0.00004 -0.00151 -0.00148 2.04361 R3 2.05236 0.00002 -0.00015 -0.00051 -0.00066 2.05171 R4 2.04300 0.00003 -0.00002 -0.00049 -0.00051 2.04248 R5 2.05052 -0.00006 -0.00021 -0.00064 -0.00084 2.04968 R6 2.08750 0.00000 -0.00002 0.00014 0.00013 2.08763 R7 2.09055 0.00010 -0.00005 0.00046 0.00041 2.09096 R8 2.07942 -0.00000 0.00010 -0.00010 0.00001 2.07943 R9 2.07157 0.00005 0.00027 -0.00013 0.00015 2.07172 R10 2.07043 0.00012 -0.00028 0.00051 0.00023 2.07066 R11 2.07431 -0.00003 -0.00018 -0.00029 -0.00047 2.07384 R12 2.06949 0.00007 -0.00033 0.00010 -0.00023 2.06926 R13 2.07620 -0.00012 0.00101 0.00064 0.00166 2.07786 R14 2.07236 -0.00017 -0.00017 -0.00075 -0.00093 2.07143 R15 2.08202 -0.00008 0.00006 -0.00018 -0.00013 2.08190 R16 2.06742 -0.00013 0.00005 -0.00069 -0.00064 2.06677 R17 2.06842 0.00004 -0.00032 -0.00004 -0.00036 2.06805 R18 2.06514 -0.00003 -0.00001 -0.00004 -0.00005 2.06509 R19 2.06295 -0.00031 0.00039 -0.00044 -0.00005 2.06290 R20 1.90773 -0.00005 0.00003 -0.00030 -0.00028 1.90746 R21 1.90708 -0.00007 0.00004 -0.00035 -0.00031 1.90676 R22 1.90701 0.00006 -0.00010 -0.00026 -0.00036 1.90665 R23 1.90310 0.00013 -0.00011 -0.00012 -0.00022 1.90288 R24 1.85241 0.00022 -0.00023 0.00139 0.00116 1.85358 R25 1.84307 -0.00088 0.00102 -0.00018 0.00084 1.84392 R26 1.84113 0.00111 0.00011 0.00267 0.00277 1.84390 R27 2.52732 0.00002 0.00009 0.00012 0.00021 2.52752 R28 2.53661 -0.00012 0.00005 -0.00035 -0.00030 2.53631 R29 2.47418 0.00028 0.00014 0.00047 0.00060 2.47478 R30 2.62593 0.00025 0.00025 0.00045 0.00073 2.62666 R31 2.63990 -0.00016 -0.00025 -0.00021 -0.00048 2.63942 R32 2.66522 0.00003 -0.00022 0.00010 -0.00013 2.66509 R33 2.61889 0.00004 0.00005 -0.00015 -0.00016 2.61873 R34 2.52776 0.00010 -0.00012 0.00019 0.00007 2.52783 R35 2.61609 0.00034 -0.00014 0.00027 0.00017 2.61625 R36 2.54313 0.00011 0.00012 0.00033 0.00045 2.54358 R37 2.56503 -0.00008 0.00018 -0.00039 -0.00021 2.56482 R38 2.52967 -0.00001 0.00009 -0.00004 0.00005 2.52972 R39 2.85558 -0.00007 0.00019 -0.00020 -0.00002 2.85556 R40 2.65476 -0.00012 -0.00018 -0.00012 -0.00029 2.65448 R41 2.55466 0.00017 -0.00007 0.00033 0.00026 2.55492 R42 2.60836 -0.00026 0.00006 -0.00069 -0.00062 2.60774 R43 2.80636 -0.00020 0.00016 -0.00070 -0.00053 2.80583 R44 2.87144 -0.00021 0.00024 -0.00096 -0.00074 2.87070 R45 2.59775 0.00008 0.00019 -0.00003 0.00015 2.59790 R46 2.32685 0.00000 -0.00003 0.00004 0.00001 2.32687 R47 2.93696 -0.00062 0.00012 -0.00239 -0.00236 2.93460 R48 2.92466 -0.00005 0.00076 -0.00084 -0.00022 2.92444 R49 2.65106 0.00109 -0.00173 0.00315 0.00143 2.65248 R50 2.94180 -0.00011 -0.00117 -0.00105 -0.00225 2.93956 R51 2.89858 0.00227 -0.00024 0.00033 0.00013 2.89871 R52 2.66838 -0.00146 0.00051 -0.00102 -0.00051 2.66787 R53 2.90174 -0.00001 0.00003 -0.00096 -0.00085 2.90088 R54 2.70794 -0.00044 0.00022 0.00022 0.00044 2.70839 R55 2.93403 0.00027 -0.00025 0.00002 -0.00027 2.93376 R56 2.66725 0.00019 -0.00147 0.00082 -0.00065 2.66660 R57 2.87451 0.00145 -0.00004 0.00363 0.00359 2.87810 R58 2.71239 0.00047 0.00020 0.00014 0.00036 2.71275 R59 2.84924 0.00164 0.00089 0.00287 0.00376 2.85300 R60 2.69144 -0.00024 -0.00112 -0.00045 -0.00154 2.68989 R61 2.71977 -0.00010 0.00016 -0.00255 -0.00239 2.71739 R62 2.68218 0.00088 0.00121 0.00346 0.00482 2.68700 R63 2.75924 -0.00022 -0.00098 -0.00269 -0.00367 2.75557 R64 2.69398 0.00080 0.00057 0.00547 0.00605 2.70003 R65 2.74004 0.00066 0.00013 0.00141 0.00154 2.74158 R66 2.75723 0.00325 -0.00038 0.00039 0.00001 2.75723 R67 3.02512 0.00048 -0.00028 -0.00011 -0.00039 3.02473 R68 1.83715 -0.00008 -0.00008 -0.00053 -0.00061 1.83654 R69 3.03200 0.00082 -0.00070 -0.00047 -0.00117 3.03083 R70 1.83697 -0.00003 -0.00018 -0.00068 -0.00086 1.83611 R71 3.00859 0.00042 -0.00052 -0.00015 -0.00066 3.00793 R72 1.83771 -0.00011 -0.00003 -0.00064 -0.00067 1.83704 R73 3.03257 -0.00083 -0.00022 -0.00159 -0.00182 3.03075 R74 1.83652 -0.00013 -0.00013 -0.00084 -0.00097 1.83555 R75 2.81314 -0.00011 0.00026 0.00039 0.00065 2.81379 R76 2.79637 -0.00189 0.00048 0.00036 0.00084 2.79721 R77 2.79019 -0.00011 -0.00009 -0.00025 -0.00034 2.78986 R78 3.02642 -0.00133 -0.00049 -0.00359 -0.00408 3.02234 R79 3.01218 -0.00014 -0.00078 -0.00112 -0.00190 3.01028 R80 3.00790 0.00276 0.00009 0.00109 0.00118 3.00908 R81 3.08990 -0.00345 -0.00049 -0.00412 -0.00461 3.08529 R82 3.11050 0.00251 -0.00094 -0.00093 -0.00187 3.10863 A1 2.02236 0.00001 0.00006 0.00005 0.00008 2.02245 A2 2.01183 -0.00001 0.00015 -0.00013 0.00000 2.01183 A3 2.24899 -0.00000 -0.00014 0.00008 -0.00009 2.24890 A4 2.18547 0.00015 -0.00053 0.00031 -0.00027 2.18520 A5 2.11511 0.00004 0.00094 0.00030 0.00119 2.11630 A6 1.98169 -0.00019 -0.00050 -0.00009 -0.00055 1.98114 A7 2.02174 -0.00004 0.00017 -0.00015 0.00003 2.02176 A8 1.94403 -0.00002 -0.00028 -0.00013 -0.00045 1.94358 A9 2.31730 0.00006 0.00014 0.00028 0.00040 2.31771 A10 2.21591 -0.00001 -0.00002 0.00001 -0.00004 2.21588 A11 1.83022 0.00011 0.00029 0.00043 0.00076 1.83098 A12 2.23705 -0.00010 -0.00024 -0.00044 -0.00072 2.23632 A13 2.07471 0.00008 -0.00008 0.00022 0.00014 2.07485 A14 2.13449 0.00001 0.00002 0.00029 0.00030 2.13480 A15 2.07377 -0.00008 0.00003 -0.00047 -0.00044 2.07334 A16 2.06383 0.00002 -0.00016 -0.00011 -0.00025 2.06358 A17 2.06502 -0.00002 0.00007 -0.00020 -0.00010 2.06492 A18 2.15424 0.00000 0.00010 0.00032 0.00038 2.15462 A19 2.14562 -0.00007 -0.00003 -0.00059 -0.00062 2.14500 A20 2.00155 -0.00010 0.00008 -0.00043 -0.00034 2.00121 A21 2.13585 0.00018 -0.00004 0.00101 0.00095 2.13681 A22 2.07882 -0.00019 -0.00029 -0.00130 -0.00159 2.07724 A23 2.04000 0.00017 0.00020 0.00123 0.00144 2.04144 A24 2.16436 0.00002 0.00010 0.00007 0.00015 2.16451 A25 2.02519 0.00019 -0.00067 0.00054 -0.00011 2.02508 A26 2.12259 0.00014 -0.00002 0.00136 0.00129 2.12388 A27 2.13534 -0.00033 0.00069 -0.00187 -0.00116 2.13418 A28 2.01863 -0.00027 0.00013 -0.00156 -0.00143 2.01721 A29 2.15809 0.00023 -0.00012 0.00132 0.00120 2.15930 A30 2.10641 0.00004 -0.00001 0.00020 0.00019 2.10660 A31 1.83160 -0.00005 0.00018 -0.00045 -0.00027 1.83133 A32 1.91189 0.00018 -0.00018 0.00191 0.00176 1.91364 A33 1.93406 -0.00007 0.00025 -0.00135 -0.00108 1.93298 A34 1.92427 -0.00000 -0.00028 -0.00090 -0.00116 1.92311 A35 1.93702 0.00012 -0.00018 0.00104 0.00088 1.93791 A36 1.92314 -0.00016 0.00019 -0.00025 -0.00012 1.92301 A37 1.93195 0.00032 0.00175 0.00753 0.00950 1.94145 A38 1.94813 -0.00032 0.00190 0.00372 0.00582 1.95395 A39 1.94214 0.00018 -0.00033 -0.00005 -0.00049 1.94165 A40 1.76393 0.00060 -0.00148 -0.00255 -0.00473 1.75920 A41 1.97688 -0.00091 -0.00166 -0.00467 -0.00622 1.97067 A42 1.89368 0.00014 -0.00019 -0.00430 -0.00437 1.88932 A43 1.91190 0.00024 -0.00048 0.00471 0.00431 1.91621 A44 1.92942 -0.00064 -0.00119 -0.00905 -0.01022 1.91920 A45 1.87043 -0.00042 0.00411 0.00415 0.00825 1.87867 A46 1.77455 0.00031 -0.00091 0.00451 0.00349 1.77803 A47 1.98205 -0.00117 -0.00473 -0.01235 -0.01702 1.96502 A48 1.99469 0.00166 0.00279 0.00760 0.01040 2.00509 A49 1.93129 0.00018 0.00157 0.00390 0.00556 1.93686 A50 1.92497 0.00003 0.00064 -0.00018 0.00057 1.92554 A51 1.89910 0.00006 -0.00084 -0.00538 -0.00637 1.89273 A52 1.78291 0.00014 -0.00151 -0.00578 -0.00775 1.77516 A53 2.02820 -0.00053 0.00133 0.00685 0.00832 2.03652 A54 1.89337 0.00014 -0.00124 0.00048 -0.00052 1.89285 A55 1.93792 0.00023 -0.00033 0.00077 0.00052 1.93844 A56 1.93864 -0.00042 0.00184 0.00443 0.00629 1.94493 A57 1.95035 -0.00020 0.00064 -0.00298 -0.00243 1.94792 A58 1.80748 -0.00024 -0.00053 -0.00299 -0.00368 1.80381 A59 1.93191 -0.00042 -0.00124 -0.00393 -0.00516 1.92675 A60 1.89211 0.00106 -0.00041 0.00488 0.00452 1.89663 A61 1.89799 0.00021 0.00088 0.00001 0.00098 1.89896 A62 1.93340 -0.00078 -0.00051 -0.01021 -0.01080 1.92260 A63 1.90979 -0.00017 0.00007 -0.00634 -0.00612 1.90366 A64 1.95526 0.00036 -0.00062 0.00656 0.00608 1.96134 A65 1.87930 -0.00058 -0.00084 -0.00067 -0.00202 1.87729 A66 1.88698 0.00096 0.00102 0.01065 0.01180 1.89878 A67 1.88236 0.00156 0.00109 0.01052 0.01161 1.89398 A68 1.89898 -0.00012 0.00091 0.00182 0.00276 1.90175 A69 1.92678 -0.00057 0.00030 0.00451 0.00485 1.93163 A70 1.98574 -0.00089 0.00050 -0.01040 -0.00989 1.97585 A71 1.81747 -0.00090 -0.00215 -0.00541 -0.00766 1.80981 A72 1.95049 0.00091 -0.00066 -0.00058 -0.00137 1.94912 A73 1.90650 0.00029 -0.00089 0.00063 -0.00031 1.90619 A74 1.86489 -0.00055 -0.00088 -0.00253 -0.00343 1.86146 A75 1.96623 -0.00039 -0.00038 -0.00689 -0.00724 1.95899 A76 2.02364 0.00022 0.00082 0.00501 0.00597 2.02961 A77 1.80936 -0.00037 -0.00127 -0.00366 -0.00521 1.80415 A78 1.89595 0.00080 0.00266 0.00714 0.00991 1.90586 A79 1.88142 0.00039 -0.00051 -0.00074 -0.00126 1.88016 A80 1.93450 -0.00007 0.00083 0.00230 0.00311 1.93761 A81 1.90503 0.00008 -0.00076 -0.00087 -0.00158 1.90345 A82 1.98845 -0.00024 0.00131 0.00212 0.00348 1.99194 A83 1.86142 0.00013 -0.00059 0.00009 -0.00061 1.86080 A84 1.89048 -0.00026 -0.00039 -0.00308 -0.00346 1.88702 A85 1.90552 -0.00028 0.00010 -0.00132 -0.00120 1.90432 A86 1.94318 -0.00043 0.00061 -0.00693 -0.00634 1.93684 A87 1.88357 -0.00004 0.00064 -0.00664 -0.00603 1.87754 A88 1.91978 0.00106 -0.00068 0.01256 0.01188 1.93166 A89 1.91669 -0.00006 -0.00077 0.00430 0.00350 1.92019 A90 1.89469 -0.00026 0.00011 -0.00222 -0.00215 1.89254 A91 1.91332 0.00064 -0.00086 -0.00175 -0.00262 1.91070 A92 1.94805 -0.00228 0.00117 -0.00553 -0.00436 1.94369 A93 1.88424 -0.00347 -0.00272 -0.00164 -0.00436 1.87988 A94 1.89920 -0.00066 -0.00122 -0.00011 -0.00135 1.89785 A95 1.90740 -0.00027 0.00103 0.00269 0.00371 1.91111 A96 1.91132 0.00609 0.00263 0.00652 0.00914 1.92045 A97 1.94020 0.00004 0.00008 0.00006 0.00016 1.94035 A98 2.06476 -0.00006 0.00003 -0.00021 -0.00018 2.06458 A99 1.81804 0.00016 0.00046 0.00016 0.00059 1.81863 A100 1.85066 -0.00005 0.00013 -0.00038 -0.00036 1.85030 A101 2.23402 0.00123 0.00053 0.00462 0.00486 2.23888 A102 2.19822 -0.00118 -0.00052 -0.00480 -0.00560 2.19263 A103 2.05159 -0.00018 0.00035 -0.00039 -0.00010 2.05149 A104 2.10864 -0.00051 -0.00041 -0.00282 -0.00332 2.10533 A105 2.06400 0.00069 0.00130 0.00671 0.00797 2.07198 A106 2.07227 -0.00004 -0.00035 0.00013 -0.00024 2.07204 A107 2.05397 0.00002 -0.00027 0.00089 0.00061 2.05458 A108 2.07537 -0.00000 -0.00027 0.00076 0.00047 2.07584 A109 2.07158 0.00001 -0.00003 -0.00060 -0.00079 2.07079 A110 2.04470 0.00007 -0.00045 -0.00061 -0.00123 2.04347 A111 2.15389 -0.00014 0.00008 -0.00223 -0.00231 2.15158 A112 1.95487 -0.00014 -0.00003 -0.00077 -0.00079 1.95408 A113 1.94713 -0.00018 -0.00015 -0.00187 -0.00201 1.94511 A114 1.99323 -0.00009 0.00089 -0.00061 0.00027 1.99351 A115 1.91325 0.00002 0.00084 0.00046 0.00129 1.91455 A116 1.91992 0.00023 0.00123 -0.00485 -0.00417 1.91575 A117 1.86221 0.00020 0.00003 0.00446 0.00447 1.86668 A118 1.85410 0.00059 -0.00337 0.00157 -0.00179 1.85231 A119 1.89321 0.00049 -0.00028 -0.00802 -0.00831 1.88491 A120 1.84692 -0.00055 -0.00212 -0.00495 -0.00707 1.83984 A121 2.14347 -0.00056 0.00306 0.01161 0.01467 2.15814 A122 2.07477 0.00061 0.00016 0.00451 0.00467 2.07945 A123 2.08829 0.00664 -0.00198 0.00045 -0.00153 2.08676 A124 2.27875 0.01054 0.00018 0.00082 0.00099 2.27974 A125 1.79386 0.00017 0.00094 0.00114 0.00208 1.79595 A126 2.02386 0.00007 -0.00056 -0.00130 -0.00186 2.02201 A127 1.77942 0.00004 -0.00111 -0.00135 -0.00245 1.77697 A128 2.01600 -0.00019 -0.00032 -0.00436 -0.00468 2.01132 A129 1.80025 -0.00032 0.00060 0.00030 0.00090 1.80115 A130 2.01639 0.00021 0.00051 0.00562 0.00613 2.02252 A131 1.98671 -0.00005 -0.00003 0.00020 0.00014 1.98684 A132 1.79929 0.00009 0.00100 0.00043 0.00142 1.80071 A133 1.81868 -0.00050 -0.00076 -0.00202 -0.00280 1.81589 A134 2.05218 -0.00054 0.00106 0.00092 0.00198 2.05416 A135 1.99702 0.00049 -0.00147 -0.00278 -0.00426 1.99276 A136 1.78019 0.00051 0.00027 0.00343 0.00371 1.78390 A137 2.03981 0.00033 0.00071 -0.00210 -0.00140 2.03841 A138 1.78669 -0.00220 0.00226 -0.00065 0.00162 1.78831 A139 1.72409 -0.00553 0.00100 -0.00383 -0.00280 1.72129 A140 2.06014 -0.00119 -0.00024 0.00161 0.00131 2.06145 A141 1.98057 0.00048 0.00016 0.00108 0.00118 1.98175 A142 1.82953 0.00797 -0.00382 0.00335 -0.00051 1.82902 D1 -3.13254 0.00005 0.00147 0.00099 0.00247 -3.13007 D2 0.00908 -0.00010 -0.00058 -0.00108 -0.00165 0.00743 D3 3.14016 -0.00008 -0.00141 -0.00099 -0.00240 3.13777 D4 -0.00146 0.00006 0.00063 0.00107 0.00170 0.00024 D5 -3.09245 -0.00033 0.00381 -0.01656 -0.01271 -3.10516 D6 0.00330 -0.00034 0.00156 -0.00377 -0.00220 0.00110 D7 3.08563 0.00044 -0.00323 0.01481 0.01154 3.09717 D8 -0.03155 0.00048 0.00247 0.03906 0.04163 0.01008 D9 -0.01219 0.00045 -0.00105 0.00260 0.00154 -0.01065 D10 -3.12937 0.00049 0.00465 0.02684 0.03163 -3.09774 D11 -0.00202 -0.00005 0.00148 -0.00045 0.00104 -0.00097 D12 -3.14131 0.00016 0.00185 -0.00200 -0.00015 -3.14147 D13 3.12508 -0.00005 0.00054 -0.00057 -0.00000 3.12508 D14 -0.01422 0.00015 0.00091 -0.00212 -0.00120 -0.01542 D15 0.01020 -0.00000 -0.00133 0.00033 -0.00100 0.00920 D16 -3.10898 -0.00002 0.00021 -0.00165 -0.00144 -3.11042 D17 -3.11300 0.00001 -0.00013 0.00049 0.00033 -3.11267 D18 0.05100 -0.00001 0.00141 -0.00150 -0.00010 0.05090 D19 0.00699 0.00011 -0.00151 0.00360 0.00208 0.00907 D20 3.13081 0.00010 -0.00267 0.00345 0.00079 3.13160 D21 -0.00695 0.00009 -0.00055 0.00075 0.00018 -0.00676 D22 3.13182 -0.00016 -0.00101 0.00266 0.00165 3.13348 D23 0.01520 -0.00034 0.00004 -0.00017 -0.00013 0.01507 D24 3.13303 -0.00034 -0.00554 -0.02361 -0.02901 3.10402 D25 -3.12406 -0.00013 0.00043 -0.00175 -0.00135 -3.12541 D26 -0.00623 -0.00013 -0.00515 -0.02518 -0.03022 -0.03645 D27 -0.00882 -0.00001 0.00043 -0.00060 -0.00018 -0.00899 D28 3.11116 0.00001 -0.00106 0.00132 0.00025 3.11141 D29 -2.94694 0.00008 0.00059 0.00203 0.00261 -2.94432 D30 -0.23313 0.00001 -0.00184 0.00648 0.00465 -0.22849 D31 0.21705 0.00006 0.00213 0.00004 0.00217 0.21922 D32 2.93086 -0.00001 -0.00029 0.00449 0.00420 2.93506 D33 -0.00247 -0.00002 0.00007 0.00125 0.00133 -0.00115 D34 -3.12394 -0.00001 -0.00031 0.00207 0.00177 -3.12218 D35 3.12403 -0.00002 0.00104 0.00247 0.00353 3.12756 D36 0.00256 -0.00001 0.00067 0.00329 0.00397 0.00653 D37 -0.90883 -0.00010 -0.00165 -0.01165 -0.01330 -0.92213 D38 1.09830 -0.00006 -0.00169 -0.01160 -0.01328 1.08502 D39 -3.04087 -0.00002 -0.00197 -0.01106 -0.01303 -3.05390 D40 2.24787 -0.00010 -0.00262 -0.01288 -0.01551 2.23236 D41 -2.02819 -0.00006 -0.00266 -0.01283 -0.01549 -2.04368 D42 0.11582 -0.00002 -0.00295 -0.01229 -0.01524 0.10059 D43 3.02361 0.00003 0.00172 0.00730 0.00901 3.03262 D44 0.25033 -0.00015 -0.00202 -0.00464 -0.00662 0.24371 D45 -0.13657 0.00002 0.00207 0.00654 0.00860 -0.12797 D46 -2.90985 -0.00017 -0.00168 -0.00541 -0.00703 -2.91688 D47 -0.02319 -0.00010 0.00030 -0.00397 -0.00366 -0.02685 D48 3.13010 -0.00012 0.00067 -0.00681 -0.00613 3.12397 D49 3.11827 -0.00001 -0.00076 -0.00181 -0.00257 3.11570 D50 -0.01163 -0.00004 -0.00039 -0.00465 -0.00503 -0.01666 D51 -3.00020 0.00008 -0.00323 -0.00372 -0.00697 -3.00717 D52 -0.21730 0.00001 0.00001 0.00590 0.00595 -0.21135 D53 0.14153 -0.00000 -0.00220 -0.00584 -0.00805 0.13348 D54 2.92443 -0.00008 0.00105 0.00378 0.00488 2.92931 D55 3.11282 0.00030 0.00143 0.01757 0.01900 3.13181 D56 -0.01860 0.00023 0.00093 0.02142 0.02235 0.00375 D57 -0.04056 0.00033 0.00104 0.02046 0.02150 -0.01907 D58 3.11121 0.00026 0.00055 0.02431 0.02485 3.13606 D59 -2.22997 -0.00004 0.00272 0.01144 0.01417 -2.21580 D60 2.02544 0.00000 0.00245 0.01218 0.01462 2.04006 D61 -0.11108 0.00004 0.00280 0.01279 0.01558 -0.09550 D62 0.92406 -0.00006 0.00313 0.00840 0.01154 0.93559 D63 -1.10372 -0.00003 0.00286 0.00914 0.01199 -1.09173 D64 3.04295 0.00001 0.00320 0.00974 0.01295 3.05590 D65 3.08026 -0.00013 -0.00165 -0.00559 -0.00722 3.07304 D66 0.11390 0.00023 0.00227 0.01738 0.01964 0.13354 D67 -0.07118 -0.00006 -0.00117 -0.00931 -0.01046 -0.08165 D68 -3.03754 0.00030 0.00275 0.01366 0.01640 -3.02114 D69 -0.59442 -0.00006 -0.01340 -0.02733 -0.04076 -0.63518 D70 -2.64358 -0.00024 -0.01404 -0.02573 -0.03966 -2.68324 D71 1.58242 -0.00024 -0.01218 -0.02589 -0.03797 1.54445 D72 1.47155 0.00003 -0.01125 -0.02121 -0.03253 1.43902 D73 -0.57761 -0.00015 -0.01190 -0.01960 -0.03143 -0.60904 D74 -2.63479 -0.00015 -0.01003 -0.01976 -0.02974 -2.66453 D75 -2.78965 0.00015 -0.01310 -0.02968 -0.04288 -2.83253 D76 1.44438 -0.00004 -0.01374 -0.02808 -0.04178 1.40259 D77 -0.61281 -0.00004 -0.01188 -0.02824 -0.04009 -0.65290 D78 -1.87392 0.00007 0.01604 0.01314 0.02908 -1.84485 D79 0.26897 -0.00054 0.01559 0.00457 0.02011 0.28908 D80 2.34154 0.00048 0.01595 0.02105 0.03694 2.37848 D81 2.35505 -0.00050 0.01400 0.00423 0.01817 2.37322 D82 -1.78524 -0.00111 0.01356 -0.00434 0.00920 -1.77604 D83 0.28733 -0.00008 0.01391 0.01214 0.02603 0.31336 D84 0.27231 0.00018 0.01672 0.01255 0.02925 0.30157 D85 2.41520 -0.00043 0.01627 0.00398 0.02029 2.43549 D86 -1.79541 0.00059 0.01663 0.02046 0.03712 -1.75829 D87 -0.86613 0.00014 0.00742 0.00925 0.01666 -0.84947 D88 1.32365 0.00001 0.00820 0.01564 0.02413 1.34778 D89 -3.01598 0.00033 0.00538 0.00755 0.01265 -3.00333 D90 0.37333 0.00009 0.01222 0.02295 0.03518 0.40851 D91 -1.70851 0.00060 0.01053 0.01906 0.02963 -1.67888 D92 2.55010 -0.00031 0.01186 0.01678 0.02867 2.57878 D93 2.41499 -0.00038 0.01022 0.01686 0.02707 2.44206 D94 0.33316 0.00013 0.00852 0.01297 0.02152 0.35468 D95 -1.69142 -0.00078 0.00985 0.01070 0.02057 -1.67085 D96 -1.71704 0.00122 0.01043 0.02246 0.03288 -1.68417 D97 2.48431 0.00173 0.00873 0.01858 0.02732 2.51163 D98 0.45973 0.00082 0.01006 0.01630 0.02637 0.48610 D99 -2.85974 -0.00062 -0.00943 0.00537 -0.00407 -2.86382 D100 -0.75154 -0.00023 -0.00720 0.00846 0.00123 -0.75032 D101 1.37616 -0.00022 -0.00922 -0.00185 -0.01103 1.36513 D102 1.39454 -0.00080 -0.00791 0.00138 -0.00656 1.38799 D103 -2.78045 -0.00041 -0.00568 0.00447 -0.00125 -2.78170 D104 -0.65274 -0.00040 -0.00770 -0.00584 -0.01351 -0.66625 D105 -0.74796 -0.00047 -0.00301 0.00937 0.00634 -0.74162 D106 1.36023 -0.00008 -0.00078 0.01246 0.01164 1.37188 D107 -2.79525 -0.00007 -0.00280 0.00215 -0.00062 -2.79587 D108 2.57885 -0.00083 -0.01586 -0.07450 -0.09026 2.48859 D109 -1.59054 -0.00155 -0.01647 -0.07340 -0.08981 -1.68035 D110 0.43473 -0.00080 -0.01907 -0.07099 -0.09022 0.34451 D111 2.81754 0.00010 0.00596 0.02948 0.03552 2.85305 D112 0.71017 0.00044 0.00724 0.02883 0.03610 0.74627 D113 -1.36578 -0.00041 0.00438 0.01976 0.02413 -1.34165 D114 -1.41197 0.00039 0.00727 0.03082 0.03806 -1.37391 D115 2.76385 0.00073 0.00854 0.03017 0.03865 2.80250 D116 0.68790 -0.00012 0.00568 0.02110 0.02668 0.71457 D117 0.73916 -0.00007 0.00738 0.03584 0.04325 0.78240 D118 -1.36821 0.00026 0.00866 0.03519 0.04383 -1.32438 D119 2.83902 -0.00059 0.00580 0.02612 0.03186 2.87088 D120 1.24251 0.00019 0.01426 0.05484 0.06906 1.31157 D121 -0.95071 0.00030 0.01183 0.04884 0.06050 -0.89021 D122 -2.94609 0.00034 0.01378 0.05177 0.06575 -2.88033 D123 2.24411 -0.00015 -0.00554 -0.01513 -0.02062 2.22349 D124 0.08951 -0.00019 -0.00711 -0.01898 -0.02606 0.06345 D125 -1.99521 0.00019 -0.00700 -0.01647 -0.02340 -2.01860 D126 -1.95773 -0.00023 -0.00533 -0.01375 -0.01904 -1.97677 D127 2.17085 -0.00026 -0.00691 -0.01761 -0.02448 2.14637 D128 0.08614 0.00012 -0.00679 -0.01509 -0.02182 0.06432 D129 0.09483 -0.00035 -0.00719 -0.01758 -0.02478 0.07005 D130 -2.05978 -0.00039 -0.00876 -0.02143 -0.03022 -2.09000 D131 2.13870 -0.00001 -0.00865 -0.01892 -0.02756 2.11114 D132 1.38665 0.00020 0.02140 0.07159 0.09301 1.47966 D133 -0.78305 0.00036 0.02231 0.07567 0.09789 -0.68516 D134 -2.75435 0.00028 0.02382 0.07859 0.10247 -2.65187 D135 0.88787 -0.00005 0.01903 -0.06061 -0.04157 0.84630 D136 3.00252 0.00002 0.01910 -0.05835 -0.03928 2.96324 D137 -1.18312 0.00042 0.01781 -0.04693 -0.02913 -1.21225 D138 -1.23482 -0.00001 0.01869 -0.05794 -0.03936 -1.27418 D139 0.87983 0.00006 0.01875 -0.05568 -0.03707 0.84276 D140 2.97738 0.00046 0.01746 -0.04426 -0.02692 2.95046 D141 2.98034 -0.00013 0.01944 -0.06778 -0.04819 2.93214 D142 -1.18820 -0.00005 0.01950 -0.06553 -0.04590 -1.23410 D143 0.90935 0.00035 0.01821 -0.05410 -0.03575 0.87360 D144 -1.91304 0.00032 -0.01171 0.00455 -0.00713 -1.92016 D145 0.14709 0.00015 -0.01110 0.00070 -0.01044 0.13665 D146 2.26290 0.00079 -0.01174 0.01424 0.00251 2.26541 D147 -2.79622 0.00025 -0.00071 0.07005 0.06933 -2.72689 D148 1.37320 0.00135 0.00043 0.07583 0.07625 1.44945 D149 -0.71074 -0.00153 -0.00167 0.06878 0.06710 -0.64364 D150 1.38811 -0.00107 -0.00308 0.06215 0.05908 1.44719 D151 -0.72566 0.00003 -0.00195 0.06793 0.06600 -0.65966 D152 -2.80960 -0.00285 -0.00404 0.06088 0.05685 -2.75275 D153 -0.66414 0.00004 -0.00015 0.07659 0.07645 -0.58770 D154 -2.77791 0.00114 0.00099 0.08238 0.08337 -2.69454 D155 1.42133 -0.00173 -0.00111 0.07533 0.07422 1.49556 D156 -1.27137 -0.00070 0.00343 -0.01609 -0.01270 -1.28408 D157 0.74490 0.00036 0.00370 -0.00470 -0.00111 0.74379 D158 2.89576 -0.00078 0.00252 -0.02113 -0.01866 2.87710 D159 2.96234 0.00003 0.00280 0.01846 0.02127 2.98361 D160 -0.15027 0.00006 0.00959 0.04715 0.05675 -0.09352 D161 -1.19125 0.00014 0.00151 0.02065 0.02219 -1.16906 D162 1.97932 0.00017 0.00830 0.04934 0.05767 2.03699 D163 0.83665 0.00037 0.00226 0.02414 0.02637 0.86302 D164 -2.27596 0.00040 0.00905 0.05283 0.06185 -2.21411 D165 1.53182 -0.00007 0.00121 -0.01846 -0.01718 1.51464 D166 -0.52703 -0.00001 0.00323 -0.01358 -0.01017 -0.53720 D167 -2.68878 -0.00047 0.00163 -0.02110 -0.01939 -2.70817 D168 1.59115 -0.00012 -0.00399 -0.03397 -0.03795 1.55320 D169 -1.17958 -0.00012 -0.00753 -0.04453 -0.05207 -1.23165 D170 -2.56651 0.00016 -0.00310 -0.03167 -0.03470 -2.60121 D171 0.94595 0.00016 -0.00665 -0.04222 -0.04882 0.89713 D172 -0.49833 -0.00001 -0.00330 -0.03235 -0.03570 -0.53403 D173 3.01413 -0.00001 -0.00685 -0.04290 -0.04982 2.96431 D174 1.51122 -0.00024 0.00048 0.00934 0.00983 1.52105 D175 -0.51693 -0.00080 0.00179 0.01060 0.01243 -0.50451 D176 -2.66409 -0.00043 0.00080 0.00976 0.01060 -2.65350 D177 1.88539 0.00030 0.01758 0.07206 0.08963 1.97502 D178 -0.19009 0.00070 0.01753 0.07512 0.09265 -0.09744 D179 -2.28956 -0.00039 0.01876 0.05857 0.07734 -2.21222 D180 -1.83853 -0.00006 0.00849 0.01327 0.02176 -1.81677 D181 0.24146 -0.00147 0.00646 0.01173 0.01818 0.25964 D182 2.32035 0.00120 0.00718 0.01711 0.02431 2.34466 D183 2.95532 0.00004 -0.00229 -0.00720 -0.00948 2.94584 D184 0.73906 0.00011 -0.00225 -0.00162 -0.00387 0.73519 D185 -1.46658 -0.00024 -0.00169 -0.00696 -0.00866 -1.47524 D186 -1.70094 0.00007 -0.00115 -0.00016 -0.00131 -1.70225 D187 0.52033 0.00017 -0.00134 -0.00377 -0.00511 0.51522 D188 2.73694 0.00007 -0.00044 0.00084 0.00040 2.73734 D189 3.13191 -0.00028 0.00159 0.00330 0.00489 3.13680 D190 0.88934 0.00038 -0.00047 0.00167 0.00121 0.89055 D191 -0.96420 -0.00005 -0.00085 -0.00153 -0.00238 -0.96658 D192 0.01843 0.00013 -0.00029 -0.00415 -0.00443 0.01400 D193 -2.26074 0.00336 -0.00233 -0.00423 -0.00656 -2.26730 D194 2.14808 -0.00296 0.00091 -0.00653 -0.00562 2.14246 D195 -3.06332 0.00019 -0.01175 -0.03448 -0.04624 -3.10956 D196 -1.20700 0.00029 -0.01091 -0.03359 -0.04451 -1.25151 D197 1.00936 -0.00006 -0.01053 -0.03531 -0.04583 0.96353 D198 3.08145 -0.00131 -0.00080 -0.04201 -0.04280 3.03864 D199 0.88026 -0.00096 -0.00225 -0.04324 -0.04549 0.83477 D200 -1.31896 -0.00165 -0.00123 -0.04297 -0.04420 -1.36316 D201 2.71409 -0.00353 -0.00263 -0.02111 -0.02371 2.69038 D202 0.44741 -0.00117 -0.00534 -0.01890 -0.02421 0.42320 D203 -1.77674 -0.00790 -0.00180 -0.02448 -0.02634 -1.80308 D204 -2.13679 -0.00070 -0.00226 -0.03192 -0.03419 -2.17098 D205 0.04371 -0.00082 -0.00382 -0.03488 -0.03868 0.00503 D206 2.27860 -0.00082 -0.00319 -0.03290 -0.03609 2.24251 D207 2.79275 0.00028 0.00424 -0.00640 -0.00219 2.79057 D208 -1.31829 -0.00259 0.00576 -0.01080 -0.00506 -1.32334 D209 0.95363 0.00252 0.00233 -0.00528 -0.00290 0.95073 Item Value Threshold Converged? Maximum Force 0.010538 0.002500 NO RMS Force 0.001140 0.001667 YES Maximum Displacement 1.080026 0.010000 NO RMS Displacement 0.263161 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.051287 5.511870 -2.016774 2 1 0 1.224108 0.699549 -0.102750 3 1 0 -8.748697 -1.775136 1.121597 4 1 0 -6.379217 -2.001686 0.585685 5 1 0 -5.937563 2.129453 0.039604 6 1 0 -9.739410 0.471673 0.405838 7 1 0 -9.209276 0.622898 2.070340 8 1 0 4.907139 -2.118540 0.734856 9 1 0 -2.625306 -0.075355 1.988421 10 1 0 3.494365 -0.178078 1.110447 11 1 0 -4.031951 1.571321 1.054840 12 1 0 4.722930 -1.915543 -2.086181 13 1 0 -2.389156 -1.349049 -0.774383 14 1 0 4.873122 1.137727 -1.280456 15 1 0 -4.729014 -0.101305 -1.269506 16 1 0 3.468968 -3.647799 -0.908308 17 1 0 2.508111 -2.431256 -0.028404 18 1 0 -2.821696 -2.833577 1.832196 19 1 0 -1.207454 -2.223412 1.381352 20 1 0 0.819585 6.771298 -1.250741 21 1 0 -0.050082 5.357996 -0.738872 22 1 0 -9.918958 4.197593 0.808702 23 1 0 -10.248789 2.535455 1.175610 24 1 0 6.870150 -1.139464 0.339137 25 1 0 -0.851026 0.061527 -0.135269 26 1 0 -2.233316 1.855824 -0.600172 27 6 0 4.178336 4.966923 -1.663651 28 6 0 1.668262 1.651817 -0.358496 29 6 0 1.989994 3.703272 -0.820871 30 6 0 3.222669 3.080944 -1.030760 31 6 0 1.949369 5.089234 -1.078588 32 6 0 -8.156489 -0.883920 0.937744 33 6 0 -6.858961 -1.034980 0.645106 34 6 0 -6.580224 1.310668 0.344609 35 6 0 -7.876788 1.566018 0.630336 36 6 0 -8.298710 2.986030 0.529735 37 6 0 -8.835804 0.461895 1.041306 38 6 0 4.990368 -1.323375 -0.021209 39 6 0 -2.499302 -0.003088 0.901780 40 6 0 4.380797 0.008744 0.494010 41 6 0 -3.622668 0.888521 0.299446 42 6 0 4.091007 -1.597387 -1.250425 43 6 0 -2.789965 -1.360633 0.249454 44 6 0 3.981886 0.697126 -0.818801 45 6 0 -4.685282 -0.141628 -0.169421 46 6 0 3.026640 -2.649281 -0.967143 47 6 0 -2.185432 -2.522876 0.999824 48 7 0 4.354824 3.658865 -1.447409 49 7 0 3.067113 5.703514 -1.508742 50 7 0 1.029264 2.793859 -0.408163 51 7 0 3.008018 1.750065 -0.715452 52 7 0 -6.006694 0.057468 0.414134 53 7 0 0.829347 5.830808 -0.884361 54 7 0 -9.621535 3.233472 0.810523 55 8 0 6.873984 1.778186 2.875733 56 8 0 5.091552 0.181569 3.620249 57 8 0 -0.124984 -2.390966 -3.203784 58 8 0 -1.129876 -5.935729 -0.394814 59 8 0 -7.542951 3.902280 0.204968 60 8 0 7.070765 -0.740173 2.185267 61 8 0 0.116804 -1.410808 -0.835258 62 8 0 0.170209 -4.442169 1.327198 63 8 0 3.442167 -0.364331 -1.595851 64 8 0 -4.211667 -1.428537 0.231833 65 8 0 6.313671 -1.182253 -0.467464 66 8 0 -1.207860 0.510651 0.654074 67 8 0 -3.143499 1.588279 -0.828363 68 8 0 5.259018 0.881888 1.215436 69 8 0 2.081133 -2.653139 -2.067493 70 8 0 -2.030739 -3.667378 0.108165 71 8 0 0.123186 -3.992927 -1.246113 72 15 0 6.162172 0.409823 2.448072 73 15 0 0.527019 -2.495237 -1.755468 74 15 0 -0.665168 -4.486371 0.110755 75 1 0 7.670233 1.954328 2.347094 76 1 0 5.428089 -0.432068 4.294227 77 1 0 0.144003 -3.098213 -3.814080 78 1 0 -0.789416 -6.617306 0.207702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0695141 0.0294740 0.0234374 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7441.9823135844 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62305892 A.U. after 13 cycles Convg = 0.3847D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016394849 RMS 0.001600010 Step number 28 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.31D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.06583 0.00207 0.00290 0.00416 0.00490 Eigenvalues --- 0.00557 0.00727 0.00919 0.01180 0.01321 Eigenvalues --- 0.01374 0.01491 0.01729 0.01838 0.01920 Eigenvalues --- 0.01983 0.02043 0.02102 0.02191 0.02227 Eigenvalues --- 0.02249 0.02283 0.02323 0.02335 0.02383 Eigenvalues --- 0.02482 0.02560 0.02599 0.02669 0.02719 Eigenvalues --- 0.02804 0.02869 0.02877 0.02964 0.03203 Eigenvalues --- 0.03313 0.03429 0.03555 0.03677 0.03744 Eigenvalues --- 0.03925 0.04240 0.04420 0.04512 0.04650 Eigenvalues --- 0.04687 0.04855 0.04908 0.05001 0.05071 Eigenvalues --- 0.05111 0.05260 0.05347 0.05428 0.05469 Eigenvalues --- 0.05499 0.05519 0.05539 0.05572 0.05618 Eigenvalues --- 0.05657 0.05699 0.05751 0.05890 0.06011 Eigenvalues --- 0.06108 0.06298 0.06435 0.06757 0.07094 Eigenvalues --- 0.07131 0.07583 0.07613 0.07686 0.08481 Eigenvalues --- 0.08508 0.09367 0.09956 0.10080 0.10519 Eigenvalues --- 0.11117 0.11684 0.11922 0.12769 0.13582 Eigenvalues --- 0.13838 0.14048 0.14211 0.14319 0.14580 Eigenvalues --- 0.14928 0.15058 0.15291 0.15477 0.15676 Eigenvalues --- 0.15917 0.15978 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16018 Eigenvalues --- 0.16024 0.16061 0.16070 0.16264 0.16426 Eigenvalues --- 0.16775 0.17009 0.17327 0.17843 0.18179 Eigenvalues --- 0.18675 0.19762 0.20178 0.20325 0.21086 Eigenvalues --- 0.21465 0.21678 0.21919 0.21958 0.21974 Eigenvalues --- 0.22330 0.22579 0.22999 0.23200 0.23384 Eigenvalues --- 0.23568 0.23583 0.23811 0.24052 0.24718 Eigenvalues --- 0.24936 0.24983 0.24997 0.25001 0.25011 Eigenvalues --- 0.25140 0.25310 0.25511 0.25765 0.26038 Eigenvalues --- 0.27213 0.27327 0.27747 0.28175 0.28441 Eigenvalues --- 0.28645 0.29495 0.33786 0.33928 0.34062 Eigenvalues --- 0.34096 0.34099 0.34173 0.34236 0.34252 Eigenvalues --- 0.34289 0.34347 0.34378 0.34396 0.34473 Eigenvalues --- 0.34496 0.34640 0.36834 0.36990 0.37756 Eigenvalues --- 0.38255 0.38875 0.39796 0.40149 0.40415 Eigenvalues --- 0.40819 0.41630 0.42065 0.43236 0.44009 Eigenvalues --- 0.44085 0.44676 0.48380 0.48468 0.48642 Eigenvalues --- 0.49397 0.49549 0.50312 0.50578 0.50965 Eigenvalues --- 0.51287 0.51584 0.51880 0.52011 0.53071 Eigenvalues --- 0.53362 0.53610 0.55133 0.55474 0.55700 Eigenvalues --- 0.56499 0.57445 0.58269 0.60847 0.61105 Eigenvalues --- 0.61139 0.61875 0.62066 0.64594 0.65162 Eigenvalues --- 0.71466 0.76665 0.76806 0.76838 0.77743 Eigenvalues --- 0.80193 0.86282 0.91694 0.94115 0.94600 Eigenvalues --- 0.95583 0.98633 0.99342 0.99454 0.99750 Eigenvalues --- 1.00455 1.01037 1.057441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.065826 Eigenvector: 1 R1 0.00375 R2 -0.00086 R3 0.00063 R4 0.00391 R5 -0.00455 R6 0.00055 R7 0.00155 R8 -0.00619 R9 0.00359 R10 -0.00097 R11 -0.00950 R12 -0.00241 R13 0.00892 R14 -0.00577 R15 -0.00037 R16 -0.00071 R17 -0.00288 R18 0.00244 R19 0.00196 R20 0.00214 R21 0.00218 R22 0.00319 R23 0.00450 R24 -0.00033 R25 0.01329 R26 0.00870 R27 0.00172 R28 0.00016 R29 -0.00001 R30 0.00848 R31 -0.00499 R32 -0.00018 R33 0.00041 R34 -0.00259 R35 0.00310 R36 0.00201 R37 0.00230 R38 0.00115 R39 0.00384 R40 -0.00453 R41 0.00672 R42 -0.00268 R43 -0.00631 R44 -0.00300 R45 -0.00333 R46 0.00573 R47 -0.00458 R48 0.00263 R49 0.01570 R50 -0.00063 R51 0.00537 R52 -0.00671 R53 -0.01030 R54 -0.00391 R55 0.00028 R56 -0.01088 R57 -0.00171 R58 -0.00669 R59 0.00018 R60 -0.00328 R61 -0.01076 R62 0.00288 R63 -0.01679 R64 0.00911 R65 0.00230 R66 -0.01444 R67 -0.00238 R68 -0.00367 R69 -0.00461 R70 -0.00089 R71 -0.00742 R72 -0.00403 R73 -0.00814 R74 -0.00354 R75 -0.00187 R76 0.00266 R77 -0.00321 R78 -0.01926 R79 -0.01055 R80 0.00400 R81 -0.03057 R82 -0.02947 A1 0.00053 A2 -0.00040 A3 -0.00001 A4 -0.00188 A5 0.00680 A6 -0.00403 A7 -0.00396 A8 -0.00142 A9 0.00601 A10 0.00704 A11 0.00396 A12 -0.01103 A13 0.00158 A14 0.00007 A15 -0.00194 A16 -0.00348 A17 -0.00480 A18 0.00824 A19 0.00379 A20 -0.00452 A21 0.00068 A22 -0.01283 A23 0.00558 A24 0.00723 A25 -0.01096 A26 0.00085 A27 0.01018 A28 -0.01285 A29 0.01368 A30 -0.00085 A31 -0.00258 A32 0.00991 A33 0.00003 A34 -0.00441 A35 0.00575 A36 -0.00821 A37 0.01901 A38 0.02034 A39 -0.00833 A40 -0.00354 A41 -0.03201 A42 0.00548 A43 0.01274 A44 -0.05687 A45 0.06094 A46 0.03410 A47 -0.10009 A48 0.04401 A49 -0.00321 A50 -0.00749 A51 -0.02427 A52 0.00647 A53 0.05892 A54 -0.03177 A55 0.01387 A56 0.00971 A57 -0.00616 A58 -0.00337 A59 -0.03812 A60 0.02419 A61 0.02776 A62 -0.05977 A63 -0.02929 A64 0.02839 A65 0.00999 A66 0.02280 A67 0.04952 A68 0.04127 A69 0.00362 A70 -0.04562 A71 -0.02731 A72 -0.02264 A73 -0.00076 A74 -0.00908 A75 -0.02621 A76 -0.01308 A77 0.00908 A78 0.03889 A79 0.01097 A80 0.00494 A81 0.01228 A82 0.00927 A83 -0.01746 A84 -0.02039 A85 0.00014 A86 -0.01038 A87 0.00479 A88 0.02980 A89 0.00880 A90 -0.03387 A91 0.00152 A92 -0.03692 A93 -0.00842 A94 0.00734 A95 0.00812 A96 0.02874 A97 -0.00348 A98 -0.00131 A99 0.00452 A100 -0.00244 A101 0.03691 A102 -0.03486 A103 -0.00605 A104 -0.00958 A105 0.02235 A106 0.00386 A107 0.00570 A108 0.00353 A109 -0.00116 A110 -0.00427 A111 -0.00284 A112 -0.00779 A113 -0.00894 A114 0.00193 A115 0.01014 A116 -0.00847 A117 0.02390 A118 -0.01195 A119 -0.09562 A120 -0.02735 A121 0.04680 A122 0.02627 A123 -0.00003 A124 -0.08081 A125 -0.00316 A126 -0.00521 A127 -0.00142 A128 0.00076 A129 0.00313 A130 0.00563 A131 0.01183 A132 -0.00477 A133 -0.00770 A134 0.03627 A135 -0.03559 A136 -0.00323 A137 -0.00537 A138 0.03939 A139 0.01739 A140 -0.00324 A141 0.01813 A142 -0.06755 D1 -0.01522 D2 0.02267 D3 0.01398 D4 -0.02371 D5 -0.00575 D6 0.02322 D7 0.02914 D8 0.03830 D9 0.00163 D10 0.01080 D11 -0.01667 D12 0.00626 D13 0.01851 D14 0.04144 D15 0.01562 D16 0.03129 D17 -0.02890 D18 -0.01323 D19 -0.04012 D20 0.00288 D21 -0.00110 D22 -0.02925 D23 -0.02553 D24 -0.03153 D25 -0.00225 D26 -0.00825 D27 0.00177 D28 -0.01331 D29 -0.02456 D30 0.00904 D31 -0.00894 D32 0.02466 D33 0.00019 D34 0.00359 D35 -0.00430 D36 -0.00090 D37 -0.01630 D38 -0.01624 D39 -0.01751 D40 -0.01182 D41 -0.01175 D42 -0.01302 D43 0.01710 D44 -0.00846 D45 0.01405 D46 -0.01152 D47 -0.01498 D48 -0.02480 D49 0.00533 D50 -0.00448 D51 0.00896 D52 0.02753 D53 -0.01098 D54 0.00758 D55 -0.00290 D56 -0.00067 D57 0.00692 D58 0.00916 D59 0.00885 D60 0.00850 D61 0.01584 D62 -0.00147 D63 -0.00182 D64 0.00552 D65 -0.02018 D66 0.02759 D67 -0.02222 D68 0.02556 D69 -0.02007 D70 -0.01352 D71 -0.00836 D72 0.00972 D73 0.01627 D74 0.02143 D75 0.00097 D76 0.00753 D77 0.01268 D78 0.00384 D79 -0.03368 D80 0.01807 D81 -0.02510 D82 -0.06261 D83 -0.01086 D84 0.01046 D85 -0.02706 D86 0.02469 D87 0.06156 D88 0.05520 D89 0.03771 D90 -0.00578 D91 -0.02209 D92 -0.03128 D93 -0.04808 D94 -0.06439 D95 -0.07358 D96 -0.02615 D97 -0.04247 D98 -0.05165 D99 0.06749 D100 0.12493 D101 0.05482 D102 0.05914 D103 0.11659 D104 0.04648 D105 0.13510 D106 0.19255 D107 0.12244 D108 0.23315 D109 0.22805 D110 0.23075 D111 0.01705 D112 0.03873 D113 -0.00883 D114 0.01355 D115 0.03524 D116 -0.01233 D117 0.07010 D118 0.09179 D119 0.04422 D120 0.03525 D121 0.01468 D122 -0.00602 D123 0.04324 D124 0.02226 D125 0.05405 D126 0.06244 D127 0.04146 D128 0.07326 D129 0.02782 D130 0.00683 D131 0.03863 D132 -0.03662 D133 -0.02234 D134 -0.01161 D135 -0.08147 D136 -0.06808 D137 -0.06059 D138 -0.09405 D139 -0.08066 D140 -0.07317 D141 -0.13904 D142 -0.12566 D143 -0.11816 D144 -0.02351 D145 -0.00078 D146 0.05283 D147 -0.12281 D148 -0.10637 D149 -0.13810 D150 -0.18486 D151 -0.16842 D152 -0.20015 D153 -0.10470 D154 -0.08825 D155 -0.11998 D156 -0.04158 D157 0.00288 D158 -0.08124 D159 0.04270 D160 0.05198 D161 0.02605 D162 0.03533 D163 0.05758 D164 0.06686 D165 0.00162 D166 0.00983 D167 -0.00047 D168 -0.03269 D169 -0.05284 D170 -0.00765 D171 -0.02779 D172 -0.03788 D173 -0.05803 D174 -0.04914 D175 -0.05888 D176 -0.04813 D177 0.07736 D178 0.06943 D179 0.04876 D180 0.12438 D181 0.12586 D182 0.15751 D183 -0.02101 D184 -0.01617 D185 -0.01902 D186 0.00350 D187 -0.00509 D188 0.00505 D189 0.04154 D190 -0.00880 D191 -0.00130 D192 0.07067 D193 0.04516 D194 0.10221 D195 -0.13201 D196 -0.13492 D197 -0.12779 D198 -0.07682 D199 -0.11296 D200 -0.08752 D201 -0.12667 D202 -0.15174 D203 -0.11468 D204 -0.04401 D205 -0.05654 D206 -0.03548 D207 0.00248 D208 0.01576 D209 -0.02921 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84652 0.15348 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 28 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.32223643 RMS(Int)= 0.00884846 Iteration 2 RMS(Cart)= 0.04876070 RMS(Int)= 0.00017928 Iteration 3 RMS(Cart)= 0.00070141 RMS(Int)= 0.00012169 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 0.00013 0.00003 -0.00045 -0.00042 2.05557 R2 2.04361 -0.00146 0.00018 -0.00452 -0.00434 2.03927 R3 2.05171 0.00028 0.00008 -0.00141 -0.00134 2.05037 R4 2.04248 0.00028 0.00006 -0.00113 -0.00107 2.04141 R5 2.04968 -0.00005 0.00010 -0.00212 -0.00202 2.04766 R6 2.08763 -0.00004 -0.00002 0.00009 0.00007 2.08770 R7 2.09096 0.00006 -0.00005 0.00115 0.00110 2.09206 R8 2.07943 -0.00024 -0.00000 -0.00126 -0.00126 2.07817 R9 2.07172 0.00024 -0.00002 -0.00010 -0.00011 2.07160 R10 2.07066 0.00003 -0.00003 0.00040 0.00038 2.07104 R11 2.07384 -0.00006 0.00006 -0.00210 -0.00205 2.07179 R12 2.06926 0.00022 0.00003 0.00030 0.00033 2.06959 R13 2.07786 -0.00054 -0.00020 0.00305 0.00285 2.08071 R14 2.07143 -0.00001 0.00011 -0.00163 -0.00152 2.06991 R15 2.08190 -0.00024 0.00002 -0.00033 -0.00031 2.08158 R16 2.06677 -0.00006 0.00008 -0.00090 -0.00083 2.06595 R17 2.06805 0.00019 0.00004 -0.00039 -0.00035 2.06771 R18 2.06509 -0.00000 0.00001 0.00043 0.00043 2.06553 R19 2.06290 -0.00025 0.00001 -0.00016 -0.00015 2.06275 R20 1.90746 0.00006 0.00003 -0.00107 -0.00104 1.90642 R21 1.90676 0.00016 0.00004 -0.00103 -0.00099 1.90577 R22 1.90665 0.00029 0.00004 -0.00075 -0.00071 1.90594 R23 1.90288 0.00031 0.00003 -0.00051 -0.00048 1.90240 R24 1.85358 -0.00015 -0.00014 0.00127 0.00113 1.85470 R25 1.84392 -0.00079 -0.00010 0.00088 0.00078 1.84470 R26 1.84390 0.00159 -0.00033 0.00494 0.00461 1.84851 R27 2.52752 0.00003 -0.00002 0.00041 0.00038 2.52790 R28 2.53631 -0.00011 0.00004 -0.00065 -0.00062 2.53569 R29 2.47478 -0.00016 -0.00007 0.00062 0.00055 2.47533 R30 2.62666 -0.00139 -0.00009 -0.00109 -0.00111 2.62555 R31 2.63942 -0.00013 0.00006 -0.00060 -0.00057 2.63885 R32 2.66509 0.00011 0.00002 0.00014 0.00015 2.66524 R33 2.61873 0.00026 0.00002 -0.00042 -0.00047 2.61826 R34 2.52783 -0.00011 -0.00001 0.00020 0.00020 2.52803 R35 2.61625 0.00071 -0.00002 0.00036 0.00038 2.61664 R36 2.54358 0.00010 -0.00005 0.00115 0.00109 2.54466 R37 2.56482 -0.00019 0.00003 -0.00215 -0.00213 2.56269 R38 2.52972 -0.00007 -0.00001 0.00013 0.00012 2.52984 R39 2.85556 -0.00020 0.00000 -0.00003 -0.00006 2.85550 R40 2.65448 0.00014 0.00003 0.00011 0.00017 2.65465 R41 2.55492 0.00014 -0.00003 0.00042 0.00039 2.55531 R42 2.60774 -0.00011 0.00007 -0.00215 -0.00206 2.60569 R43 2.80583 -0.00010 0.00006 -0.00115 -0.00109 2.80474 R44 2.87070 -0.00006 0.00009 -0.00183 -0.00176 2.86895 R45 2.59790 0.00033 -0.00002 -0.00020 -0.00022 2.59768 R46 2.32687 0.00002 -0.00000 0.00014 0.00014 2.32701 R47 2.93460 -0.00131 0.00029 -0.00676 -0.00643 2.92817 R48 2.92444 -0.00008 0.00003 0.00193 0.00225 2.92669 R49 2.65248 0.00117 -0.00017 0.00500 0.00483 2.65731 R50 2.93956 0.00007 0.00027 -0.00375 -0.00350 2.93606 R51 2.89871 0.00198 -0.00002 -0.00005 0.00001 2.89871 R52 2.66787 -0.00171 0.00006 -0.00249 -0.00243 2.66544 R53 2.90088 -0.00019 0.00010 -0.00243 -0.00252 2.89837 R54 2.70839 -0.00023 -0.00005 0.00090 0.00085 2.70924 R55 2.93376 0.00082 0.00003 0.00095 0.00091 2.93467 R56 2.66660 0.00008 0.00008 0.00322 0.00330 2.66990 R57 2.87810 0.00255 -0.00043 0.00611 0.00568 2.88378 R58 2.71275 0.00055 -0.00004 0.00019 0.00023 2.71299 R59 2.85300 0.00207 -0.00045 0.00705 0.00659 2.85959 R60 2.68989 0.00007 0.00019 -0.00118 -0.00095 2.68895 R61 2.71739 -0.00069 0.00029 -0.00727 -0.00698 2.71040 R62 2.68700 0.00130 -0.00058 0.01042 0.00959 2.69659 R63 2.75557 0.00079 0.00044 -0.00758 -0.00713 2.74844 R64 2.70003 0.00026 -0.00073 0.01200 0.01125 2.71128 R65 2.74158 0.00123 -0.00019 0.00262 0.00244 2.74402 R66 2.75723 0.00302 -0.00000 -0.00242 -0.00242 2.75481 R67 3.02473 0.00071 0.00005 0.00060 0.00064 3.02538 R68 1.83654 0.00018 0.00007 -0.00129 -0.00121 1.83532 R69 3.03083 0.00132 0.00014 0.00033 0.00047 3.03130 R70 1.83611 0.00041 0.00010 -0.00181 -0.00171 1.83440 R71 3.00793 0.00032 0.00008 0.00232 0.00240 3.01033 R72 1.83704 0.00023 0.00008 -0.00154 -0.00146 1.83558 R73 3.03075 -0.00011 0.00022 -0.00232 -0.00211 3.02865 R74 1.83555 0.00035 0.00012 -0.00226 -0.00215 1.83341 R75 2.81379 -0.00026 -0.00008 0.00071 0.00063 2.81442 R76 2.79721 -0.00307 -0.00010 -0.00062 -0.00072 2.79649 R77 2.78986 0.00026 0.00004 -0.00125 -0.00121 2.78865 R78 3.02234 -0.00057 0.00049 -0.00945 -0.00895 3.01338 R79 3.01028 0.00095 0.00023 0.00034 0.00057 3.01086 R80 3.00908 0.00300 -0.00014 0.00335 0.00320 3.01229 R81 3.08529 -0.00202 0.00056 -0.01223 -0.01167 3.07362 R82 3.10863 0.00359 0.00023 -0.00519 -0.00496 3.10367 A1 2.02245 -0.00003 -0.00001 0.00009 0.00006 2.02251 A2 2.01183 -0.00000 -0.00000 -0.00023 -0.00024 2.01159 A3 2.24890 0.00003 0.00001 0.00010 0.00010 2.24900 A4 2.18520 0.00062 0.00003 0.00251 0.00238 2.18757 A5 2.11630 -0.00106 -0.00014 -0.00217 -0.00247 2.11383 A6 1.98114 0.00045 0.00007 0.00053 0.00061 1.98175 A7 2.02176 0.00003 -0.00000 -0.00001 0.00001 2.02177 A8 1.94358 -0.00020 0.00005 -0.00066 -0.00063 1.94295 A9 2.31771 0.00016 -0.00005 0.00065 0.00061 2.31832 A10 2.21588 0.00007 0.00000 0.00020 0.00018 2.21606 A11 1.83098 -0.00014 -0.00009 0.00101 0.00099 1.83197 A12 2.23632 0.00007 0.00009 -0.00121 -0.00117 2.23515 A13 2.07485 -0.00012 -0.00002 -0.00005 -0.00007 2.07478 A14 2.13480 0.00009 -0.00004 0.00073 0.00069 2.13549 A15 2.07334 0.00004 0.00005 -0.00063 -0.00057 2.07276 A16 2.06358 0.00004 0.00003 -0.00057 -0.00051 2.06307 A17 2.06492 -0.00002 0.00001 -0.00031 -0.00027 2.06465 A18 2.15462 -0.00002 -0.00005 0.00091 0.00080 2.15542 A19 2.14500 -0.00016 0.00007 -0.00137 -0.00129 2.14371 A20 2.00121 -0.00015 0.00004 -0.00098 -0.00093 2.00028 A21 2.13681 0.00030 -0.00012 0.00232 0.00220 2.13900 A22 2.07724 -0.00032 0.00019 -0.00515 -0.00496 2.07227 A23 2.04144 0.00028 -0.00017 0.00371 0.00353 2.04497 A24 2.16451 0.00004 -0.00002 0.00144 0.00140 2.16591 A25 2.02508 0.00007 0.00001 -0.00166 -0.00163 2.02345 A26 2.12388 0.00017 -0.00016 0.00254 0.00232 2.12620 A27 2.13418 -0.00024 0.00014 -0.00081 -0.00065 2.13353 A28 2.01721 0.00003 0.00017 -0.00236 -0.00219 2.01502 A29 2.15930 -0.00000 -0.00015 0.00189 0.00175 2.16104 A30 2.10660 -0.00002 -0.00002 0.00043 0.00040 2.10700 A31 1.83133 -0.00006 0.00003 -0.00075 -0.00073 1.83060 A32 1.91364 0.00014 -0.00021 0.00494 0.00476 1.91841 A33 1.93298 -0.00007 0.00013 -0.00285 -0.00269 1.93029 A34 1.92311 0.00001 0.00014 -0.00322 -0.00305 1.92005 A35 1.93791 0.00015 -0.00011 0.00325 0.00318 1.94108 A36 1.92301 -0.00016 0.00001 -0.00130 -0.00138 1.92164 A37 1.94145 0.00044 -0.00115 0.01697 0.01583 1.95729 A38 1.95395 -0.00086 -0.00070 0.01135 0.01058 1.96453 A39 1.94165 0.00038 0.00006 -0.00175 -0.00159 1.94006 A40 1.75920 0.00137 0.00057 0.00129 0.00170 1.76090 A41 1.97067 -0.00164 0.00075 -0.01878 -0.01813 1.95254 A42 1.88932 0.00033 0.00053 -0.00924 -0.00879 1.88053 A43 1.91621 -0.00027 -0.00052 0.00805 0.00766 1.92387 A44 1.91920 -0.00031 0.00123 -0.02332 -0.02204 1.89716 A45 1.87867 -0.00016 -0.00100 0.01283 0.01188 1.89056 A46 1.77803 0.00055 -0.00042 0.00845 0.00793 1.78597 A47 1.96502 0.00001 0.00206 -0.02332 -0.02126 1.94377 A48 2.00509 0.00017 -0.00126 0.01610 0.01494 2.02003 A49 1.93686 0.00030 -0.00067 0.01122 0.01061 1.94747 A50 1.92554 0.00007 -0.00007 -0.00502 -0.00493 1.92061 A51 1.89273 0.00028 0.00077 -0.01083 -0.01023 1.88250 A52 1.77516 -0.00044 0.00094 -0.01425 -0.01384 1.76132 A53 2.03652 -0.00101 -0.00100 0.01283 0.01199 2.04852 A54 1.89285 0.00082 0.00006 0.00533 0.00568 1.89853 A55 1.93844 0.00023 -0.00006 0.00174 0.00178 1.94022 A56 1.94493 -0.00031 -0.00076 0.01196 0.01122 1.95615 A57 1.94792 -0.00045 0.00029 -0.00892 -0.00876 1.93916 A58 1.80381 -0.00045 0.00044 -0.00783 -0.00753 1.79628 A59 1.92675 -0.00012 0.00062 -0.00841 -0.00778 1.91897 A60 1.89663 0.00114 -0.00055 0.01190 0.01141 1.90803 A61 1.89896 -0.00011 -0.00012 -0.00684 -0.00698 1.89198 A62 1.92260 -0.00136 0.00130 -0.03198 -0.03046 1.89214 A63 1.90366 0.00000 0.00074 -0.01201 -0.01095 1.89271 A64 1.96134 0.00042 -0.00073 0.01836 0.01743 1.97877 A65 1.87729 -0.00098 0.00024 -0.00249 -0.00303 1.87426 A66 1.89878 0.00203 -0.00142 0.03490 0.03323 1.93201 A67 1.89398 0.00153 -0.00140 0.02919 0.02780 1.92178 A68 1.90175 -0.00023 -0.00033 0.00057 0.00033 1.90208 A69 1.93163 -0.00055 -0.00059 0.00673 0.00627 1.93789 A70 1.97585 -0.00031 0.00119 -0.01776 -0.01660 1.95925 A71 1.80981 -0.00103 0.00092 -0.01671 -0.01593 1.79387 A72 1.94912 0.00058 0.00017 -0.00131 -0.00151 1.94761 A73 1.90619 0.00039 0.00004 0.00181 0.00186 1.90805 A74 1.86146 -0.00053 0.00041 -0.00455 -0.00425 1.85721 A75 1.95899 -0.00045 0.00087 -0.01267 -0.01166 1.94734 A76 2.02961 0.00004 -0.00072 0.00927 0.00887 2.03848 A77 1.80415 -0.00000 0.00063 -0.01160 -0.01178 1.79237 A78 1.90586 0.00054 -0.00120 0.01699 0.01615 1.92201 A79 1.88016 0.00046 0.00015 -0.00102 -0.00089 1.87927 A80 1.93761 -0.00035 -0.00038 0.00528 0.00485 1.94245 A81 1.90345 -0.00002 0.00019 -0.00414 -0.00385 1.89960 A82 1.99194 0.00027 -0.00042 0.00870 0.00834 2.00027 A83 1.86080 0.00009 0.00007 -0.00268 -0.00275 1.85805 A84 1.88702 -0.00045 0.00042 -0.00695 -0.00652 1.88049 A85 1.90432 -0.00005 0.00015 -0.00166 -0.00121 1.90311 A86 1.93684 -0.00258 0.00077 -0.02904 -0.02835 1.90849 A87 1.87754 -0.00090 0.00073 -0.01929 -0.01889 1.85865 A88 1.93166 0.00225 -0.00143 0.03555 0.03399 1.96564 A89 1.92019 -0.00050 -0.00042 0.01235 0.01148 1.93167 A90 1.89254 0.00168 0.00026 0.00078 0.00059 1.89313 A91 1.91070 0.00052 0.00032 -0.00124 -0.00093 1.90977 A92 1.94369 -0.00281 0.00053 -0.01007 -0.00955 1.93414 A93 1.87988 -0.00314 0.00053 -0.00343 -0.00290 1.87699 A94 1.89785 0.00067 0.00016 0.00060 0.00072 1.89857 A95 1.91111 -0.00031 -0.00045 0.00739 0.00692 1.91803 A96 1.92045 0.00506 -0.00110 0.00699 0.00587 1.92633 A97 1.94035 -0.00004 -0.00002 -0.00003 -0.00003 1.94032 A98 2.06458 0.00003 0.00002 -0.00018 -0.00017 2.06441 A99 1.81863 -0.00010 -0.00007 0.00002 -0.00004 1.81859 A100 1.85030 -0.00001 0.00004 -0.00087 -0.00094 1.84936 A101 2.23888 0.00029 -0.00059 0.00736 0.00639 2.24527 A102 2.19263 -0.00028 0.00068 -0.00889 -0.00855 2.18408 A103 2.05149 -0.00035 0.00001 -0.00203 -0.00209 2.04940 A104 2.10533 -0.00077 0.00040 -0.00804 -0.00777 2.09756 A105 2.07198 0.00108 -0.00096 0.01777 0.01678 2.08876 A106 2.07204 -0.00009 0.00003 0.00454 0.00427 2.07631 A107 2.05458 -0.00003 -0.00007 0.00570 0.00535 2.05993 A108 2.07584 0.00012 -0.00006 0.00611 0.00578 2.08161 A109 2.07079 -0.00007 0.00010 -0.00095 -0.00100 2.06979 A110 2.04347 0.00007 0.00015 -0.00114 -0.00113 2.04234 A111 2.15158 -0.00007 0.00028 -0.00407 -0.00393 2.14765 A112 1.95408 -0.00022 0.00010 -0.00338 -0.00328 1.95080 A113 1.94511 -0.00009 0.00024 -0.00616 -0.00592 1.93920 A114 1.99351 -0.00001 -0.00003 -0.00291 -0.00294 1.99057 A115 1.91455 0.00003 -0.00016 0.00289 0.00273 1.91728 A116 1.91575 -0.00014 0.00050 -0.01691 -0.01722 1.89854 A117 1.86668 0.00055 -0.00054 0.00731 0.00684 1.87352 A118 1.85231 0.00068 0.00022 -0.00232 -0.00210 1.85020 A119 1.88491 0.00096 0.00100 -0.02250 -0.02150 1.86341 A120 1.83984 0.00030 0.00085 -0.00498 -0.00413 1.83571 A121 2.15814 -0.00137 -0.00177 0.02753 0.02576 2.18390 A122 2.07945 0.00562 -0.00056 0.02398 0.02342 2.10286 A123 2.08676 0.01106 0.00018 0.00576 0.00594 2.09271 A124 2.27974 0.01639 -0.00012 -0.00043 -0.00055 2.27919 A125 1.79595 -0.00033 -0.00025 0.00279 0.00253 1.79848 A126 2.02201 0.00021 0.00022 -0.00398 -0.00377 2.01824 A127 1.77697 0.00024 0.00030 -0.00595 -0.00565 1.77132 A128 2.01132 0.00023 0.00057 -0.01083 -0.01029 2.00103 A129 1.80115 -0.00028 -0.00011 0.00108 0.00097 1.80212 A130 2.02252 -0.00014 -0.00074 0.01664 0.01591 2.03843 A131 1.98684 0.00005 -0.00002 0.00248 0.00245 1.98929 A132 1.80071 -0.00086 -0.00017 -0.00520 -0.00539 1.79532 A133 1.81589 -0.00046 0.00034 -0.00558 -0.00526 1.81062 A134 2.05416 0.00091 -0.00024 0.01273 0.01249 2.06665 A135 1.99276 0.00127 0.00051 -0.00508 -0.00457 1.98819 A136 1.78390 -0.00132 -0.00045 -0.00149 -0.00195 1.78195 A137 2.03841 0.00064 0.00017 -0.00471 -0.00453 2.03387 A138 1.78831 -0.00423 -0.00020 0.00314 0.00293 1.79124 A139 1.72129 -0.00648 0.00034 -0.00781 -0.00748 1.71381 A140 2.06145 -0.00099 -0.00016 0.00472 0.00457 2.06602 A141 1.98175 0.00031 -0.00014 0.00835 0.00820 1.98995 A142 1.82902 0.01051 0.00006 -0.00632 -0.00626 1.82277 D1 -3.13007 -0.00011 -0.00030 0.00548 0.00519 -3.12488 D2 0.00743 -0.00002 0.00020 -0.00572 -0.00551 0.00192 D3 3.13777 0.00005 0.00029 -0.00718 -0.00688 3.13089 D4 0.00024 -0.00005 -0.00021 0.00396 0.00376 0.00401 D5 -3.10516 -0.00049 0.00153 -0.03709 -0.03553 -3.14069 D6 0.00110 -0.00020 0.00027 -0.00921 -0.00893 -0.00783 D7 3.09717 0.00070 -0.00139 0.03531 0.03382 3.13099 D8 0.01008 0.00068 -0.00503 0.08302 0.07812 0.08820 D9 -0.01065 0.00038 -0.00019 0.00856 0.00837 -0.00228 D10 -3.09774 0.00036 -0.00382 0.05626 0.05267 -3.04507 D11 -0.00097 -0.00011 -0.00013 0.00062 0.00052 -0.00045 D12 -3.14147 0.00019 0.00002 -0.00116 -0.00114 3.14058 D13 3.12508 -0.00001 0.00000 0.00023 0.00028 3.12536 D14 -0.01542 0.00028 0.00014 -0.00155 -0.00138 -0.01680 D15 0.00920 0.00003 0.00012 -0.00272 -0.00260 0.00659 D16 -3.11042 0.00003 0.00017 -0.00560 -0.00542 -3.11584 D17 -3.11267 -0.00008 -0.00004 -0.00220 -0.00228 -3.11495 D18 0.05090 -0.00008 0.00001 -0.00508 -0.00510 0.04580 D19 0.00907 -0.00006 -0.00025 0.00651 0.00623 0.01530 D20 3.13160 0.00006 -0.00010 0.00602 0.00593 3.13752 D21 -0.00676 0.00010 -0.00002 0.00320 0.00315 -0.00362 D22 3.13348 -0.00027 -0.00020 0.00538 0.00519 3.13867 D23 0.01507 -0.00038 0.00002 -0.00381 -0.00381 0.01126 D24 3.10402 -0.00034 0.00350 -0.04924 -0.04552 3.05850 D25 -3.12541 -0.00007 0.00016 -0.00562 -0.00550 -3.13091 D26 -0.03645 -0.00003 0.00365 -0.05105 -0.04721 -0.08366 D27 -0.00899 0.00003 0.00002 0.00077 0.00078 -0.00821 D28 3.11141 0.00004 -0.00003 0.00356 0.00351 3.11492 D29 -2.94432 -0.00002 -0.00032 -0.01266 -0.01303 -2.95736 D30 -0.22849 -0.00005 -0.00056 0.02923 0.02871 -0.19978 D31 0.21922 -0.00002 -0.00026 -0.01554 -0.01585 0.20337 D32 2.93506 -0.00005 -0.00051 0.02634 0.02589 2.96095 D33 -0.00115 -0.00005 -0.00016 0.00252 0.00239 0.00124 D34 -3.12218 0.00001 -0.00021 0.00430 0.00410 -3.11808 D35 3.12756 -0.00008 -0.00043 0.00531 0.00494 3.13249 D36 0.00653 -0.00001 -0.00048 0.00709 0.00664 0.01317 D37 -0.92213 -0.00006 0.00161 -0.02408 -0.02247 -0.94460 D38 1.08502 -0.00005 0.00160 -0.02399 -0.02236 1.06266 D39 -3.05390 0.00003 0.00157 -0.02293 -0.02134 -3.07525 D40 2.23236 -0.00003 0.00187 -0.02687 -0.02502 2.20734 D41 -2.04368 -0.00003 0.00187 -0.02678 -0.02491 -2.06858 D42 0.10059 0.00006 0.00184 -0.02572 -0.02389 0.07670 D43 3.03262 0.00002 -0.00109 0.01491 0.01378 3.04640 D44 0.24371 -0.00008 0.00080 -0.01279 -0.01187 0.23184 D45 -0.12797 -0.00004 -0.00104 0.01325 0.01220 -0.11577 D46 -2.91688 -0.00014 0.00085 -0.01445 -0.01346 -2.93034 D47 -0.02685 -0.00011 0.00044 -0.01105 -0.01057 -0.03741 D48 3.12397 -0.00018 0.00074 -0.01885 -0.01806 3.10590 D49 3.11570 0.00004 0.00031 -0.00251 -0.00220 3.11350 D50 -0.01666 -0.00002 0.00061 -0.01031 -0.00970 -0.02637 D51 -3.00717 0.00020 0.00084 -0.00317 -0.00235 -3.00952 D52 -0.21135 -0.00009 -0.00072 0.01872 0.01811 -0.19324 D53 0.13348 0.00004 0.00097 -0.01156 -0.01060 0.12289 D54 2.92931 -0.00024 -0.00059 0.01033 0.00986 2.93916 D55 3.13181 0.00015 -0.00229 0.05209 0.04981 -3.10156 D56 0.00375 -0.00001 -0.00270 0.05554 0.05286 0.05661 D57 -0.01907 0.00022 -0.00260 0.05997 0.05736 0.03829 D58 3.13606 0.00006 -0.00300 0.06342 0.06041 -3.08672 D59 -2.21580 -0.00008 -0.00171 0.02349 0.02178 -2.19402 D60 2.04006 -0.00005 -0.00177 0.02418 0.02240 2.06246 D61 -0.09550 -0.00005 -0.00188 0.02695 0.02507 -0.07043 D62 0.93559 -0.00015 -0.00139 0.01519 0.01382 0.94941 D63 -1.09173 -0.00012 -0.00145 0.01589 0.01443 -1.07729 D64 3.05590 -0.00012 -0.00156 0.01866 0.01710 3.07300 D65 3.07304 -0.00020 0.00087 -0.00688 -0.00600 3.06704 D66 0.13354 0.00022 -0.00237 0.02871 0.02632 0.15987 D67 -0.08165 -0.00005 0.00126 -0.01020 -0.00893 -0.09057 D68 -3.02114 0.00038 -0.00198 0.02538 0.02339 -2.99775 D69 -0.63518 -0.00015 0.00492 -0.05046 -0.04571 -0.68088 D70 -2.68324 -0.00012 0.00479 -0.04183 -0.03704 -2.72028 D71 1.54445 -0.00033 0.00458 -0.04510 -0.04051 1.50394 D72 1.43902 -0.00019 0.00393 -0.02929 -0.02540 1.41363 D73 -0.60904 -0.00017 0.00380 -0.02066 -0.01674 -0.62577 D74 -2.66453 -0.00037 0.00359 -0.02394 -0.02020 -2.68473 D75 -2.83253 0.00028 0.00518 -0.04700 -0.04189 -2.87443 D76 1.40259 0.00030 0.00504 -0.03836 -0.03323 1.36936 D77 -0.65290 0.00010 0.00484 -0.04164 -0.03670 -0.68960 D78 -1.84485 0.00002 -0.00351 -0.01548 -0.01897 -1.86382 D79 0.28908 -0.00151 -0.00243 -0.04867 -0.05106 0.23801 D80 2.37848 0.00062 -0.00446 0.00384 -0.00069 2.37780 D81 2.37322 -0.00089 -0.00219 -0.04086 -0.04317 2.33005 D82 -1.77604 -0.00242 -0.00111 -0.07405 -0.07526 -1.85131 D83 0.31336 -0.00029 -0.00314 -0.02153 -0.02489 0.28848 D84 0.30157 0.00016 -0.00353 -0.01667 -0.02021 0.28136 D85 2.43549 -0.00136 -0.00245 -0.04986 -0.05230 2.38318 D86 -1.75829 0.00076 -0.00448 0.00266 -0.00193 -1.76022 D87 -0.84947 -0.00011 -0.00201 0.04740 0.04535 -0.80412 D88 1.34778 -0.00050 -0.00291 0.05399 0.05107 1.39885 D89 -3.00333 0.00050 -0.00153 0.04060 0.03911 -2.96422 D90 0.40851 -0.00016 -0.00425 0.06362 0.05937 0.46788 D91 -1.67888 0.00036 -0.00358 0.05318 0.04963 -1.62925 D92 2.57878 -0.00066 -0.00346 0.04731 0.04386 2.62263 D93 2.44206 -0.00034 -0.00327 0.04463 0.04142 2.48349 D94 0.35468 0.00018 -0.00260 0.03420 0.03168 0.38635 D95 -1.67085 -0.00085 -0.00248 0.02833 0.02591 -1.64495 D96 -1.68417 0.00022 -0.00397 0.05711 0.05311 -1.63106 D97 2.51163 0.00074 -0.00330 0.04667 0.04337 2.55500 D98 0.48610 -0.00029 -0.00318 0.04080 0.03760 0.52370 D99 -2.86382 -0.00081 0.00049 -0.00833 -0.00785 -2.87166 D100 -0.75032 -0.00023 -0.00015 0.00135 0.00110 -0.74921 D101 1.36513 -0.00035 0.00133 -0.02076 -0.01934 1.34579 D102 1.38799 -0.00065 0.00079 -0.01216 -0.01139 1.37660 D103 -2.78170 -0.00007 0.00015 -0.00247 -0.00244 -2.78414 D104 -0.66625 -0.00019 0.00163 -0.02458 -0.02288 -0.68914 D105 -0.74162 -0.00113 -0.00077 0.00205 0.00124 -0.74039 D106 1.37188 -0.00055 -0.00141 0.01174 0.01019 1.38206 D107 -2.79587 -0.00067 0.00007 -0.01037 -0.01026 -2.80613 D108 2.48859 -0.00085 0.01090 -0.08066 -0.06969 2.41890 D109 -1.68035 -0.00129 0.01084 -0.07642 -0.06547 -1.74582 D110 0.34451 -0.00045 0.01089 -0.07111 -0.06039 0.28412 D111 2.85305 0.00030 -0.00429 0.07349 0.06932 2.92238 D112 0.74627 0.00067 -0.00436 0.07158 0.06722 0.81349 D113 -1.34165 -0.00003 -0.00291 0.05344 0.05049 -1.29117 D114 -1.37391 0.00044 -0.00460 0.07671 0.07218 -1.30172 D115 2.80250 0.00081 -0.00467 0.07480 0.07008 2.87258 D116 0.71457 0.00011 -0.00322 0.05666 0.05335 0.76792 D117 0.78240 -0.00058 -0.00522 0.08636 0.08120 0.86361 D118 -1.32438 -0.00021 -0.00529 0.08445 0.07910 -1.24528 D119 2.87088 -0.00091 -0.00385 0.06631 0.06237 2.93325 D120 1.31157 -0.00015 -0.00834 0.10702 0.09863 1.41020 D121 -0.89021 -0.00001 -0.00731 0.09108 0.08363 -0.80658 D122 -2.88033 0.00057 -0.00794 0.09782 0.09007 -2.79026 D123 2.22349 -0.00010 0.00249 -0.02700 -0.02443 2.19906 D124 0.06345 -0.00018 0.00315 -0.03901 -0.03581 0.02764 D125 -2.01860 0.00016 0.00283 -0.03368 -0.03074 -2.04934 D126 -1.97677 -0.00025 0.00230 -0.02362 -0.02123 -1.99800 D127 2.14637 -0.00033 0.00296 -0.03563 -0.03261 2.11377 D128 0.06432 0.00001 0.00263 -0.03030 -0.02753 0.03679 D129 0.07005 -0.00010 0.00299 -0.03192 -0.02895 0.04109 D130 -2.09000 -0.00019 0.00365 -0.04393 -0.04033 -2.13033 D131 2.11114 0.00015 0.00333 -0.03860 -0.03525 2.07588 D132 1.47966 -0.00061 -0.01123 0.01932 0.00817 1.48783 D133 -0.68516 -0.00049 -0.01182 0.02959 0.01762 -0.66754 D134 -2.65187 -0.00051 -0.01237 0.03679 0.02448 -2.62739 D135 0.84630 -0.00037 0.00502 0.01177 0.01699 0.86329 D136 2.96324 -0.00065 0.00474 0.01417 0.01877 2.98201 D137 -1.21225 0.00119 0.00352 0.05166 0.05525 -1.15700 D138 -1.27418 0.00045 0.00475 0.03062 0.03573 -1.23845 D139 0.84276 0.00017 0.00448 0.03302 0.03751 0.88027 D140 2.95046 0.00201 0.00325 0.07051 0.07399 3.02445 D141 2.93214 0.00006 0.00582 -0.00061 0.00512 2.93726 D142 -1.23410 -0.00021 0.00554 0.00179 0.00690 -1.22720 D143 0.87360 0.00163 0.00432 0.03928 0.04338 0.91697 D144 -1.92016 0.00131 0.00086 0.07657 0.07726 -1.84291 D145 0.13665 0.00063 0.00126 0.06056 0.06154 0.19819 D146 2.26541 0.00175 -0.00030 0.10166 0.10124 2.36665 D147 -2.72689 0.00021 -0.00837 0.12510 0.11673 -2.61016 D148 1.44945 0.00089 -0.00921 0.13256 0.12335 1.57280 D149 -0.64364 -0.00219 -0.00810 0.11896 0.11084 -0.53280 D150 1.44719 -0.00137 -0.00713 0.09927 0.09217 1.53936 D151 -0.65966 -0.00069 -0.00797 0.10673 0.09879 -0.56087 D152 -2.75275 -0.00378 -0.00686 0.09313 0.08628 -2.66647 D153 -0.58770 -0.00025 -0.00923 0.13313 0.12388 -0.46381 D154 -2.69454 0.00043 -0.01007 0.14059 0.13050 -2.56404 D155 1.49556 -0.00266 -0.00896 0.12698 0.11799 1.61355 D156 -1.28408 -0.00081 0.00153 -0.02422 -0.02279 -1.30687 D157 0.74379 0.00017 0.00013 0.00376 0.00372 0.74751 D158 2.87710 -0.00053 0.00225 -0.02874 -0.02657 2.85053 D159 2.98361 0.00041 -0.00257 0.03408 0.03154 3.01515 D160 -0.09352 0.00037 -0.00685 0.09013 0.08331 -0.01021 D161 -1.16906 0.00054 -0.00268 0.03907 0.03657 -1.13250 D162 2.03699 0.00050 -0.00696 0.09512 0.08834 2.12533 D163 0.86302 0.00096 -0.00318 0.04238 0.03899 0.90201 D164 -2.21411 0.00092 -0.00747 0.09843 0.09076 -2.12336 D165 1.51464 -0.00032 0.00207 -0.08417 -0.08207 1.43258 D166 -0.53720 -0.00057 0.00123 -0.07342 -0.07206 -0.60926 D167 -2.70817 -0.00090 0.00234 -0.08655 -0.08413 -2.79230 D168 1.55320 -0.00023 0.00458 -0.07193 -0.06733 1.48587 D169 -1.23165 -0.00003 0.00629 -0.09595 -0.08969 -1.32134 D170 -2.60121 0.00031 0.00419 -0.06284 -0.05854 -2.65975 D171 0.89713 0.00050 0.00589 -0.08687 -0.08091 0.81622 D172 -0.53403 0.00028 0.00431 -0.06564 -0.06139 -0.59542 D173 2.96431 0.00047 0.00602 -0.08966 -0.08375 2.88056 D174 1.52105 -0.00001 -0.00119 0.00798 0.00682 1.52787 D175 -0.50451 -0.00059 -0.00150 0.01266 0.01122 -0.49329 D176 -2.65350 -0.00071 -0.00128 0.00779 0.00656 -2.64694 D177 1.97502 -0.00211 -0.01082 0.05529 0.04436 2.01938 D178 -0.09744 -0.00124 -0.01119 0.06173 0.05061 -0.04683 D179 -2.21222 -0.00476 -0.00934 0.01010 0.00079 -2.21143 D180 -1.81677 0.00006 -0.00263 0.04583 0.04321 -1.77356 D181 0.25964 -0.00132 -0.00219 0.04650 0.04428 0.30392 D182 2.34466 0.00242 -0.00294 0.05609 0.05317 2.39783 D183 2.94584 0.00018 0.00114 -0.00942 -0.00827 2.93757 D184 0.73519 0.00000 0.00047 0.00491 0.00537 0.74056 D185 -1.47524 -0.00014 0.00105 -0.00927 -0.00823 -1.48347 D186 -1.70225 0.00011 0.00016 0.00316 0.00331 -1.69894 D187 0.51522 0.00028 0.00062 -0.00676 -0.00612 0.50910 D188 2.73734 0.00004 -0.00005 0.00835 0.00829 2.74563 D189 3.13680 -0.00026 -0.00059 0.01272 0.01213 -3.13426 D190 0.89055 -0.00081 -0.00015 -0.00120 -0.00134 0.88921 D191 -0.96658 0.00104 0.00029 0.00389 0.00416 -0.96242 D192 0.01400 -0.00004 0.00054 0.01711 0.01763 0.03162 D193 -2.26730 0.00444 0.00079 0.01153 0.01232 -2.25498 D194 2.14246 -0.00382 0.00068 0.01962 0.02031 2.16277 D195 -3.10956 0.00047 0.00558 -0.06888 -0.06330 3.11033 D196 -1.25151 0.00011 0.00537 -0.06741 -0.06205 -1.31356 D197 0.96353 0.00010 0.00553 -0.06961 -0.06406 0.89947 D198 3.03864 -0.00181 0.00517 -0.09280 -0.08764 2.95101 D199 0.83477 -0.00178 0.00549 -0.10039 -0.09490 0.73987 D200 -1.36316 -0.00297 0.00534 -0.10082 -0.09548 -1.45864 D201 2.69038 -0.00478 0.00286 -0.09238 -0.08951 2.60087 D202 0.42320 -0.00119 0.00292 -0.09226 -0.08934 0.33386 D203 -1.80308 -0.01009 0.00318 -0.10156 -0.09838 -1.90146 D204 -2.17098 0.00018 0.00413 -0.03467 -0.03055 -2.20152 D205 0.00503 0.00070 0.00467 -0.03869 -0.03401 -0.02898 D206 2.24251 0.00167 0.00436 -0.02690 -0.02255 2.21995 D207 2.79057 0.00169 0.00026 -0.01607 -0.01577 2.77479 D208 -1.32334 -0.00148 0.00061 -0.02259 -0.02199 -1.34533 D209 0.95073 0.00580 0.00035 -0.01547 -0.01514 0.93559 Item Value Threshold Converged? Maximum Force 0.016395 0.002500 NO RMS Force 0.001600 0.001667 YES Maximum Displacement 2.044294 0.010000 NO RMS Displacement 0.353562 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 6.004012 4.838022 -2.483000 2 1 0 1.415792 1.112665 0.066869 3 1 0 -9.114549 -1.327812 0.652452 4 1 0 -6.761944 -1.679868 0.120202 5 1 0 -5.938107 2.424672 0.301365 6 1 0 -9.870371 1.099034 0.283828 7 1 0 -9.415520 0.906340 1.966224 8 1 0 4.640088 -2.267310 1.134867 9 1 0 -2.953687 -0.252086 1.935685 10 1 0 3.399712 -0.145697 1.298151 11 1 0 -4.117885 1.646361 1.105546 12 1 0 4.598887 -2.184767 -1.707313 13 1 0 -2.660751 -1.267148 -0.932434 14 1 0 5.080617 0.753696 -1.096147 15 1 0 -4.893556 0.242009 -1.364440 16 1 0 3.233602 -3.781712 -0.555084 17 1 0 2.221173 -2.528718 0.205127 18 1 0 -3.383079 -2.960970 1.450422 19 1 0 -1.708135 -2.368391 1.298471 20 1 0 2.046917 6.899417 -2.054347 21 1 0 0.946364 5.754052 -1.349304 22 1 0 -9.707574 4.685271 1.447307 23 1 0 -10.180147 3.021697 1.555257 24 1 0 6.696563 -1.535979 0.766045 25 1 0 -1.043199 -0.054721 -0.032768 26 1 0 -2.222749 1.854492 -0.444148 27 6 0 5.050306 4.511842 -2.074014 28 6 0 2.005402 1.914941 -0.349360 29 6 0 2.672145 3.782056 -1.120775 30 6 0 3.781100 2.936360 -1.191539 31 6 0 2.870480 5.096561 -1.591868 32 6 0 -8.442014 -0.476753 0.627135 33 6 0 -7.154581 -0.696221 0.332940 34 6 0 -6.655763 1.626725 0.450964 35 6 0 -7.932261 1.949752 0.758680 36 6 0 -8.216473 3.398465 0.911385 37 6 0 -9.005012 0.890578 0.938199 38 6 0 4.820378 -1.529345 0.339703 39 6 0 -2.749638 -0.062728 0.875373 40 6 0 4.342218 -0.110840 0.739973 41 6 0 -3.752975 0.982017 0.313421 42 6 0 3.953167 -1.786619 -0.917413 43 6 0 -3.104346 -1.321574 0.073849 44 6 0 4.113027 0.518517 -0.639798 45 6 0 -4.885378 0.095570 -0.272721 46 6 0 2.818065 -2.777936 -0.677397 47 6 0 -2.628463 -2.586944 0.753735 48 7 0 4.997917 3.242323 -1.655635 49 7 0 4.080479 5.439170 -2.073318 50 7 0 1.568468 3.123409 -0.603318 51 7 0 3.341968 1.727271 -0.679135 52 7 0 -6.199977 0.333916 0.302025 53 7 0 1.892245 6.035141 -1.557508 54 7 0 -9.505082 3.712846 1.272316 55 8 0 6.956382 1.551640 3.066985 56 8 0 5.036196 0.177595 3.915757 57 8 0 -0.027984 -2.425723 -3.280680 58 8 0 -1.583473 -5.940512 -0.739118 59 8 0 -7.383349 4.284423 0.718177 60 8 0 6.914899 -1.015040 2.562179 61 8 0 -0.080408 -1.505224 -0.873705 62 8 0 -0.397348 -4.623596 1.189115 63 8 0 3.436588 -0.518590 -1.349089 64 8 0 -4.524664 -1.264080 0.009650 65 8 0 6.168234 -1.534157 -0.061083 66 8 0 -1.418052 0.386135 0.753390 67 8 0 -3.148352 1.718416 -0.729794 68 8 0 5.258639 0.710563 1.475412 69 8 0 1.984217 -2.818915 -1.865476 70 8 0 -2.384710 -3.632169 -0.232787 71 8 0 -0.126185 -4.065482 -1.353100 72 15 0 6.116428 0.230755 2.731107 73 15 0 0.411892 -2.584920 -1.757914 74 15 0 -1.087602 -4.550941 -0.113161 75 1 0 7.764158 1.610881 2.531039 76 1 0 5.324688 -0.418601 4.625422 77 1 0 0.289192 -3.137302 -3.860825 78 1 0 -1.374754 -6.668286 -0.132436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0654179 0.0278307 0.0224158 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7330.8087945629 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62128691 A.U. after 14 cycles Convg = 0.8104D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010578747 RMS 0.001517875 Step number 29 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.73D-01 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- -0.06371 0.00269 0.00413 0.00417 0.00509 Eigenvalues --- 0.00585 0.00767 0.00916 0.01172 0.01303 Eigenvalues --- 0.01390 0.01512 0.01737 0.01837 0.01952 Eigenvalues --- 0.01982 0.02043 0.02103 0.02192 0.02225 Eigenvalues --- 0.02239 0.02283 0.02323 0.02332 0.02382 Eigenvalues --- 0.02484 0.02565 0.02599 0.02710 0.02720 Eigenvalues --- 0.02844 0.02867 0.02875 0.03011 0.03203 Eigenvalues --- 0.03310 0.03394 0.03519 0.03665 0.03749 Eigenvalues --- 0.03887 0.04149 0.04432 0.04523 0.04617 Eigenvalues --- 0.04809 0.04856 0.04866 0.05041 0.05074 Eigenvalues --- 0.05103 0.05176 0.05301 0.05357 0.05397 Eigenvalues --- 0.05490 0.05520 0.05535 0.05542 0.05627 Eigenvalues --- 0.05711 0.05765 0.05831 0.05904 0.06066 Eigenvalues --- 0.06187 0.06355 0.06612 0.06905 0.07111 Eigenvalues --- 0.07142 0.07574 0.07658 0.07818 0.08536 Eigenvalues --- 0.08628 0.09309 0.09947 0.10005 0.10456 Eigenvalues --- 0.11110 0.11716 0.11928 0.12857 0.13480 Eigenvalues --- 0.13917 0.14109 0.14222 0.14267 0.14491 Eigenvalues --- 0.14849 0.15219 0.15405 0.15514 0.15807 Eigenvalues --- 0.15941 0.15992 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16022 Eigenvalues --- 0.16042 0.16063 0.16177 0.16325 0.16634 Eigenvalues --- 0.16777 0.17296 0.17353 0.17913 0.18454 Eigenvalues --- 0.18992 0.19788 0.20224 0.20375 0.21134 Eigenvalues --- 0.21510 0.21721 0.21913 0.21965 0.22013 Eigenvalues --- 0.22388 0.22611 0.23057 0.23249 0.23412 Eigenvalues --- 0.23545 0.23583 0.23788 0.24126 0.24644 Eigenvalues --- 0.24918 0.24982 0.24999 0.25002 0.25019 Eigenvalues --- 0.25156 0.25304 0.25582 0.25780 0.26622 Eigenvalues --- 0.27226 0.27319 0.27700 0.28155 0.28544 Eigenvalues --- 0.28990 0.30592 0.33787 0.33928 0.34063 Eigenvalues --- 0.34095 0.34098 0.34203 0.34236 0.34286 Eigenvalues --- 0.34297 0.34347 0.34374 0.34426 0.34477 Eigenvalues --- 0.34506 0.34652 0.36909 0.37032 0.37793 Eigenvalues --- 0.38172 0.38934 0.39795 0.40153 0.40436 Eigenvalues --- 0.40817 0.41636 0.42246 0.43240 0.44066 Eigenvalues --- 0.44239 0.44746 0.48386 0.48461 0.48637 Eigenvalues --- 0.49375 0.49538 0.50321 0.50586 0.50965 Eigenvalues --- 0.51297 0.51614 0.51872 0.52027 0.53075 Eigenvalues --- 0.53361 0.53698 0.55142 0.55474 0.55692 Eigenvalues --- 0.56486 0.57456 0.58585 0.60847 0.61104 Eigenvalues --- 0.61139 0.61871 0.62073 0.64588 0.65162 Eigenvalues --- 0.71436 0.76676 0.76785 0.76821 0.77681 Eigenvalues --- 0.83856 0.86475 0.91717 0.94262 0.94620 Eigenvalues --- 0.95495 0.98912 0.99329 0.99447 0.99762 Eigenvalues --- 1.00469 1.01031 1.067931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.063708 Eigenvector: 1 R1 0.00389 R2 0.00310 R3 0.00134 R4 0.00445 R5 -0.00385 R6 0.00046 R7 0.00108 R8 -0.00585 R9 0.00386 R10 -0.00102 R11 -0.00868 R12 -0.00224 R13 0.00612 R14 -0.00496 R15 -0.00005 R16 0.00000 R17 -0.00303 R18 0.00228 R19 0.00210 R20 0.00263 R21 0.00266 R22 0.00357 R23 0.00475 R24 -0.00057 R25 0.01391 R26 0.00511 R27 0.00152 R28 0.00048 R29 -0.00135 R30 0.01015 R31 -0.00463 R32 -0.00027 R33 0.00066 R34 -0.00296 R35 0.00292 R36 0.00138 R37 0.00275 R38 0.00097 R39 0.00372 R40 -0.00404 R41 0.00645 R42 -0.00158 R43 -0.00560 R44 -0.00197 R45 -0.00283 R46 0.00570 R47 -0.00344 R48 0.00317 R49 0.01354 R50 0.00295 R51 0.00612 R52 -0.00066 R53 -0.00999 R54 -0.00397 R55 -0.00221 R56 -0.01272 R57 -0.01026 R58 -0.00651 R59 -0.00121 R60 -0.00159 R61 -0.00871 R62 -0.00246 R63 -0.01348 R64 0.00398 R65 0.00036 R66 -0.01462 R67 -0.00246 R68 -0.00286 R69 -0.00508 R70 0.00003 R71 -0.00816 R72 -0.00312 R73 -0.00659 R74 -0.00228 R75 -0.00152 R76 0.00294 R77 -0.00248 R78 -0.01548 R79 -0.01140 R80 0.00249 R81 -0.02286 R82 -0.02830 A1 0.00049 A2 -0.00021 A3 0.00019 A4 -0.00590 A5 0.00988 A6 -0.00378 A7 -0.00380 A8 -0.00046 A9 0.00491 A10 0.00704 A11 0.00314 A12 -0.01017 A13 0.00139 A14 -0.00030 A15 -0.00135 A16 -0.00334 A17 -0.00455 A18 0.00785 A19 0.00394 A20 -0.00424 A21 0.00023 A22 -0.01173 A23 0.00498 A24 0.00661 A25 -0.01073 A26 0.00024 A27 0.01051 A28 -0.01135 A29 0.01225 A30 -0.00093 A31 -0.00225 A32 0.00798 A33 0.00101 A34 -0.00370 A35 0.00491 A36 -0.00749 A37 0.01156 A38 0.02087 A39 -0.00790 A40 -0.01093 A41 -0.02103 A42 0.00757 A43 0.00976 A44 -0.04893 A45 0.05778 A46 0.02857 A47 -0.08952 A48 0.03880 A49 -0.01026 A50 -0.00871 A51 -0.02154 A52 0.01152 A53 0.05869 A54 -0.03162 A55 0.01056 A56 0.00915 A57 -0.00363 A58 0.00325 A59 -0.03419 A60 0.01459 A61 0.02751 A62 -0.04471 A63 -0.02458 A64 0.02373 A65 0.01641 A66 0.00069 A67 0.03851 A68 0.03906 A69 0.00442 A70 -0.03582 A71 -0.02107 A72 -0.02805 A73 -0.00188 A74 -0.00185 A75 -0.02180 A76 -0.01707 A77 0.01074 A78 0.03051 A79 0.00929 A80 0.00450 A81 0.01117 A82 0.01007 A83 -0.01754 A84 -0.01813 A85 0.00287 A86 0.00876 A87 0.01423 A88 0.00950 A89 0.00445 A90 -0.03941 A91 0.00051 A92 -0.03031 A93 -0.00015 A94 0.00877 A95 0.00328 A96 0.01775 A97 -0.00367 A98 -0.00119 A99 0.00422 A100 -0.00236 A101 0.03127 A102 -0.02950 A103 -0.00533 A104 -0.00856 A105 0.01955 A106 0.00384 A107 0.00489 A108 0.00240 A109 -0.00179 A110 -0.00483 A111 -0.00234 A112 -0.00621 A113 -0.00707 A114 0.00306 A115 0.00917 A116 -0.00966 A117 0.02478 A118 -0.01221 A119 -0.08205 A120 -0.02763 A121 0.04051 A122 0.00793 A123 -0.01081 A124 -0.10089 A125 -0.00484 A126 -0.00396 A127 0.00068 A128 0.00357 A129 0.00313 A130 0.00110 A131 0.01186 A132 -0.00008 A133 -0.00310 A134 0.02254 A135 -0.03555 A136 0.00354 A137 -0.00419 A138 0.04468 A139 0.02777 A140 -0.00534 A141 0.01424 A142 -0.07610 D1 -0.01686 D2 0.02477 D3 0.01621 D4 -0.02520 D5 0.00237 D6 0.02871 D7 0.02021 D8 0.02899 D9 -0.00480 D10 0.00398 D11 -0.01644 D12 0.00436 D13 0.01943 D14 0.04023 D15 0.01615 D16 0.03204 D17 -0.02932 D18 -0.01343 D19 -0.04261 D20 0.00129 D21 -0.00248 D22 -0.02801 D23 -0.02127 D24 -0.02532 D25 -0.00015 D26 -0.00420 D27 0.00179 D28 -0.01352 D29 -0.02476 D30 0.00740 D31 -0.00891 D32 0.02325 D33 -0.00008 D34 0.00374 D35 -0.00488 D36 -0.00105 D37 -0.01506 D38 -0.01533 D39 -0.01666 D40 -0.01027 D41 -0.01053 D42 -0.01187 D43 0.01665 D44 -0.00595 D45 0.01321 D46 -0.00939 D47 -0.01361 D48 -0.02305 D49 0.00540 D50 -0.00404 D51 0.00849 D52 0.02553 D53 -0.01033 D54 0.00671 D55 -0.00992 D56 -0.00777 D57 -0.00044 D58 0.00171 D59 0.00877 D60 0.00793 D61 0.01447 D62 -0.00125 D63 -0.00209 D64 0.00445 D65 -0.01982 D66 0.02460 D67 -0.02175 D68 0.02267 D69 -0.01430 D70 -0.00622 D71 -0.00422 D72 0.00910 D73 0.01718 D74 0.01918 D75 0.00375 D76 0.01184 D77 0.01383 D78 0.00364 D79 -0.01850 D80 0.00947 D81 -0.01310 D82 -0.03524 D83 -0.00727 D84 0.01254 D85 -0.00959 D86 0.01837 D87 0.05650 D88 0.04940 D89 0.03034 D90 -0.01418 D91 -0.03204 D92 -0.03559 D93 -0.05148 D94 -0.06933 D95 -0.07288 D96 -0.03475 D97 -0.05260 D98 -0.05615 D99 0.06960 D100 0.12226 D101 0.05829 D102 0.06484 D103 0.11750 D104 0.05353 D105 0.13450 D106 0.18715 D107 0.12319 D108 0.24560 D109 0.23980 D110 0.23764 D111 0.01527 D112 0.03134 D113 -0.00504 D114 0.00591 D115 0.02197 D116 -0.01441 D117 0.06518 D118 0.08125 D119 0.04487 D120 0.02711 D121 0.01386 D122 -0.01334 D123 0.04669 D124 0.02659 D125 0.05533 D126 0.06567 D127 0.04557 D128 0.07431 D129 0.03450 D130 0.01440 D131 0.04314 D132 -0.03693 D133 -0.02385 D134 -0.01749 D135 -0.07848 D136 -0.06236 D137 -0.07842 D138 -0.09727 D139 -0.08115 D140 -0.09721 D141 -0.13554 D142 -0.11942 D143 -0.13548 D144 -0.03688 D145 -0.00858 D146 0.03238 D147 -0.13223 D148 -0.11979 D149 -0.14030 D150 -0.18465 D151 -0.17220 D152 -0.19272 D153 -0.11820 D154 -0.10576 D155 -0.12627 D156 -0.03577 D157 -0.00053 D158 -0.06937 D159 0.04234 D160 0.05034 D161 0.02702 D162 0.03502 D163 0.05251 D164 0.06051 D165 0.01231 D166 0.01841 D167 0.01598 D168 -0.03161 D169 -0.04993 D170 -0.00808 D171 -0.02640 D172 -0.03655 D173 -0.05487 D174 -0.04842 D175 -0.05560 D176 -0.04722 D177 0.09653 D178 0.08232 D179 0.09430 D180 0.13035 D181 0.13273 D182 0.15691 D183 -0.01997 D184 -0.01834 D185 -0.01779 D186 0.00209 D187 -0.00428 D188 0.00189 D189 0.03541 D190 -0.00122 D191 -0.00405 D192 0.06854 D193 0.04047 D194 0.10273 D195 -0.13344 D196 -0.13750 D197 -0.12957 D198 -0.06079 D199 -0.09199 D200 -0.06303 D201 -0.10692 D202 -0.13708 D203 -0.08489 D204 -0.04000 D205 -0.04875 D206 -0.04013 D207 -0.00257 D208 0.01678 D209 -0.04150 Cosine: 0.844 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.23087692 RMS(Int)= 0.00372697 Iteration 2 RMS(Cart)= 0.01864176 RMS(Int)= 0.00005022 Iteration 3 RMS(Cart)= 0.00010480 RMS(Int)= 0.00004693 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05557 0.00028 0.00000 0.00064 0.00064 2.05620 R2 2.03927 0.00199 0.00000 0.00195 0.00195 2.04122 R3 2.05037 0.00077 0.00000 0.00195 0.00195 2.05232 R4 2.04141 0.00074 0.00000 0.00159 0.00159 2.04300 R5 2.04766 0.00022 0.00000 0.00153 0.00153 2.04919 R6 2.08770 -0.00022 0.00000 -0.00039 -0.00039 2.08731 R7 2.09206 -0.00008 0.00000 -0.00077 -0.00077 2.09128 R8 2.07817 -0.00035 0.00000 -0.00026 -0.00026 2.07791 R9 2.07160 0.00054 0.00000 0.00180 0.00180 2.07341 R10 2.07104 0.00003 0.00000 -0.00024 -0.00024 2.07080 R11 2.07179 0.00008 0.00000 0.00142 0.00142 2.07321 R12 2.06959 0.00062 0.00000 0.00101 0.00101 2.07060 R13 2.08071 -0.00124 0.00000 -0.00369 -0.00369 2.07703 R14 2.06991 0.00042 0.00000 0.00128 0.00128 2.07119 R15 2.08158 -0.00021 0.00000 -0.00050 -0.00050 2.08109 R16 2.06595 0.00048 0.00000 0.00084 0.00084 2.06679 R17 2.06771 0.00001 0.00000 0.00059 0.00059 2.06829 R18 2.06553 -0.00002 0.00000 -0.00045 -0.00045 2.06507 R19 2.06275 0.00001 0.00000 0.00013 0.00013 2.06288 R20 1.90642 0.00035 0.00000 0.00095 0.00095 1.90737 R21 1.90577 0.00050 0.00000 0.00115 0.00115 1.90692 R22 1.90594 0.00071 0.00000 0.00120 0.00120 1.90714 R23 1.90240 0.00070 0.00000 0.00106 0.00106 1.90345 R24 1.85470 -0.00034 0.00000 -0.00125 -0.00125 1.85346 R25 1.84470 0.00053 0.00000 -0.00001 -0.00001 1.84469 R26 1.84851 -0.00162 0.00000 -0.00166 -0.00166 1.84685 R27 2.52790 -0.00002 0.00000 -0.00026 -0.00025 2.52765 R28 2.53569 0.00015 0.00000 0.00017 0.00017 2.53586 R29 2.47533 -0.00191 0.00000 -0.00221 -0.00222 2.47311 R30 2.62555 0.00094 0.00000 -0.00063 -0.00063 2.62491 R31 2.63885 0.00000 0.00000 0.00040 0.00040 2.63925 R32 2.66524 0.00010 0.00000 0.00002 0.00002 2.66526 R33 2.61826 0.00056 0.00000 0.00123 0.00122 2.61949 R34 2.52803 -0.00056 0.00000 -0.00069 -0.00069 2.52734 R35 2.61664 0.00077 0.00000 0.00160 0.00160 2.61824 R36 2.54466 -0.00029 0.00000 -0.00080 -0.00080 2.54387 R37 2.56269 -0.00028 0.00000 0.00104 0.00104 2.56373 R38 2.52984 -0.00033 0.00000 -0.00058 -0.00058 2.52925 R39 2.85550 -0.00035 0.00000 -0.00098 -0.00099 2.85451 R40 2.65465 0.00072 0.00000 0.00113 0.00114 2.65579 R41 2.55531 0.00013 0.00000 -0.00025 -0.00025 2.55506 R42 2.60569 0.00072 0.00000 0.00163 0.00164 2.60732 R43 2.80474 0.00022 0.00000 0.00139 0.00139 2.80613 R44 2.86895 0.00029 0.00000 0.00109 0.00109 2.87003 R45 2.59768 0.00077 0.00000 0.00145 0.00145 2.59913 R46 2.32701 -0.00013 0.00000 -0.00059 -0.00059 2.32641 R47 2.92817 -0.00048 0.00000 0.00204 0.00201 2.93018 R48 2.92669 -0.00026 0.00000 -0.00284 -0.00273 2.92396 R49 2.65731 0.00169 0.00000 -0.00177 -0.00177 2.65554 R50 2.93606 0.00194 0.00000 0.00475 0.00474 2.94080 R51 2.89871 0.00161 0.00000 0.00141 0.00142 2.90013 R52 2.66544 0.00577 0.00000 0.00620 0.00620 2.67164 R53 2.89837 -0.00031 0.00000 0.00127 0.00116 2.89952 R54 2.70924 -0.00089 0.00000 0.00039 0.00039 2.70962 R55 2.93467 -0.00008 0.00000 0.00219 0.00216 2.93683 R56 2.66990 -0.00199 0.00000 -0.00487 -0.00487 2.66503 R57 2.88378 -0.00398 0.00000 -0.00227 -0.00227 2.88152 R58 2.71299 -0.00093 0.00000 -0.00073 -0.00065 2.71234 R59 2.85959 0.00194 0.00000 0.00435 0.00435 2.86394 R60 2.68895 0.00051 0.00000 0.00036 0.00040 2.68934 R61 2.71040 -0.00032 0.00000 0.00265 0.00265 2.71305 R62 2.69659 -0.00228 0.00000 -0.00520 -0.00526 2.69133 R63 2.74844 0.00240 0.00000 0.00793 0.00793 2.75637 R64 2.71128 -0.00200 0.00000 -0.00643 -0.00644 2.70484 R65 2.74402 -0.00148 0.00000 -0.00047 -0.00047 2.74354 R66 2.75481 -0.00009 0.00000 0.00301 0.00301 2.75782 R67 3.02538 0.00091 0.00000 0.00104 0.00104 3.02642 R68 1.83532 0.00084 0.00000 0.00174 0.00174 1.83706 R69 3.03130 0.00155 0.00000 0.00136 0.00136 3.03266 R70 1.83440 0.00127 0.00000 0.00230 0.00230 1.83669 R71 3.01033 0.00026 0.00000 -0.00108 -0.00108 3.00925 R72 1.83558 0.00088 0.00000 0.00190 0.00190 1.83748 R73 3.02865 0.00160 0.00000 0.00301 0.00301 3.03165 R74 1.83341 0.00132 0.00000 0.00261 0.00261 1.83601 R75 2.81442 -0.00020 0.00000 -0.00023 -0.00023 2.81419 R76 2.79649 -0.00206 0.00000 -0.00153 -0.00153 2.79497 R77 2.78865 0.00072 0.00000 0.00141 0.00141 2.79005 R78 3.01338 0.00145 0.00000 0.00689 0.00689 3.02028 R79 3.01086 -0.00107 0.00000 -0.00003 -0.00003 3.01082 R80 3.01229 -0.00176 0.00000 -0.00024 -0.00024 3.01204 R81 3.07362 0.00141 0.00000 0.00837 0.00837 3.08199 R82 3.10367 0.00020 0.00000 0.00445 0.00445 3.10812 A1 2.02251 -0.00008 0.00000 -0.00039 -0.00041 2.02210 A2 2.01159 0.00003 0.00000 0.00037 0.00035 2.01194 A3 2.24900 0.00006 0.00000 0.00015 0.00014 2.24914 A4 2.18757 -0.00090 0.00000 -0.00014 -0.00014 2.18744 A5 2.11383 0.00043 0.00000 -0.00158 -0.00158 2.11225 A6 1.98175 0.00047 0.00000 0.00169 0.00168 1.98343 A7 2.02177 0.00002 0.00000 0.00034 0.00034 2.02211 A8 1.94295 0.00042 0.00000 0.00076 0.00075 1.94371 A9 2.31832 -0.00044 0.00000 -0.00104 -0.00103 2.31729 A10 2.21606 0.00023 0.00000 -0.00011 -0.00012 2.21594 A11 1.83197 -0.00062 0.00000 -0.00120 -0.00121 1.83076 A12 2.23515 0.00040 0.00000 0.00132 0.00132 2.23647 A13 2.07478 -0.00021 0.00000 -0.00052 -0.00052 2.07426 A14 2.13549 -0.00016 0.00000 -0.00042 -0.00042 2.13507 A15 2.07276 0.00036 0.00000 0.00094 0.00094 2.07370 A16 2.06307 -0.00004 0.00000 0.00043 0.00043 2.06350 A17 2.06465 -0.00001 0.00000 0.00025 0.00025 2.06490 A18 2.15542 0.00004 0.00000 -0.00070 -0.00071 2.15471 A19 2.14371 -0.00024 0.00000 -0.00043 -0.00044 2.14328 A20 2.00028 -0.00005 0.00000 -0.00002 -0.00002 2.00025 A21 2.13900 0.00028 0.00000 0.00041 0.00041 2.13941 A22 2.07227 -0.00029 0.00000 0.00055 0.00055 2.07283 A23 2.04497 0.00048 0.00000 0.00050 0.00050 2.04547 A24 2.16591 -0.00019 0.00000 -0.00105 -0.00105 2.16486 A25 2.02345 0.00005 0.00000 0.00162 0.00163 2.02508 A26 2.12620 0.00015 0.00000 -0.00003 -0.00004 2.12616 A27 2.13353 -0.00020 0.00000 -0.00159 -0.00159 2.13195 A28 2.01502 0.00045 0.00000 0.00181 0.00180 2.01682 A29 2.16104 -0.00040 0.00000 -0.00159 -0.00159 2.15945 A30 2.10700 -0.00004 0.00000 -0.00014 -0.00015 2.10686 A31 1.83060 -0.00002 0.00000 0.00003 0.00003 1.83063 A32 1.91841 -0.00015 0.00000 -0.00272 -0.00272 1.91569 A33 1.93029 0.00001 0.00000 0.00076 0.00076 1.93105 A34 1.92005 0.00001 0.00000 0.00203 0.00204 1.92209 A35 1.94108 0.00009 0.00000 -0.00055 -0.00054 1.94054 A36 1.92164 0.00006 0.00000 0.00040 0.00038 1.92202 A37 1.95729 -0.00115 0.00000 -0.01089 -0.01093 1.94636 A38 1.96453 0.00077 0.00000 -0.00815 -0.00820 1.95633 A39 1.94006 -0.00040 0.00000 0.00168 0.00175 1.94181 A40 1.76090 -0.00209 0.00000 0.00220 0.00221 1.76311 A41 1.95254 0.00226 0.00000 0.00974 0.00968 1.96222 A42 1.88053 0.00062 0.00000 0.00602 0.00595 1.88648 A43 1.92387 -0.00169 0.00000 -0.01480 -0.01472 1.90915 A44 1.89716 0.00193 0.00000 0.01547 0.01541 1.91257 A45 1.89056 -0.00133 0.00000 -0.00563 -0.00555 1.88500 A46 1.78597 -0.00196 0.00000 -0.00622 -0.00616 1.77981 A47 1.94377 0.00500 0.00000 0.03120 0.03123 1.97500 A48 2.02003 -0.00201 0.00000 -0.02045 -0.02038 1.99965 A49 1.94747 -0.00122 0.00000 -0.01441 -0.01439 1.93308 A50 1.92061 -0.00103 0.00000 -0.00154 -0.00152 1.91909 A51 1.88250 0.00125 0.00000 0.01076 0.01065 1.89315 A52 1.76132 0.00103 0.00000 0.00710 0.00701 1.76833 A53 2.04852 -0.00162 0.00000 -0.00880 -0.00881 2.03970 A54 1.89853 0.00159 0.00000 0.00719 0.00725 1.90578 A55 1.94022 -0.00107 0.00000 -0.00372 -0.00372 1.93651 A56 1.95615 0.00010 0.00000 -0.01169 -0.01168 1.94447 A57 1.93916 0.00046 0.00000 0.00388 0.00383 1.94299 A58 1.79628 0.00125 0.00000 0.00458 0.00453 1.80081 A59 1.91897 0.00160 0.00000 0.01094 0.01094 1.92991 A60 1.90803 -0.00230 0.00000 -0.00371 -0.00376 1.90427 A61 1.89198 -0.00155 0.00000 -0.00124 -0.00122 1.89076 A62 1.89214 0.00313 0.00000 0.02192 0.02208 1.91422 A63 1.89271 0.00178 0.00000 0.01648 0.01660 1.90931 A64 1.97877 0.00040 0.00000 -0.01100 -0.01125 1.96751 A65 1.87426 0.00218 0.00000 0.00034 0.00007 1.87432 A66 1.93201 -0.00583 0.00000 -0.02510 -0.02527 1.90674 A67 1.92178 -0.00156 0.00000 -0.01827 -0.01825 1.90352 A68 1.90208 -0.00047 0.00000 -0.00112 -0.00103 1.90105 A69 1.93789 0.00014 0.00000 -0.01056 -0.01049 1.92740 A70 1.95925 0.00248 0.00000 0.01571 0.01566 1.97490 A71 1.79387 0.00096 0.00000 0.01183 0.01170 1.80558 A72 1.94761 -0.00149 0.00000 0.00237 0.00210 1.94971 A73 1.90805 -0.00028 0.00000 0.00326 0.00326 1.91132 A74 1.85721 0.00183 0.00000 0.00723 0.00725 1.86446 A75 1.94734 0.00071 0.00000 0.00761 0.00764 1.95497 A76 2.03848 -0.00082 0.00000 -0.00596 -0.00594 2.03254 A77 1.79237 0.00048 0.00000 0.00444 0.00421 1.79658 A78 1.92201 -0.00194 0.00000 -0.01624 -0.01620 1.90581 A79 1.87927 0.00007 0.00000 0.00594 0.00596 1.88523 A80 1.94245 -0.00066 0.00000 -0.00576 -0.00578 1.93668 A81 1.89960 -0.00018 0.00000 -0.00187 -0.00187 1.89773 A82 2.00027 0.00129 0.00000 0.00010 0.00011 2.00038 A83 1.85805 -0.00006 0.00000 0.00254 0.00250 1.86056 A84 1.88049 -0.00050 0.00000 -0.00080 -0.00079 1.87970 A85 1.90311 0.00009 0.00000 0.00043 0.00051 1.90362 A86 1.90849 0.00339 0.00000 0.01404 0.01399 1.92248 A87 1.85865 0.00118 0.00000 0.00880 0.00869 1.86734 A88 1.96564 -0.00322 0.00000 -0.01538 -0.01540 1.95024 A89 1.93167 0.00014 0.00000 -0.00911 -0.00919 1.92248 A90 1.89313 -0.00128 0.00000 0.00288 0.00277 1.89590 A91 1.90977 -0.00046 0.00000 0.00124 0.00119 1.91095 A92 1.93414 0.00133 0.00000 0.00213 0.00210 1.93625 A93 1.87699 0.00165 0.00000 -0.00140 -0.00139 1.87559 A94 1.89857 0.00158 0.00000 0.01131 0.01129 1.90987 A95 1.91803 -0.00057 0.00000 -0.00989 -0.00987 1.90816 A96 1.92633 -0.00356 0.00000 -0.00373 -0.00372 1.92261 A97 1.94032 -0.00018 0.00000 -0.00017 -0.00017 1.94016 A98 2.06441 0.00008 0.00000 0.00031 0.00031 2.06472 A99 1.81859 -0.00005 0.00000 -0.00089 -0.00091 1.81768 A100 1.84936 -0.00022 0.00000 -0.00024 -0.00025 1.84910 A101 2.24527 -0.00198 0.00000 -0.00734 -0.00735 2.23791 A102 2.18408 0.00219 0.00000 0.00823 0.00822 2.19230 A103 2.04940 -0.00037 0.00000 -0.00042 -0.00044 2.04896 A104 2.09756 -0.00112 0.00000 -0.00025 -0.00028 2.09728 A105 2.08876 0.00142 0.00000 -0.00326 -0.00329 2.08547 A106 2.07631 0.00011 0.00000 -0.00254 -0.00264 2.07367 A107 2.05993 -0.00007 0.00000 -0.00322 -0.00331 2.05662 A108 2.08161 -0.00009 0.00000 -0.00290 -0.00299 2.07862 A109 2.06979 -0.00018 0.00000 -0.00165 -0.00166 2.06813 A110 2.04234 0.00001 0.00000 -0.00052 -0.00053 2.04181 A111 2.14765 0.00006 0.00000 0.00030 0.00028 2.14793 A112 1.95080 0.00015 0.00000 0.00161 0.00161 1.95241 A113 1.93920 0.00014 0.00000 0.00336 0.00336 1.94255 A114 1.99057 0.00019 0.00000 0.00205 0.00205 1.99262 A115 1.91728 -0.00007 0.00000 -0.00147 -0.00147 1.91580 A116 1.89854 -0.00117 0.00000 0.00902 0.00908 1.90762 A117 1.87352 0.00083 0.00000 -0.00171 -0.00164 1.87188 A118 1.85020 0.00182 0.00000 0.00097 0.00097 1.85118 A119 1.86341 0.00806 0.00000 0.04013 0.04013 1.90353 A120 1.83571 -0.00084 0.00000 0.00054 0.00054 1.83625 A121 2.18390 -0.00463 0.00000 -0.01659 -0.01659 2.16731 A122 2.10286 -0.00463 0.00000 -0.00719 -0.00719 2.09567 A123 2.09271 -0.00153 0.00000 0.00745 0.00745 2.10016 A124 2.27919 -0.01058 0.00000 0.00946 0.00946 2.28865 A125 1.79848 -0.00104 0.00000 -0.00499 -0.00498 1.79349 A126 2.01824 0.00076 0.00000 0.00393 0.00394 2.02218 A127 1.77132 0.00144 0.00000 0.00524 0.00524 1.77656 A128 2.00103 0.00117 0.00000 0.00668 0.00667 2.00770 A129 1.80212 -0.00057 0.00000 -0.00314 -0.00314 1.79899 A130 2.03843 -0.00179 0.00000 -0.00825 -0.00825 2.03017 A131 1.98929 0.00059 0.00000 0.00001 -0.00000 1.98929 A132 1.79532 0.00057 0.00000 0.00231 0.00229 1.79761 A133 1.81062 0.00078 0.00000 0.00304 0.00302 1.81365 A134 2.06665 -0.00374 0.00000 -0.01113 -0.01113 2.05552 A135 1.98819 -0.00142 0.00000 0.00117 0.00117 1.98936 A136 1.78195 0.00410 0.00000 0.00668 0.00668 1.78862 A137 2.03387 0.00027 0.00000 0.00489 0.00488 2.03876 A138 1.79124 0.00277 0.00000 -0.00269 -0.00270 1.78854 A139 1.71381 0.00321 0.00000 0.00185 0.00185 1.71567 A140 2.06602 -0.00127 0.00000 -0.00805 -0.00804 2.05798 A141 1.98995 0.00040 0.00000 -0.00229 -0.00229 1.98766 A142 1.82277 -0.00495 0.00000 0.00831 0.00832 1.83108 D1 -3.12488 -0.00049 0.00000 -0.00778 -0.00777 -3.13266 D2 0.00192 0.00032 0.00000 0.00338 0.00338 0.00530 D3 3.13089 0.00047 0.00000 0.00716 0.00716 3.13805 D4 0.00401 -0.00033 0.00000 -0.00393 -0.00393 0.00007 D5 -3.14069 0.00068 0.00000 0.01427 0.01429 -3.12640 D6 -0.00783 0.00080 0.00000 0.01068 0.01068 0.00285 D7 3.13099 -0.00065 0.00000 -0.01135 -0.01136 3.11963 D8 0.08820 -0.00068 0.00000 -0.01897 -0.01895 0.06925 D9 -0.00228 -0.00076 0.00000 -0.00793 -0.00794 -0.01022 D10 -3.04507 -0.00079 0.00000 -0.01556 -0.01552 -3.06060 D11 -0.00045 -0.00011 0.00000 -0.00381 -0.00381 -0.00426 D12 3.14058 -0.00006 0.00000 0.00143 0.00143 -3.14118 D13 3.12536 0.00006 0.00000 -0.00025 -0.00024 3.12512 D14 -0.01680 0.00011 0.00000 0.00500 0.00500 -0.01180 D15 0.00659 0.00010 0.00000 0.00313 0.00312 0.00972 D16 -3.11584 0.00010 0.00000 0.00334 0.00334 -3.11250 D17 -3.11495 -0.00013 0.00000 -0.00143 -0.00143 -3.11638 D18 0.04580 -0.00013 0.00000 -0.00122 -0.00122 0.04458 D19 0.01530 -0.00055 0.00000 -0.00956 -0.00956 0.00574 D20 3.13752 -0.00033 0.00000 -0.00516 -0.00516 3.13236 D21 -0.00362 -0.00008 0.00000 0.00075 0.00075 -0.00287 D22 3.13867 -0.00014 0.00000 -0.00568 -0.00569 3.13298 D23 0.01126 0.00035 0.00000 0.00141 0.00141 0.01267 D24 3.05850 0.00009 0.00000 0.00759 0.00762 3.06613 D25 -3.13091 0.00040 0.00000 0.00674 0.00673 -3.12418 D26 -0.08366 0.00014 0.00000 0.01291 0.01294 -0.07072 D27 -0.00821 0.00009 0.00000 0.00022 0.00022 -0.00799 D28 3.11492 0.00008 0.00000 -0.00000 -0.00000 3.11492 D29 -2.95736 -0.00007 0.00000 0.00720 0.00718 -2.95017 D30 -0.19978 -0.00018 0.00000 -0.01769 -0.01767 -0.21745 D31 0.20337 -0.00006 0.00000 0.00743 0.00741 0.21078 D32 2.96095 -0.00018 0.00000 -0.01746 -0.01744 2.94351 D33 0.00124 -0.00012 0.00000 -0.00151 -0.00151 -0.00027 D34 -3.11808 0.00004 0.00000 0.00115 0.00115 -3.11692 D35 3.13249 -0.00020 0.00000 -0.00384 -0.00383 3.12866 D36 0.01317 -0.00004 0.00000 -0.00117 -0.00117 0.01200 D37 -0.94460 0.00008 0.00000 0.00670 0.00670 -0.93791 D38 1.06266 -0.00003 0.00000 0.00634 0.00634 1.06900 D39 -3.07525 0.00013 0.00000 0.00728 0.00728 -3.06796 D40 2.20734 0.00016 0.00000 0.00903 0.00902 2.21636 D41 -2.06858 0.00005 0.00000 0.00866 0.00866 -2.05992 D42 0.07670 0.00021 0.00000 0.00961 0.00961 0.08630 D43 3.04640 0.00001 0.00000 -0.00468 -0.00468 3.04172 D44 0.23184 0.00000 0.00000 0.00905 0.00906 0.24090 D45 -0.11577 -0.00014 0.00000 -0.00715 -0.00715 -0.12292 D46 -2.93034 -0.00014 0.00000 0.00658 0.00659 -2.92374 D47 -0.03741 -0.00000 0.00000 0.00456 0.00456 -0.03285 D48 3.10590 -0.00010 0.00000 0.00422 0.00422 3.11013 D49 3.11350 0.00009 0.00000 0.00413 0.00413 3.11763 D50 -0.02637 -0.00000 0.00000 0.00379 0.00378 -0.02258 D51 -3.00952 0.00023 0.00000 0.00529 0.00529 -3.00423 D52 -0.19324 -0.00026 0.00000 -0.00779 -0.00778 -0.20102 D53 0.12289 0.00014 0.00000 0.00572 0.00572 0.12860 D54 2.93916 -0.00035 0.00000 -0.00736 -0.00735 2.93181 D55 -3.10156 -0.00019 0.00000 -0.02354 -0.02354 -3.12511 D56 0.05661 -0.00049 0.00000 -0.02898 -0.02898 0.02763 D57 0.03829 -0.00010 0.00000 -0.02320 -0.02320 0.01510 D58 -3.08672 -0.00040 0.00000 -0.02863 -0.02863 -3.11535 D59 -2.19402 -0.00004 0.00000 -0.00815 -0.00815 -2.20216 D60 2.06246 -0.00008 0.00000 -0.00832 -0.00832 2.05414 D61 -0.07043 -0.00018 0.00000 -0.01080 -0.01080 -0.08123 D62 0.94941 -0.00014 0.00000 -0.00851 -0.00851 0.94090 D63 -1.07729 -0.00017 0.00000 -0.00868 -0.00869 -1.08598 D64 3.07300 -0.00028 0.00000 -0.01117 -0.01117 3.06183 D65 3.06704 -0.00034 0.00000 -0.00767 -0.00767 3.05937 D66 0.15987 0.00020 0.00000 0.00177 0.00177 0.16163 D67 -0.09057 -0.00005 0.00000 -0.00244 -0.00243 -0.09300 D68 -2.99775 0.00048 0.00000 0.00701 0.00701 -2.99074 D69 -0.68088 0.00072 0.00000 0.02371 0.02364 -0.65724 D70 -2.72028 0.00186 0.00000 0.02765 0.02763 -2.69265 D71 1.50394 -0.00001 0.00000 0.01827 0.01829 1.52223 D72 1.41363 -0.00012 0.00000 0.01046 0.01041 1.42403 D73 -0.62577 0.00102 0.00000 0.01440 0.01439 -0.61138 D74 -2.68473 -0.00085 0.00000 0.00502 0.00506 -2.67968 D75 -2.87443 0.00037 0.00000 0.02234 0.02232 -2.85211 D76 1.36936 0.00152 0.00000 0.02628 0.02631 1.39567 D77 -0.68960 -0.00035 0.00000 0.01690 0.01697 -0.67263 D78 -1.86382 -0.00045 0.00000 0.00415 0.00418 -1.85964 D79 0.23801 0.00269 0.00000 0.02394 0.02397 0.26199 D80 2.37780 -0.00289 0.00000 -0.01475 -0.01477 2.36303 D81 2.33005 0.00178 0.00000 0.01941 0.01941 2.34946 D82 -1.85131 0.00491 0.00000 0.03920 0.03920 -1.81211 D83 0.28848 -0.00067 0.00000 0.00050 0.00046 0.28894 D84 0.28136 -0.00002 0.00000 0.00521 0.00521 0.28656 D85 2.38318 0.00312 0.00000 0.02500 0.02500 2.40818 D86 -1.76022 -0.00246 0.00000 -0.01370 -0.01374 -1.77396 D87 -0.80412 -0.00024 0.00000 -0.01086 -0.01086 -0.81499 D88 1.39885 -0.00033 0.00000 -0.01645 -0.01650 1.38235 D89 -2.96422 -0.00136 0.00000 -0.00584 -0.00578 -2.96999 D90 0.46788 -0.00051 0.00000 -0.03383 -0.03387 0.43401 D91 -1.62925 -0.00083 0.00000 -0.02088 -0.02091 -1.65016 D92 2.62263 0.00046 0.00000 -0.02375 -0.02381 2.59883 D93 2.48349 -0.00001 0.00000 -0.02549 -0.02547 2.45801 D94 0.38635 -0.00033 0.00000 -0.01254 -0.01252 0.37384 D95 -1.64495 0.00096 0.00000 -0.01542 -0.01541 -1.66036 D96 -1.63106 -0.00098 0.00000 -0.03729 -0.03728 -1.66833 D97 2.55500 -0.00131 0.00000 -0.02434 -0.02432 2.53068 D98 0.52370 -0.00001 0.00000 -0.02722 -0.02722 0.49648 D99 -2.87166 -0.00077 0.00000 -0.01412 -0.01412 -2.88578 D100 -0.74921 -0.00077 0.00000 -0.01774 -0.01783 -0.76704 D101 1.34579 -0.00073 0.00000 0.00006 0.00009 1.34588 D102 1.37660 0.00130 0.00000 -0.00071 -0.00069 1.37591 D103 -2.78414 0.00130 0.00000 -0.00432 -0.00440 -2.78854 D104 -0.68914 0.00134 0.00000 0.01347 0.01351 -0.67562 D105 -0.74039 -0.00242 0.00000 -0.02379 -0.02381 -0.76420 D106 1.38206 -0.00243 0.00000 -0.02741 -0.02752 1.35454 D107 -2.80613 -0.00239 0.00000 -0.00961 -0.00960 -2.81573 D108 2.41890 -0.00181 0.00000 -0.04053 -0.04051 2.37839 D109 -1.74582 -0.00165 0.00000 -0.04310 -0.04295 -1.78877 D110 0.28412 -0.00190 0.00000 -0.04216 -0.04232 0.24179 D111 2.92238 0.00057 0.00000 -0.02505 -0.02504 2.89733 D112 0.81349 -0.00104 0.00000 -0.03302 -0.03302 0.78047 D113 -1.29117 0.00151 0.00000 -0.01252 -0.01252 -1.30369 D114 -1.30172 -0.00072 0.00000 -0.03848 -0.03849 -1.34022 D115 2.87258 -0.00233 0.00000 -0.04644 -0.04647 2.82611 D116 0.76792 0.00022 0.00000 -0.02595 -0.02597 0.74195 D117 0.86361 -0.00129 0.00000 -0.04147 -0.04145 0.82216 D118 -1.24528 -0.00290 0.00000 -0.04943 -0.04943 -1.29471 D119 2.93325 -0.00035 0.00000 -0.02894 -0.02893 2.90432 D120 1.41020 -0.00105 0.00000 -0.04669 -0.04678 1.36342 D121 -0.80658 0.00080 0.00000 -0.02945 -0.02947 -0.83605 D122 -2.79026 -0.00068 0.00000 -0.03836 -0.03826 -2.82852 D123 2.19906 -0.00006 0.00000 0.01050 0.01051 2.20957 D124 0.02764 -0.00016 0.00000 0.01334 0.01336 0.04100 D125 -2.04934 -0.00026 0.00000 0.01253 0.01256 -2.03678 D126 -1.99800 -0.00054 0.00000 0.00304 0.00305 -1.99495 D127 2.11377 -0.00063 0.00000 0.00588 0.00590 2.11966 D128 0.03679 -0.00074 0.00000 0.00507 0.00510 0.04189 D129 0.04109 0.00094 0.00000 0.01628 0.01626 0.05735 D130 -2.13033 0.00084 0.00000 0.01913 0.01910 -2.11122 D131 2.07588 0.00073 0.00000 0.01831 0.01831 2.09419 D132 1.48783 -0.00023 0.00000 -0.01134 -0.01130 1.47653 D133 -0.66754 -0.00031 0.00000 -0.01696 -0.01701 -0.68455 D134 -2.62739 -0.00141 0.00000 -0.02617 -0.02616 -2.65355 D135 0.86329 0.00112 0.00000 0.03659 0.03665 0.89994 D136 2.98201 0.00148 0.00000 0.03675 0.03673 3.01874 D137 -1.15700 -0.00141 0.00000 0.01695 0.01697 -1.14003 D138 -1.23845 0.00064 0.00000 0.02992 0.03012 -1.20832 D139 0.88027 0.00100 0.00000 0.03008 0.03020 0.91047 D140 3.02445 -0.00189 0.00000 0.01028 0.01044 3.03489 D141 2.93726 0.00180 0.00000 0.05540 0.05526 2.99252 D142 -1.22720 0.00215 0.00000 0.05556 0.05534 -1.17186 D143 0.91697 -0.00074 0.00000 0.03577 0.03557 0.95255 D144 -1.84291 -0.00007 0.00000 -0.02383 -0.02390 -1.86681 D145 0.19819 0.00019 0.00000 -0.01652 -0.01655 0.18164 D146 2.36665 -0.00156 0.00000 -0.04594 -0.04587 2.32078 D147 -2.61016 0.00032 0.00000 -0.04843 -0.04841 -2.65857 D148 1.57280 -0.00095 0.00000 -0.05851 -0.05853 1.51427 D149 -0.53280 0.00094 0.00000 -0.05121 -0.05120 -0.58399 D150 1.53936 0.00097 0.00000 -0.03491 -0.03488 1.50448 D151 -0.56087 -0.00030 0.00000 -0.04499 -0.04499 -0.60586 D152 -2.66647 0.00159 0.00000 -0.03768 -0.03766 -2.70413 D153 -0.46381 -0.00083 0.00000 -0.06099 -0.06099 -0.52481 D154 -2.56404 -0.00210 0.00000 -0.07107 -0.07111 -2.63515 D155 1.61355 -0.00021 0.00000 -0.06376 -0.06378 1.54977 D156 -1.30687 0.00051 0.00000 0.01086 0.01081 -1.29606 D157 0.74751 -0.00071 0.00000 -0.00873 -0.00881 0.73870 D158 2.85053 0.00206 0.00000 0.01807 0.01802 2.86855 D159 3.01515 0.00004 0.00000 0.01694 0.01693 3.03209 D160 -0.01021 0.00018 0.00000 0.00864 0.00864 -0.00157 D161 -1.13250 0.00055 0.00000 0.02288 0.02288 -1.10962 D162 2.12533 0.00069 0.00000 0.01459 0.01459 2.13991 D163 0.90201 -0.00083 0.00000 0.01256 0.01257 0.91457 D164 -2.12336 -0.00068 0.00000 0.00427 0.00427 -2.11908 D165 1.43258 0.00067 0.00000 0.03611 0.03613 1.46870 D166 -0.60926 0.00041 0.00000 0.02637 0.02639 -0.58288 D167 -2.79230 0.00214 0.00000 0.03943 0.03942 -2.75288 D168 1.48587 -0.00012 0.00000 0.03145 0.03146 1.51732 D169 -1.32134 0.00023 0.00000 0.04494 0.04494 -1.27640 D170 -2.65975 0.00043 0.00000 0.03489 0.03491 -2.62484 D171 0.81622 0.00077 0.00000 0.04838 0.04840 0.86462 D172 -0.59542 0.00080 0.00000 0.03760 0.03758 -0.55784 D173 2.88056 0.00114 0.00000 0.05109 0.05106 2.93162 D174 1.52787 0.00116 0.00000 0.01238 0.01236 1.54023 D175 -0.49329 0.00119 0.00000 0.00504 0.00502 -0.48826 D176 -2.64694 -0.00003 0.00000 0.00390 0.00389 -2.64305 D177 2.01938 0.00261 0.00000 0.00800 0.00796 2.02734 D178 -0.04683 0.00174 0.00000 0.00723 0.00726 -0.03957 D179 -2.21143 0.00656 0.00000 0.03057 0.03058 -2.18085 D180 -1.77356 -0.00227 0.00000 -0.04296 -0.04296 -1.81652 D181 0.30392 -0.00217 0.00000 -0.04784 -0.04785 0.25607 D182 2.39783 -0.00282 0.00000 -0.04248 -0.04247 2.35537 D183 2.93757 0.00058 0.00000 0.00235 0.00235 2.93992 D184 0.74056 -0.00060 0.00000 -0.00488 -0.00487 0.73569 D185 -1.48347 0.00012 0.00000 -0.00081 -0.00082 -1.48429 D186 -1.69894 0.00019 0.00000 0.00053 0.00053 -1.69841 D187 0.50910 0.00112 0.00000 0.00600 0.00601 0.51511 D188 2.74563 -0.00085 0.00000 -0.00260 -0.00261 2.74302 D189 -3.13426 -0.00110 0.00000 -0.00783 -0.00783 3.14110 D190 0.88921 0.00285 0.00000 0.00464 0.00464 0.89386 D191 -0.96242 -0.00198 0.00000 -0.00422 -0.00422 -0.96664 D192 0.03162 -0.00049 0.00000 -0.00351 -0.00352 0.02810 D193 -2.25498 -0.00137 0.00000 0.00596 0.00597 -2.24901 D194 2.16277 0.00232 0.00000 -0.00268 -0.00267 2.16010 D195 3.11033 0.00069 0.00000 0.01679 0.01678 3.12712 D196 -1.31356 -0.00015 0.00000 0.01219 0.01218 -1.30138 D197 0.89947 -0.00029 0.00000 0.01283 0.01285 0.91232 D198 2.95101 -0.00008 0.00000 0.01903 0.01903 2.97004 D199 0.73987 0.00122 0.00000 0.02472 0.02471 0.76458 D200 -1.45864 0.00217 0.00000 0.02501 0.02502 -1.43362 D201 2.60087 0.00052 0.00000 0.01030 0.01031 2.61119 D202 0.33386 -0.00137 0.00000 0.01203 0.01202 0.34588 D203 -1.90146 0.00342 0.00000 0.01381 0.01381 -1.88765 D204 -2.20152 -0.00091 0.00000 0.00632 0.00633 -2.19520 D205 -0.02898 -0.00047 0.00000 0.00918 0.00918 -0.01980 D206 2.21995 -0.00306 0.00000 0.00081 0.00080 2.22075 D207 2.77479 -0.00157 0.00000 0.02165 0.02166 2.79645 D208 -1.34533 0.00099 0.00000 0.02758 0.02757 -1.31776 D209 0.93559 -0.00439 0.00000 0.02209 0.02209 0.95768 Item Value Threshold Converged? Maximum Force 0.010579 0.002500 NO RMS Force 0.001518 0.001667 YES Maximum Displacement 1.507717 0.010000 NO RMS Displacement 0.243196 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 5.211436 5.318839 -2.419868 2 1 0 1.365323 0.878918 0.212571 3 1 0 -8.915996 -1.677051 0.808190 4 1 0 -6.538001 -1.913086 0.323872 5 1 0 -5.986057 2.240653 0.183985 6 1 0 -9.825481 0.655972 0.256605 7 1 0 -9.368829 0.630069 1.948833 8 1 0 4.896476 -2.145573 0.837012 9 1 0 -2.837661 -0.185269 2.039943 10 1 0 3.542629 -0.157526 1.208180 11 1 0 -4.110247 1.576127 1.132485 12 1 0 4.673362 -1.941784 -1.982087 13 1 0 -2.487556 -1.306201 -0.781510 14 1 0 4.939265 1.052755 -1.231252 15 1 0 -4.784545 0.049092 -1.295855 16 1 0 3.449643 -3.654977 -0.747421 17 1 0 2.431536 -2.438986 0.065654 18 1 0 -3.113678 -2.952288 1.671938 19 1 0 -1.457287 -2.335847 1.430656 20 1 0 1.086598 6.820165 -1.513847 21 1 0 0.203996 5.499173 -0.810439 22 1 0 -9.925116 4.326588 1.080815 23 1 0 -10.293914 2.648271 1.305068 24 1 0 6.877996 -1.253304 0.392083 25 1 0 -0.876108 -0.062485 0.100678 26 1 0 -2.229810 1.872656 -0.415186 27 6 0 4.345089 4.846411 -1.961384 28 6 0 1.814988 1.778850 -0.180732 29 6 0 2.175660 3.760214 -0.862638 30 6 0 3.369404 3.070819 -1.086900 31 6 0 2.165844 5.115910 -1.251492 32 6 0 -8.299125 -0.787318 0.722593 33 6 0 -6.996789 -0.943122 0.456097 34 6 0 -6.651873 1.410667 0.393032 35 6 0 -7.950874 1.670759 0.663359 36 6 0 -8.336639 3.104478 0.689393 37 6 0 -8.952204 0.559471 0.926025 38 6 0 4.984119 -1.359204 0.073451 39 6 0 -2.636121 -0.050831 0.969825 40 6 0 4.431939 -0.004160 0.586547 41 6 0 -3.694501 0.914762 0.362179 42 6 0 4.055725 -1.617556 -1.137108 43 6 0 -2.931683 -1.358289 0.222528 44 6 0 4.039107 0.678875 -0.730044 45 6 0 -4.774602 -0.051384 -0.199230 46 6 0 2.989035 -2.668106 -0.847920 47 6 0 -2.396654 -2.585091 0.933541 48 7 0 4.489730 3.558446 -1.630736 49 7 0 3.273564 5.639715 -1.808919 50 7 0 1.214165 2.935367 -0.299941 51 7 0 3.129306 1.784983 -0.630153 52 7 0 -6.109954 0.142392 0.354689 53 7 0 1.087038 5.916803 -1.063626 54 7 0 -9.655566 3.358747 0.985202 55 8 0 7.079390 1.677591 2.867966 56 8 0 5.275222 0.159442 3.713983 57 8 0 -0.036366 -2.426925 -3.254773 58 8 0 -1.290624 -5.943367 -0.519584 59 8 0 -7.555737 4.026825 0.454787 60 8 0 7.140405 -0.853198 2.193676 61 8 0 0.075087 -1.449080 -0.873801 62 8 0 -0.045985 -4.502972 1.287765 63 8 0 3.418474 -0.373254 -1.462273 64 8 0 -4.352133 -1.376955 0.137090 65 8 0 6.302395 -1.255432 -0.402058 66 8 0 -1.309997 0.419017 0.830606 67 8 0 -3.137968 1.653692 -0.702305 68 8 0 5.345519 0.839150 1.300820 69 8 0 2.084968 -2.735383 -1.981905 70 8 0 -2.165292 -3.660967 -0.024968 71 8 0 0.042887 -4.025649 -1.284348 72 15 0 6.292819 0.335953 2.485665 73 15 0 0.518240 -2.541910 -1.766480 74 15 0 -0.818610 -4.511846 0.029662 75 1 0 7.857239 1.815175 2.301347 76 1 0 5.624536 -0.461099 4.375474 77 1 0 0.253658 -3.143818 -3.844194 78 1 0 -1.009137 -6.640535 0.095789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0681133 0.0285113 0.0227857 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7377.2507529499 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62402030 A.U. after 13 cycles Convg = 0.3820D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015420766 RMS 0.001331672 Step number 30 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.37D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.13648 0.00260 0.00400 0.00418 0.00504 Eigenvalues --- 0.00551 0.00751 0.00885 0.01149 0.01355 Eigenvalues --- 0.01451 0.01516 0.01735 0.01836 0.01946 Eigenvalues --- 0.01983 0.02042 0.02102 0.02185 0.02228 Eigenvalues --- 0.02246 0.02283 0.02283 0.02327 0.02383 Eigenvalues --- 0.02467 0.02564 0.02598 0.02697 0.02718 Eigenvalues --- 0.02852 0.02869 0.02875 0.03004 0.03202 Eigenvalues --- 0.03337 0.03387 0.03539 0.03670 0.03779 Eigenvalues --- 0.03854 0.04010 0.04422 0.04478 0.04572 Eigenvalues --- 0.04727 0.04814 0.04875 0.05008 0.05068 Eigenvalues --- 0.05095 0.05124 0.05295 0.05413 0.05455 Eigenvalues --- 0.05495 0.05520 0.05530 0.05541 0.05641 Eigenvalues --- 0.05680 0.05719 0.05841 0.05976 0.06030 Eigenvalues --- 0.06202 0.06351 0.06673 0.06823 0.07104 Eigenvalues --- 0.07142 0.07598 0.07637 0.07833 0.08562 Eigenvalues --- 0.08606 0.09100 0.09950 0.10086 0.10510 Eigenvalues --- 0.11115 0.11731 0.11954 0.12900 0.13532 Eigenvalues --- 0.13960 0.14092 0.14295 0.14358 0.14534 Eigenvalues --- 0.14973 0.15219 0.15470 0.15535 0.15791 Eigenvalues --- 0.15911 0.15958 0.15995 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16011 Eigenvalues --- 0.16024 0.16046 0.16095 0.16282 0.16501 Eigenvalues --- 0.16776 0.17282 0.17761 0.18147 0.18764 Eigenvalues --- 0.18912 0.19898 0.20285 0.20434 0.20792 Eigenvalues --- 0.21508 0.21580 0.21810 0.21938 0.22009 Eigenvalues --- 0.22319 0.22611 0.23013 0.23184 0.23354 Eigenvalues --- 0.23524 0.23583 0.23956 0.24185 0.24661 Eigenvalues --- 0.24919 0.24981 0.25001 0.25004 0.25018 Eigenvalues --- 0.25136 0.25318 0.25542 0.25804 0.26396 Eigenvalues --- 0.27285 0.27442 0.27789 0.28333 0.28868 Eigenvalues --- 0.29224 0.29645 0.33788 0.33930 0.34062 Eigenvalues --- 0.34096 0.34097 0.34209 0.34238 0.34262 Eigenvalues --- 0.34302 0.34347 0.34379 0.34422 0.34474 Eigenvalues --- 0.34500 0.34646 0.36899 0.37020 0.37777 Eigenvalues --- 0.38195 0.38917 0.39794 0.40105 0.40394 Eigenvalues --- 0.40810 0.41630 0.43017 0.43264 0.44015 Eigenvalues --- 0.44289 0.44652 0.48386 0.48488 0.48650 Eigenvalues --- 0.49407 0.49569 0.50302 0.50583 0.50966 Eigenvalues --- 0.51292 0.51620 0.51845 0.52012 0.53082 Eigenvalues --- 0.53362 0.53785 0.55217 0.55488 0.55732 Eigenvalues --- 0.56509 0.57454 0.58509 0.60846 0.61103 Eigenvalues --- 0.61138 0.61864 0.61994 0.64578 0.65163 Eigenvalues --- 0.71456 0.76672 0.76809 0.76833 0.77909 Eigenvalues --- 0.85809 0.90318 0.92643 0.94443 0.94712 Eigenvalues --- 0.95572 0.98630 0.99366 0.99441 0.99756 Eigenvalues --- 1.00450 1.01029 1.312501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.136484 Eigenvector: 1 R1 -0.00767 R2 -0.00485 R3 -0.00956 R4 -0.01195 R5 0.00144 R6 0.00201 R7 -0.00093 R8 0.01069 R9 -0.01256 R10 0.00138 R11 0.00852 R12 -0.00510 R13 0.00762 R14 0.00188 R15 0.00454 R16 -0.00379 R17 0.00170 R18 -0.00221 R19 -0.00104 R20 -0.00549 R21 -0.00705 R22 -0.01009 R23 -0.01131 R24 0.00311 R25 -0.01361 R26 -0.00676 R27 -0.00183 R28 -0.00039 R29 0.01546 R30 -0.00608 R31 0.00487 R32 -0.00140 R33 -0.00671 R34 0.00757 R35 -0.01447 R36 -0.00043 R37 -0.00042 R38 0.00167 R39 0.00106 R40 -0.00272 R41 -0.00822 R42 -0.00159 R43 0.00342 R44 0.00066 R45 -0.00411 R46 -0.00470 R47 0.01257 R48 0.00152 R49 -0.03051 R50 -0.01239 R51 -0.02898 R52 -0.02261 R53 0.01254 R54 0.00501 R55 -0.00880 R56 0.02768 R57 0.02496 R58 0.01187 R59 -0.03660 R60 -0.00219 R61 0.01520 R62 0.01007 R63 -0.01344 R64 0.00696 R65 0.00031 R66 0.00242 R67 -0.00651 R68 -0.00327 R69 -0.00970 R70 -0.00950 R71 0.00371 R72 -0.00300 R73 -0.00311 R74 -0.00679 R75 0.00331 R76 0.01596 R77 -0.00169 R78 0.00680 R79 0.00860 R80 -0.00668 R81 0.02554 R82 0.01636 A1 0.00115 A2 -0.00016 A3 -0.00117 A4 0.00706 A5 -0.00121 A6 -0.00627 A7 0.00327 A8 -0.00228 A9 -0.00158 A10 -0.00969 A11 0.00204 A12 0.00777 A13 0.00198 A14 0.00097 A15 -0.00270 A16 0.00349 A17 0.00485 A18 -0.00827 A19 0.00030 A20 0.00647 A21 -0.00661 A22 0.02201 A23 -0.01517 A24 -0.00665 A25 0.01042 A26 -0.00419 A27 -0.00624 A28 0.00718 A29 -0.00912 A30 0.00189 A31 0.00365 A32 -0.00913 A33 0.00093 A34 0.00363 A35 -0.00995 A36 0.01032 A37 0.00108 A38 -0.01643 A39 0.00382 A40 0.01297 A41 0.01204 A42 -0.01385 A43 0.02105 A44 0.03347 A45 -0.04766 A46 -0.02201 A47 0.02658 A48 -0.00603 A49 0.03239 A50 0.02256 A51 0.00169 A52 -0.01438 A53 -0.03773 A54 -0.00249 A55 -0.00402 A56 -0.00622 A57 0.00552 A58 -0.00644 A59 0.01558 A60 -0.00518 A61 -0.00484 A62 0.01799 A63 -0.00989 A64 -0.03394 A65 -0.02359 A66 0.05314 A67 -0.03922 A68 -0.03509 A69 0.00512 A70 0.01041 A71 0.02063 A72 0.03960 A73 -0.00484 A74 -0.01876 A75 0.01443 A76 0.02869 A77 -0.01099 A78 -0.00668 A79 -0.02242 A80 0.01061 A81 -0.00625 A82 -0.02762 A83 0.01674 A84 0.03015 A85 -0.00470 A86 -0.02100 A87 -0.02179 A88 0.00246 A89 0.00522 A90 0.03875 A91 -0.00152 A92 0.04748 A93 0.01506 A94 -0.04710 A95 0.01155 A96 -0.02437 A97 0.00613 A98 -0.00034 A99 -0.00008 A100 0.00619 A101 -0.01329 A102 0.00825 A103 0.01382 A104 0.02781 A105 -0.04538 A106 -0.00458 A107 -0.00429 A108 -0.00404 A109 0.00661 A110 0.00508 A111 0.00373 A112 0.00813 A113 0.00741 A114 -0.00342 A115 -0.00769 A116 0.01824 A117 -0.03536 A118 -0.01186 A119 -0.02296 A120 0.02965 A121 0.00023 A122 -0.02307 A123 -0.06347 A124 0.08798 A125 0.02048 A126 -0.00625 A127 -0.01679 A128 -0.01740 A129 0.01051 A130 0.01201 A131 -0.02256 A132 0.00750 A133 -0.00034 A134 0.00760 A135 0.04643 A136 -0.04375 A137 -0.00570 A138 -0.04160 A139 -0.01214 A140 0.03151 A141 -0.02585 A142 0.05055 D1 0.03026 D2 -0.03112 D3 -0.02752 D4 0.03357 D5 -0.00155 D6 -0.04119 D7 -0.02501 D8 -0.03934 D9 0.01266 D10 -0.00168 D11 0.02121 D12 -0.00615 D13 -0.02099 D14 -0.04835 D15 -0.01882 D16 -0.03449 D17 0.03471 D18 0.01904 D19 0.05521 D20 0.00353 D21 0.00187 D22 0.03545 D23 0.02181 D24 0.03422 D25 -0.00592 D26 0.00648 D27 -0.00478 D28 0.01037 D29 0.02948 D30 -0.00535 D31 0.01376 D32 -0.02106 D33 0.00264 D34 -0.00522 D35 0.00908 D36 0.00122 D37 0.01666 D38 0.01790 D39 0.01476 D40 0.01022 D41 0.01146 D42 0.00832 D43 -0.01674 D44 0.00428 D45 -0.00954 D46 0.01148 D47 0.01576 D48 0.02962 D49 -0.00885 D50 0.00500 D51 -0.01798 D52 -0.02412 D53 0.00645 D54 0.00032 D55 0.00533 D56 0.01062 D57 -0.00857 D58 -0.00328 D59 -0.00742 D60 -0.00642 D61 -0.01140 D62 0.00727 D63 0.00827 D64 0.00329 D65 0.03283 D66 -0.04114 D67 0.02763 D68 -0.04634 D69 0.01102 D70 -0.02072 D71 0.01117 D72 -0.00034 D73 -0.03207 D74 -0.00018 D75 -0.00436 D76 -0.03610 D77 -0.00421 D78 0.00585 D79 0.00326 D80 0.03289 D81 0.00452 D82 0.00193 D83 0.03155 D84 -0.00970 D85 -0.01229 D86 0.01734 D87 -0.05069 D88 -0.03685 D89 -0.02310 D90 0.01927 D91 0.03221 D92 0.03466 D93 0.05497 D94 0.06790 D95 0.07035 D96 0.04756 D97 0.06049 D98 0.06295 D99 -0.03727 D100 -0.10301 D101 -0.03612 D102 -0.06390 D103 -0.12963 D104 -0.06274 D105 -0.07828 D106 -0.14402 D107 -0.07713 D108 -0.19608 D109 -0.18576 D110 -0.19955 D111 -0.03612 D112 -0.02793 D113 -0.02755 D114 0.00277 D115 0.01096 D116 0.01134 D117 -0.05017 D118 -0.04197 D119 -0.04159 D120 0.00001 D121 -0.01624 D122 0.02685 D123 -0.04223 D124 -0.01923 D125 -0.05204 D126 -0.05372 D127 -0.03072 D128 -0.06353 D129 -0.04144 D130 -0.01844 D131 -0.05125 D132 0.06004 D133 0.05005 D134 0.05228 D135 0.06930 D136 0.05048 D137 0.08484 D138 0.08545 D139 0.06663 D140 0.10100 D141 0.10073 D142 0.08191 D143 0.11627 D144 0.00630 D145 -0.01791 D146 -0.04203 D147 0.11301 D148 0.11545 D149 0.14606 D150 0.18103 D151 0.18347 D152 0.21408 D153 0.12135 D154 0.12379 D155 0.15440 D156 0.04372 D157 0.01163 D158 0.05794 D159 -0.05194 D160 -0.06848 D161 -0.05353 D162 -0.07007 D163 -0.05438 D164 -0.07092 D165 -0.00740 D166 -0.00216 D167 -0.02615 D168 0.04010 D169 0.04969 D170 -0.00203 D171 0.00756 D172 0.02308 D173 0.03267 D174 0.02250 D175 0.04302 D176 0.04915 D177 -0.11277 D178 -0.09730 D179 -0.12895 D180 -0.07286 D181 -0.05968 D182 -0.12560 D183 0.01041 D184 0.02095 D185 0.02242 D186 -0.01001 D187 -0.01355 D188 -0.00143 D189 -0.02346 D190 -0.02408 D191 0.02071 D192 -0.07001 D193 -0.07241 D194 -0.11277 D195 0.12069 D196 0.14042 D197 0.13413 D198 0.11545 D199 0.13384 D200 0.10369 D201 0.19422 D202 0.21526 D203 0.18222 D204 0.06281 D205 0.06257 D206 0.06915 D207 0.00554 D208 -0.02134 D209 0.04208 Cosine: 0.505 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.81927 -0.11048 0.32105 -0.02984 Cosine: 0.958 > 0.710 Length: 0.977 GDIIS step was calculated using 4 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.19417059 RMS(Int)= 0.00153710 Iteration 2 RMS(Cart)= 0.00712856 RMS(Int)= 0.00001408 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00001402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05620 0.00004 0.00000 0.00048 0.00048 2.05668 R2 2.04122 0.00050 0.00087 -0.00138 -0.00051 2.04071 R3 2.05232 0.00006 0.00002 0.00069 0.00071 2.05303 R4 2.04300 0.00000 0.00001 0.00067 0.00068 2.04368 R5 2.04919 0.00002 0.00029 -0.00031 -0.00002 2.04917 R6 2.08731 -0.00006 0.00005 -0.00022 -0.00017 2.08714 R7 2.09128 0.00009 -0.00017 0.00040 0.00023 2.09151 R8 2.07791 0.00002 0.00041 -0.00094 -0.00053 2.07738 R9 2.07341 0.00006 -0.00029 0.00126 0.00097 2.07437 R10 2.07080 0.00010 -0.00006 0.00030 0.00024 2.07104 R11 2.07321 0.00016 0.00033 -0.00004 0.00028 2.07350 R12 2.07060 -0.00001 -0.00029 0.00062 0.00034 2.07094 R13 2.07703 -0.00002 -0.00011 -0.00230 -0.00242 2.07461 R14 2.07119 -0.00004 0.00018 -0.00033 -0.00014 2.07105 R15 2.08109 -0.00009 0.00018 -0.00076 -0.00059 2.08050 R16 2.06679 0.00013 0.00007 0.00025 0.00032 2.06711 R17 2.06829 -0.00020 -0.00002 -0.00014 -0.00015 2.06814 R18 2.06507 0.00007 -0.00005 0.00018 0.00014 2.06521 R19 2.06288 0.00004 0.00002 -0.00019 -0.00018 2.06271 R20 1.90737 0.00004 0.00012 0.00025 0.00037 1.90774 R21 1.90692 0.00003 0.00007 0.00040 0.00048 1.90740 R22 1.90714 0.00015 -0.00002 0.00078 0.00076 1.90790 R23 1.90345 0.00020 -0.00006 0.00094 0.00089 1.90434 R24 1.85346 0.00003 -0.00007 -0.00015 -0.00022 1.85323 R25 1.84469 0.00042 -0.00020 0.00075 0.00055 1.84523 R26 1.84685 -0.00024 -0.00096 0.00190 0.00094 1.84779 R27 2.52765 0.00011 -0.00006 0.00022 0.00016 2.52781 R28 2.53586 -0.00000 0.00014 -0.00019 -0.00005 2.53580 R29 2.47311 -0.00043 0.00026 -0.00151 -0.00125 2.47185 R30 2.62491 0.00101 0.00046 -0.00020 0.00025 2.62516 R31 2.63925 -0.00007 0.00008 -0.00030 -0.00021 2.63904 R32 2.66526 0.00011 -0.00005 0.00044 0.00038 2.66564 R33 2.61949 0.00024 -0.00009 0.00076 0.00068 2.62017 R34 2.52734 -0.00021 0.00007 -0.00072 -0.00065 2.52669 R35 2.61824 0.00024 -0.00040 0.00185 0.00145 2.61968 R36 2.54387 0.00002 -0.00016 0.00017 0.00001 2.54388 R37 2.56373 -0.00027 0.00043 -0.00063 -0.00020 2.56353 R38 2.52925 0.00010 0.00007 0.00001 0.00008 2.52933 R39 2.85451 0.00003 0.00019 -0.00044 -0.00024 2.85427 R40 2.65579 0.00021 -0.00026 0.00073 0.00047 2.65625 R41 2.55506 0.00012 -0.00006 0.00059 0.00053 2.55559 R42 2.60732 -0.00036 0.00028 -0.00065 -0.00037 2.60695 R43 2.80613 -0.00023 0.00005 -0.00081 -0.00076 2.80537 R44 2.87003 0.00000 0.00029 -0.00022 0.00007 2.87010 R45 2.59913 0.00014 -0.00019 0.00048 0.00028 2.59941 R46 2.32641 0.00033 0.00007 0.00056 0.00063 2.32704 R47 2.93018 0.00093 0.00144 -0.00011 0.00128 2.93146 R48 2.92396 0.00014 -0.00017 -0.00040 -0.00058 2.92338 R49 2.65554 0.00088 -0.00104 0.00435 0.00331 2.65885 R50 2.94080 -0.00208 0.00009 -0.00436 -0.00426 2.93654 R51 2.90013 -0.00136 -0.00025 0.00092 0.00067 2.90080 R52 2.67164 -0.00073 -0.00043 -0.00291 -0.00333 2.66830 R53 2.89952 0.00007 0.00050 -0.00011 0.00037 2.89989 R54 2.70962 -0.00058 -0.00030 -0.00110 -0.00140 2.70822 R55 2.93683 0.00016 -0.00066 0.00229 0.00162 2.93845 R56 2.66503 0.00015 -0.00010 -0.00061 -0.00071 2.66432 R57 2.88152 -0.00274 -0.00114 -0.00252 -0.00365 2.87786 R58 2.71234 -0.00068 0.00006 -0.00187 -0.00176 2.71057 R59 2.86394 -0.00118 -0.00259 0.00387 0.00128 2.86522 R60 2.68934 -0.00004 0.00016 0.00050 0.00066 2.69000 R61 2.71305 0.00039 0.00148 -0.00138 0.00010 2.71315 R62 2.69133 -0.00066 -0.00170 0.00063 -0.00102 2.69031 R63 2.75637 0.00037 0.00053 0.00217 0.00270 2.75907 R64 2.70484 0.00018 -0.00193 0.00145 -0.00048 2.70436 R65 2.74354 -0.00112 -0.00058 -0.00003 -0.00061 2.74293 R66 2.75782 -0.00180 0.00016 0.00029 0.00046 2.75827 R67 3.02642 0.00021 -0.00039 0.00094 0.00056 3.02697 R68 1.83706 0.00001 0.00002 0.00017 0.00019 1.83725 R69 3.03266 0.00088 -0.00042 0.00174 0.00132 3.03398 R70 1.83669 0.00017 0.00006 0.00069 0.00075 1.83745 R71 3.00925 0.00010 -0.00052 -0.00003 -0.00055 3.00870 R72 1.83748 -0.00006 0.00006 0.00013 0.00019 1.83767 R73 3.03165 0.00022 0.00002 0.00039 0.00040 3.03206 R74 1.83601 0.00007 0.00012 0.00048 0.00061 1.83662 R75 2.81419 -0.00041 -0.00012 -0.00058 -0.00070 2.81349 R76 2.79497 -0.00011 0.00051 -0.00265 -0.00214 2.79282 R77 2.79005 0.00015 0.00009 0.00038 0.00047 2.79052 R78 3.02028 0.00033 0.00124 -0.00054 0.00070 3.02098 R79 3.01082 -0.00078 -0.00022 -0.00047 -0.00068 3.01014 R80 3.01204 -0.00271 -0.00085 0.00055 -0.00031 3.01174 R81 3.08199 -0.00180 0.00175 -0.00293 -0.00118 3.08081 R82 3.10812 -0.00274 0.00059 -0.00071 -0.00013 3.10799 A1 2.02210 0.00002 0.00006 -0.00010 -0.00004 2.02206 A2 2.01194 0.00001 0.00001 -0.00001 -0.00000 2.01193 A3 2.24914 -0.00003 -0.00006 0.00011 0.00005 2.24920 A4 2.18744 -0.00082 -0.00068 -0.00141 -0.00205 2.18539 A5 2.11225 0.00077 0.00104 -0.00044 0.00063 2.11288 A6 1.98343 0.00005 -0.00050 0.00196 0.00145 1.98488 A7 2.02211 -0.00002 -0.00006 -0.00008 -0.00014 2.02196 A8 1.94371 0.00015 0.00003 0.00019 0.00022 1.94393 A9 2.31729 -0.00013 0.00002 -0.00005 -0.00003 2.31726 A10 2.21594 0.00012 -0.00003 0.00071 0.00068 2.21662 A11 1.83076 0.00005 -0.00005 0.00018 0.00012 1.83088 A12 2.23647 -0.00017 0.00008 -0.00092 -0.00083 2.23564 A13 2.07426 -0.00007 0.00012 -0.00056 -0.00044 2.07382 A14 2.13507 0.00001 -0.00012 0.00025 0.00013 2.13520 A15 2.07370 0.00005 -0.00002 0.00029 0.00028 2.07398 A16 2.06350 -0.00008 0.00006 -0.00029 -0.00023 2.06328 A17 2.06490 -0.00002 0.00003 -0.00029 -0.00027 2.06464 A18 2.15471 0.00010 -0.00009 0.00057 0.00047 2.15519 A19 2.14328 0.00001 0.00044 -0.00080 -0.00036 2.14292 A20 2.00025 0.00015 0.00027 -0.00014 0.00013 2.00038 A21 2.13941 -0.00016 -0.00069 0.00090 0.00021 2.13963 A22 2.07283 -0.00002 0.00130 -0.00229 -0.00099 2.07184 A23 2.04547 -0.00009 -0.00108 0.00140 0.00032 2.04579 A24 2.16486 0.00011 -0.00021 0.00086 0.00065 2.16550 A25 2.02508 -0.00015 0.00018 -0.00062 -0.00044 2.02464 A26 2.12616 -0.00004 -0.00063 0.00061 -0.00002 2.12613 A27 2.13195 0.00019 0.00044 0.00002 0.00046 2.13241 A28 2.01682 0.00003 0.00027 -0.00021 0.00006 2.01688 A29 2.15945 0.00001 -0.00019 0.00048 0.00030 2.15975 A30 2.10686 -0.00004 -0.00009 -0.00028 -0.00036 2.10649 A31 1.83063 -0.00001 0.00020 -0.00069 -0.00049 1.83014 A32 1.91569 0.00012 -0.00084 0.00243 0.00158 1.91727 A33 1.93105 -0.00009 0.00061 -0.00174 -0.00112 1.92993 A34 1.92209 -0.00005 0.00049 -0.00079 -0.00030 1.92179 A35 1.94054 0.00010 -0.00080 0.00207 0.00127 1.94181 A36 1.92202 -0.00006 0.00033 -0.00121 -0.00089 1.92113 A37 1.94636 -0.00056 -0.00235 -0.00193 -0.00426 1.94210 A38 1.95633 0.00054 -0.00142 -0.00088 -0.00227 1.95406 A39 1.94181 -0.00011 0.00013 0.00033 0.00045 1.94226 A40 1.76311 -0.00101 -0.00104 0.00468 0.00355 1.76667 A41 1.96222 0.00132 0.00334 -0.00204 0.00132 1.96355 A42 1.88648 -0.00021 0.00135 0.00018 0.00155 1.88803 A43 1.90915 0.00036 0.00056 0.00078 0.00135 1.91050 A44 1.91257 0.00008 0.00333 -0.00019 0.00313 1.91569 A45 1.88500 0.00049 -0.00221 0.00737 0.00519 1.89019 A46 1.77981 0.00015 -0.00109 0.00207 0.00099 1.78080 A47 1.97500 -0.00090 0.00004 -0.00627 -0.00624 1.96875 A48 1.99965 -0.00016 -0.00036 -0.00404 -0.00440 1.99525 A49 1.93308 -0.00046 -0.00032 -0.00561 -0.00590 1.92718 A50 1.91909 -0.00026 0.00173 -0.00389 -0.00211 1.91697 A51 1.89315 0.00005 0.00087 0.00152 0.00234 1.89549 A52 1.76833 0.00046 0.00253 0.00461 0.00707 1.77540 A53 2.03970 0.00037 -0.00165 -0.00047 -0.00211 2.03759 A54 1.90578 -0.00018 -0.00298 0.00378 0.00084 1.90662 A55 1.93651 -0.00004 0.00017 -0.00123 -0.00108 1.93543 A56 1.94447 0.00019 -0.00097 -0.00189 -0.00286 1.94160 A57 1.94299 0.00043 0.00179 0.00238 0.00417 1.94715 A58 1.80081 -0.00000 0.00126 -0.00187 -0.00059 1.80022 A59 1.92991 -0.00027 0.00014 -0.00205 -0.00191 1.92800 A60 1.90427 -0.00036 -0.00251 0.00440 0.00187 1.90615 A61 1.89076 -0.00036 0.00228 -0.00079 0.00150 1.89226 A62 1.91422 0.00098 0.00456 -0.00209 0.00247 1.91669 A63 1.90931 0.00047 0.00001 0.00261 0.00263 1.91194 A64 1.96751 0.00074 -0.00286 0.00586 0.00295 1.97047 A65 1.87432 0.00078 0.00081 0.00118 0.00195 1.87627 A66 1.90674 -0.00260 -0.00476 -0.00663 -0.01139 1.89534 A67 1.90352 -0.00093 -0.00445 0.00174 -0.00270 1.90082 A68 1.90105 0.00028 0.00017 0.00380 0.00398 1.90503 A69 1.92740 0.00008 0.00022 -0.00290 -0.00268 1.92472 A70 1.97490 -0.00041 0.00171 -0.00458 -0.00288 1.97202 A71 1.80558 0.00081 0.00230 0.00015 0.00244 1.80802 A72 1.94971 0.00015 0.00002 0.00148 0.00147 1.95118 A73 1.91132 -0.00016 -0.00114 0.00406 0.00291 1.91423 A74 1.86446 0.00037 -0.00018 0.00139 0.00123 1.86569 A75 1.95497 0.00039 0.00180 -0.00015 0.00163 1.95661 A76 2.03254 0.00013 -0.00133 -0.00070 -0.00201 2.03053 A77 1.79658 -0.00010 0.00251 -0.00038 0.00210 1.79868 A78 1.90581 -0.00063 -0.00148 -0.00437 -0.00586 1.89995 A79 1.88523 -0.00006 -0.00085 0.00265 0.00179 1.88702 A80 1.93668 0.00011 -0.00027 -0.00330 -0.00355 1.93313 A81 1.89773 -0.00006 0.00141 0.00029 0.00169 1.89942 A82 2.00038 -0.00063 -0.00234 -0.00050 -0.00285 1.99754 A83 1.86056 0.00025 0.00033 0.00220 0.00254 1.86309 A84 1.87970 0.00041 0.00194 -0.00112 0.00083 1.88053 A85 1.90362 0.00001 0.00022 0.00152 0.00176 1.90537 A86 1.92248 0.00263 0.00554 0.00373 0.00927 1.93176 A87 1.86734 0.00107 0.00375 0.00341 0.00716 1.87450 A88 1.95024 -0.00212 -0.00676 -0.00154 -0.00832 1.94191 A89 1.92248 0.00068 -0.00158 -0.00260 -0.00422 1.91825 A90 1.89590 -0.00211 -0.00074 -0.00432 -0.00509 1.89082 A91 1.91095 -0.00017 -0.00002 0.00052 0.00049 1.91144 A92 1.93625 0.00171 0.00227 -0.00640 -0.00413 1.93212 A93 1.87559 0.00204 0.00097 0.00082 0.00180 1.87739 A94 1.90987 -0.00060 -0.00229 0.00622 0.00393 1.91380 A95 1.90816 -0.00042 -0.00012 -0.00693 -0.00704 1.90111 A96 1.92261 -0.00255 -0.00077 0.00555 0.00479 1.92740 A97 1.94016 -0.00003 0.00004 -0.00048 -0.00043 1.93972 A98 2.06472 0.00003 -0.00001 0.00029 0.00028 2.06500 A99 1.81768 0.00003 0.00019 -0.00075 -0.00056 1.81712 A100 1.84910 -0.00028 0.00031 -0.00151 -0.00119 1.84792 A101 2.23791 0.00001 -0.00039 0.00078 0.00045 2.23836 A102 2.19230 0.00027 0.00084 -0.00066 0.00023 2.19253 A103 2.04896 0.00004 0.00069 -0.00194 -0.00127 2.04769 A104 2.09728 0.00045 0.00221 -0.00262 -0.00042 2.09686 A105 2.08547 -0.00054 -0.00405 0.00307 -0.00100 2.08447 A106 2.07367 -0.00001 -0.00077 0.00002 -0.00076 2.07291 A107 2.05662 -0.00001 -0.00094 0.00038 -0.00056 2.05606 A108 2.07862 -0.00001 -0.00113 0.00102 -0.00011 2.07851 A109 2.06813 -0.00004 0.00057 -0.00251 -0.00195 2.06618 A110 2.04181 -0.00006 0.00039 -0.00187 -0.00149 2.04032 A111 2.14793 -0.00000 0.00102 -0.00242 -0.00141 2.14652 A112 1.95241 -0.00001 0.00064 -0.00099 -0.00035 1.95206 A113 1.94255 0.00004 0.00106 -0.00088 0.00018 1.94273 A114 1.99262 0.00002 0.00049 0.00011 0.00060 1.99322 A115 1.91580 -0.00009 -0.00049 0.00006 -0.00043 1.91537 A116 1.90762 0.00015 0.00325 -0.00040 0.00293 1.91054 A117 1.87188 -0.00124 -0.00156 -0.00065 -0.00220 1.86968 A118 1.85118 0.00096 0.00038 0.00389 0.00427 1.85545 A119 1.90353 -0.00140 -0.00124 -0.00369 -0.00493 1.89861 A120 1.83625 0.00090 0.00089 0.00530 0.00620 1.84245 A121 2.16731 0.00020 -0.00406 0.00050 -0.00356 2.16375 A122 2.09567 -0.00430 -0.00538 0.00224 -0.00314 2.09254 A123 2.10016 -0.00816 -0.00312 0.00495 0.00183 2.10199 A124 2.28865 -0.01542 -0.00152 -0.00976 -0.01128 2.27737 A125 1.79349 0.00010 0.00023 -0.00197 -0.00174 1.79176 A126 2.02218 -0.00015 0.00033 0.00047 0.00081 2.02299 A127 1.77656 -0.00011 0.00063 0.00071 0.00134 1.77790 A128 2.00770 0.00010 0.00165 0.00117 0.00282 2.01053 A129 1.79899 -0.00037 0.00031 -0.00259 -0.00228 1.79670 A130 2.03017 0.00036 -0.00296 0.00154 -0.00141 2.02876 A131 1.98929 0.00091 -0.00071 0.00500 0.00429 1.99358 A132 1.79761 0.00032 0.00120 -0.00082 0.00037 1.79798 A133 1.81365 -0.00029 0.00090 -0.00158 -0.00069 1.81296 A134 2.05552 -0.00191 -0.00157 -0.00652 -0.00808 2.04744 A135 1.98936 -0.00196 0.00099 -0.00535 -0.00435 1.98501 A136 1.78862 0.00343 -0.00053 0.01042 0.00989 1.79851 A137 2.03876 -0.00037 0.00040 -0.00007 0.00032 2.03908 A138 1.78854 0.00412 -0.00032 0.00324 0.00292 1.79146 A139 1.71567 0.00443 0.00176 -0.00132 0.00043 1.71610 A140 2.05798 -0.00000 0.00016 -0.00416 -0.00400 2.05398 A141 1.98766 0.00031 -0.00194 0.00183 -0.00011 1.98755 A142 1.83108 -0.00825 0.00030 0.00115 0.00145 1.83253 D1 -3.13266 -0.00007 -0.00003 -0.00345 -0.00348 -3.13613 D2 0.00530 0.00002 0.00094 -0.00061 0.00034 0.00564 D3 3.13805 0.00005 0.00064 0.00111 0.00175 3.13980 D4 0.00007 -0.00003 -0.00033 -0.00171 -0.00205 -0.00198 D5 -3.12640 0.00029 0.00739 -0.00794 -0.00053 -3.12693 D6 0.00285 0.00006 0.00060 0.00204 0.00265 0.00550 D7 3.11963 -0.00033 -0.00745 0.01143 0.00398 3.12361 D8 0.06925 -0.00024 -0.01808 0.02782 0.00975 0.07900 D9 -0.01022 -0.00010 -0.00096 0.00194 0.00098 -0.00924 D10 -3.06060 -0.00000 -0.01159 0.01833 0.00675 -3.05385 D11 -0.00426 0.00002 0.00057 -0.00335 -0.00278 -0.00704 D12 -3.14118 -0.00004 0.00007 0.00183 0.00190 -3.13928 D13 3.12512 0.00001 -0.00004 0.00136 0.00133 3.12645 D14 -0.01180 -0.00006 -0.00054 0.00654 0.00601 -0.00579 D15 0.00972 -0.00003 0.00016 0.00065 0.00081 0.01053 D16 -3.11250 0.00000 0.00093 0.00167 0.00260 -3.10991 D17 -3.11638 -0.00002 0.00093 -0.00534 -0.00440 -3.12079 D18 0.04458 0.00001 0.00170 -0.00432 -0.00261 0.04197 D19 0.00574 -0.00000 -0.00003 -0.00535 -0.00538 0.00036 D20 3.13236 -0.00001 -0.00077 0.00043 -0.00034 3.13202 D21 -0.00287 -0.00001 -0.00105 0.00324 0.00219 -0.00068 D22 3.13298 0.00007 -0.00043 -0.00312 -0.00355 3.12943 D23 0.01267 0.00008 0.00085 -0.00497 -0.00412 0.00855 D24 3.06613 -0.00002 0.01101 -0.02071 -0.00968 3.05645 D25 -3.12418 0.00002 0.00034 0.00028 0.00062 -3.12356 D26 -0.07072 -0.00009 0.01051 -0.01545 -0.00493 -0.07565 D27 -0.00799 0.00004 -0.00027 0.00157 0.00129 -0.00670 D28 3.11492 0.00001 -0.00102 0.00058 -0.00043 3.11448 D29 -2.95017 -0.00003 0.00257 -0.00368 -0.00111 -2.95128 D30 -0.21745 -0.00012 -0.00503 0.00002 -0.00501 -0.22246 D31 0.21078 0.00001 0.00334 -0.00265 0.00069 0.21147 D32 2.94351 -0.00008 -0.00426 0.00105 -0.00322 2.94029 D33 -0.00027 -0.00002 -0.00038 -0.00053 -0.00092 -0.00118 D34 -3.11692 -0.00006 -0.00135 0.00122 -0.00013 -3.11705 D35 3.12866 -0.00000 -0.00064 -0.00193 -0.00257 3.12609 D36 0.01200 -0.00005 -0.00160 -0.00017 -0.00178 0.01022 D37 -0.93791 0.00004 0.00494 -0.00202 0.00292 -0.93499 D38 1.06900 0.00007 0.00497 -0.00191 0.00306 1.07206 D39 -3.06796 0.00012 0.00451 -0.00065 0.00386 -3.06410 D40 2.21636 0.00002 0.00519 -0.00062 0.00457 2.22093 D41 -2.05992 0.00005 0.00523 -0.00051 0.00471 -2.05521 D42 0.08630 0.00010 0.00477 0.00075 0.00551 0.09182 D43 3.04172 -0.00010 -0.00290 0.00037 -0.00253 3.03919 D44 0.24090 0.00018 0.00162 0.00453 0.00614 0.24705 D45 -0.12292 -0.00006 -0.00200 -0.00126 -0.00327 -0.12619 D46 -2.92374 0.00021 0.00252 0.00290 0.00541 -2.91833 D47 -0.03285 0.00007 0.00214 -0.00039 0.00174 -0.03111 D48 3.11013 0.00005 0.00431 -0.00639 -0.00208 3.10804 D49 3.11763 0.00000 -0.00018 0.00423 0.00404 3.12167 D50 -0.02258 -0.00002 0.00199 -0.00177 0.00022 -0.02236 D51 -3.00423 0.00003 -0.00048 0.00681 0.00633 -2.99790 D52 -0.20102 -0.00004 -0.00369 0.00154 -0.00216 -0.20318 D53 0.12860 0.00010 0.00181 0.00224 0.00405 0.13266 D54 2.93181 0.00003 -0.00140 -0.00304 -0.00444 2.92737 D55 -3.12511 -0.00014 -0.00968 0.00229 -0.00740 -3.13250 D56 0.02763 -0.00006 -0.00949 0.00330 -0.00619 0.02144 D57 0.01510 -0.00012 -0.01187 0.00831 -0.00356 0.01154 D58 -3.11535 -0.00004 -0.01167 0.00932 -0.00235 -3.11771 D59 -2.20216 -0.00012 -0.00445 -0.00094 -0.00539 -2.20755 D60 2.05414 -0.00011 -0.00458 -0.00028 -0.00486 2.04928 D61 -0.08123 -0.00008 -0.00488 0.00016 -0.00473 -0.08596 D62 0.94090 -0.00014 -0.00214 -0.00730 -0.00945 0.93145 D63 -1.08598 -0.00013 -0.00228 -0.00664 -0.00892 -1.09490 D64 3.06183 -0.00010 -0.00258 -0.00621 -0.00879 3.05304 D65 3.05937 -0.00015 0.00292 -0.01098 -0.00806 3.05131 D66 0.16163 0.00035 -0.00740 0.02155 0.01415 0.17578 D67 -0.09300 -0.00023 0.00273 -0.01195 -0.00922 -0.10223 D68 -2.99074 0.00027 -0.00759 0.02058 0.01299 -2.97775 D69 -0.65724 0.00028 0.00782 0.01862 0.02643 -0.63081 D70 -2.69265 0.00052 0.00461 0.02298 0.02762 -2.66503 D71 1.52223 0.00024 0.00736 0.01541 0.02280 1.54503 D72 1.42403 0.00009 0.00454 0.01937 0.02389 1.44792 D73 -0.61138 0.00033 0.00133 0.02373 0.02507 -0.58630 D74 -2.67968 0.00005 0.00408 0.01616 0.02025 -2.65942 D75 -2.85211 -0.00017 0.00689 0.02131 0.02817 -2.82393 D76 1.39567 0.00007 0.00368 0.02567 0.02936 1.42503 D77 -0.67263 -0.00020 0.00642 0.01810 0.02454 -0.64809 D78 -1.85964 -0.00027 0.00564 -0.02841 -0.02278 -1.88242 D79 0.26199 0.00120 0.01114 -0.02782 -0.01668 0.24530 D80 2.36303 -0.00107 0.00397 -0.03171 -0.02775 2.33528 D81 2.34946 0.00071 0.00961 -0.02844 -0.01882 2.33064 D82 -1.81211 0.00218 0.01511 -0.02784 -0.01272 -1.82482 D83 0.28894 -0.00008 0.00794 -0.03174 -0.02378 0.26515 D84 0.28656 -0.00021 0.00582 -0.02844 -0.02262 0.26394 D85 2.40818 0.00126 0.01132 -0.02785 -0.01652 2.39166 D86 -1.77396 -0.00101 0.00415 -0.03174 -0.02759 -1.80155 D87 -0.81499 -0.00018 -0.01075 0.00691 -0.00383 -0.81882 D88 1.38235 0.00003 -0.01117 0.00301 -0.00813 1.37422 D89 -2.96999 -0.00063 -0.00997 0.00768 -0.00233 -2.97233 D90 0.43401 -0.00008 -0.01012 -0.00006 -0.01018 0.42383 D91 -1.65016 -0.00028 -0.00979 0.00383 -0.00596 -1.65612 D92 2.59883 0.00026 -0.00761 0.00066 -0.00696 2.59186 D93 2.45801 0.00023 -0.00665 0.00106 -0.00559 2.45242 D94 0.37384 0.00003 -0.00632 0.00495 -0.00137 0.37247 D95 -1.66036 0.00057 -0.00414 0.00178 -0.00237 -1.66273 D96 -1.66833 -0.00035 -0.00775 -0.00586 -0.01361 -1.68194 D97 2.53068 -0.00056 -0.00742 -0.00197 -0.00939 2.52129 D98 0.49648 -0.00002 -0.00524 -0.00514 -0.01039 0.48609 D99 -2.88578 0.00017 0.00471 -0.00233 0.00240 -2.88338 D100 -0.76704 -0.00040 0.00294 0.00071 0.00364 -0.76340 D101 1.34588 0.00008 0.00529 0.00014 0.00544 1.35132 D102 1.37591 -0.00034 0.00325 -0.00417 -0.00092 1.37499 D103 -2.78854 -0.00091 0.00147 -0.00114 0.00033 -2.78821 D104 -0.67562 -0.00043 0.00382 -0.00170 0.00213 -0.67350 D105 -0.76420 0.00075 0.00413 0.00431 0.00843 -0.75577 D106 1.35454 0.00018 0.00236 0.00735 0.00968 1.36422 D107 -2.81573 0.00066 0.00471 0.00678 0.01148 -2.80425 D108 2.37839 0.00017 0.02492 -0.01793 0.00702 2.38540 D109 -1.78877 0.00039 0.02415 -0.01580 0.00832 -1.78045 D110 0.24179 -0.00018 0.02254 -0.02046 0.00208 0.24388 D111 2.89733 -0.00016 -0.01460 -0.00509 -0.01969 2.87765 D112 0.78047 -0.00062 -0.01253 -0.00968 -0.02220 0.75827 D113 -1.30369 0.00017 -0.01172 -0.00360 -0.01530 -1.31899 D114 -1.34022 -0.00055 -0.01293 -0.01073 -0.02368 -1.36390 D115 2.82611 -0.00101 -0.01086 -0.01532 -0.02620 2.79991 D116 0.74195 -0.00022 -0.01004 -0.00924 -0.01930 0.72265 D117 0.82216 0.00004 -0.01487 -0.00693 -0.02179 0.80036 D118 -1.29471 -0.00041 -0.01279 -0.01151 -0.02430 -1.31901 D119 2.90432 0.00037 -0.01198 -0.00543 -0.01741 2.88691 D120 1.36342 -0.00096 -0.01821 -0.01305 -0.03127 1.33215 D121 -0.83605 -0.00067 -0.01722 -0.00635 -0.02361 -0.85965 D122 -2.82852 -0.00135 -0.01735 -0.01463 -0.03194 -2.86046 D123 2.20957 -0.00003 0.00460 -0.00652 -0.00193 2.20764 D124 0.04100 0.00032 0.00724 -0.00391 0.00333 0.04432 D125 -2.03678 0.00001 0.00598 -0.00374 0.00224 -2.03454 D126 -1.99495 0.00002 0.00506 -0.00997 -0.00492 -1.99987 D127 2.11966 0.00037 0.00770 -0.00736 0.00033 2.12000 D128 0.04189 0.00006 0.00644 -0.00719 -0.00075 0.04114 D129 0.05735 -0.00045 0.00475 -0.01133 -0.00658 0.05077 D130 -2.11122 -0.00010 0.00739 -0.00872 -0.00133 -2.11255 D131 2.09419 -0.00041 0.00614 -0.00855 -0.00241 2.09178 D132 1.47653 0.00004 0.00244 -0.01248 -0.01005 1.46649 D133 -0.68455 -0.00003 0.00086 -0.01111 -0.01024 -0.69480 D134 -2.65355 0.00031 0.00066 -0.01022 -0.00956 -2.66311 D135 0.89994 0.00074 -0.01281 0.04771 0.03491 0.93485 D136 3.01874 0.00114 -0.01328 0.05118 0.03790 3.05664 D137 -1.14003 -0.00080 -0.02003 0.04401 0.02400 -1.11603 D138 -1.20832 0.00002 -0.01702 0.04628 0.02927 -1.17906 D139 0.91047 0.00041 -0.01749 0.04975 0.03226 0.94273 D140 3.03489 -0.00153 -0.02424 0.04258 0.01836 3.05325 D141 2.99252 0.00033 -0.01292 0.04557 0.03265 3.02517 D142 -1.17186 0.00072 -0.01338 0.04904 0.03564 -1.13623 D143 0.95255 -0.00121 -0.02013 0.04187 0.02174 0.97428 D144 -1.86681 -0.00049 -0.01839 0.02705 0.00867 -1.85814 D145 0.18164 -0.00022 -0.01524 0.02817 0.01296 0.19460 D146 2.32078 -0.00039 -0.02112 0.03207 0.01099 2.33177 D147 -2.65857 -0.00022 -0.02318 0.03882 0.01565 -2.64292 D148 1.51427 -0.00071 -0.02307 0.03819 0.01511 1.52939 D149 -0.58399 0.00177 -0.02102 0.03936 0.01833 -0.56566 D150 1.50448 0.00104 -0.01877 0.03694 0.01818 1.52265 D151 -0.60586 0.00054 -0.01867 0.03630 0.01764 -0.58822 D152 -2.70413 0.00302 -0.01662 0.03748 0.02086 -2.68327 D153 -0.52481 0.00018 -0.02277 0.03875 0.01598 -0.50883 D154 -2.63515 -0.00031 -0.02266 0.03811 0.01544 -2.61971 D155 1.54977 0.00216 -0.02062 0.03929 0.01866 1.56843 D156 -1.29606 0.00046 0.00430 -0.00576 -0.00145 -1.29751 D157 0.73870 -0.00014 0.00048 -0.00497 -0.00449 0.73421 D158 2.86855 -0.00005 0.00392 -0.00959 -0.00565 2.86290 D159 3.03209 -0.00006 -0.01161 0.03941 0.02780 3.05988 D160 -0.00157 0.00007 -0.02413 0.05882 0.03469 0.03312 D161 -1.10962 0.00011 -0.01412 0.04534 0.03120 -1.07842 D162 2.13991 0.00024 -0.02664 0.06475 0.03809 2.17801 D163 0.91457 -0.00040 -0.01284 0.04124 0.02842 0.94299 D164 -2.11908 -0.00026 -0.02536 0.06065 0.03531 -2.08377 D165 1.46870 0.00032 0.01686 -0.00727 0.00960 1.47831 D166 -0.58288 0.00038 0.01591 -0.01175 0.00418 -0.57869 D167 -2.75288 0.00062 0.01680 -0.00846 0.00835 -2.74453 D168 1.51732 0.00043 0.01279 0.00506 0.01784 1.53516 D169 -1.27640 0.00059 0.01644 0.01031 0.02674 -1.24966 D170 -2.62484 -0.00004 0.00970 0.00560 0.01530 -2.60954 D171 0.86462 0.00013 0.01336 0.01085 0.02421 0.88882 D172 -0.55784 0.00018 0.01002 0.00730 0.01733 -0.54051 D173 2.93162 0.00035 0.01367 0.01255 0.02623 2.95785 D174 1.54023 0.00037 -0.00393 0.01164 0.00771 1.54794 D175 -0.48826 0.00033 -0.00380 0.00725 0.00343 -0.48483 D176 -2.64305 0.00071 -0.00230 0.00720 0.00489 -2.63816 D177 2.02734 0.00191 -0.01168 0.04028 0.02859 2.05593 D178 -0.03957 0.00091 -0.01329 0.03790 0.02464 -0.01493 D179 -2.18085 0.00449 -0.00345 0.04428 0.04081 -2.14004 D180 -1.81652 -0.00208 -0.00417 -0.02848 -0.03265 -1.84917 D181 0.25607 -0.00134 -0.00370 -0.03121 -0.03492 0.22115 D182 2.35537 -0.00392 -0.00708 -0.02447 -0.03156 2.32381 D183 2.93992 0.00020 0.00170 -0.00087 0.00083 2.94075 D184 0.73569 0.00009 -0.00080 -0.00117 -0.00197 0.73372 D185 -1.48429 -0.00019 0.00229 -0.00398 -0.00170 -1.48599 D186 -1.69841 0.00013 -0.00110 0.00436 0.00326 -1.69515 D187 0.51511 0.00008 0.00054 0.00422 0.00476 0.51987 D188 2.74302 0.00033 -0.00193 0.00497 0.00304 2.74606 D189 3.14110 0.00014 -0.00197 0.00031 -0.00167 3.13943 D190 0.89386 0.00173 -0.00041 0.00598 0.00556 0.89942 D191 -0.96664 -0.00197 -0.00052 -0.00448 -0.00500 -0.97164 D192 0.02810 0.00014 -0.00463 0.01023 0.00560 0.03370 D193 -2.24901 -0.00310 -0.00486 0.01306 0.00820 -2.24081 D194 2.16010 0.00339 -0.00560 0.01151 0.00591 2.16601 D195 3.12712 0.00023 0.01402 -0.01543 -0.00142 3.12570 D196 -1.30138 0.00019 0.01454 -0.01805 -0.00352 -1.30489 D197 0.91232 0.00027 0.01497 -0.01757 -0.00259 0.90973 D198 2.97004 -0.00067 0.02080 -0.05104 -0.03024 2.93980 D199 0.76458 -0.00084 0.02181 -0.05254 -0.03074 0.73384 D200 -1.43362 0.00019 0.02197 -0.04972 -0.02774 -1.46137 D201 2.61119 0.00220 0.02349 -0.04244 -0.01894 2.59224 D202 0.34588 -0.00090 0.02312 -0.04213 -0.01901 0.32687 D203 -1.88765 0.00594 0.02537 -0.04250 -0.01713 -1.90478 D204 -2.19520 -0.00127 0.00673 -0.01949 -0.01276 -2.20795 D205 -0.01980 -0.00153 0.00709 -0.01761 -0.01052 -0.03032 D206 2.22075 -0.00264 0.00535 -0.02152 -0.01618 2.20457 D207 2.79645 -0.00189 0.00061 0.00009 0.00070 2.79716 D208 -1.31776 0.00063 0.00127 0.00004 0.00131 -1.31645 D209 0.95768 -0.00581 0.00033 -0.00317 -0.00285 0.95483 Item Value Threshold Converged? Maximum Force 0.015421 0.002500 NO RMS Force 0.001332 0.001667 YES Maximum Displacement 1.061245 0.010000 NO RMS Displacement 0.199062 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 4.514535 5.446497 -2.647547 2 1 0 1.261732 0.768987 0.347493 3 1 0 -8.755533 -1.714366 0.857297 4 1 0 -6.377012 -1.980140 0.392002 5 1 0 -5.790921 2.165114 0.168282 6 1 0 -9.644241 0.616811 0.264010 7 1 0 -9.190401 0.616833 1.956877 8 1 0 4.975574 -1.945148 0.847153 9 1 0 -2.668638 -0.297264 2.087598 10 1 0 3.526494 -0.047210 1.225896 11 1 0 -3.917594 1.473051 1.174019 12 1 0 4.706607 -1.791881 -1.978564 13 1 0 -2.325285 -1.427103 -0.730667 14 1 0 4.733447 1.230606 -1.278079 15 1 0 -4.602871 -0.040657 -1.258932 16 1 0 3.626831 -3.580613 -0.677271 17 1 0 2.521131 -2.411923 0.092202 18 1 0 -2.994106 -3.067849 1.711297 19 1 0 -1.327552 -2.464940 1.506397 20 1 0 0.311956 6.577537 -1.576325 21 1 0 -0.401270 5.206302 -0.782731 22 1 0 -9.716268 4.301760 0.991553 23 1 0 -10.099841 2.633036 1.256846 24 1 0 6.898863 -0.939145 0.358016 25 1 0 -0.715772 -0.206319 0.135694 26 1 0 -2.022116 1.756347 -0.363253 27 6 0 3.722148 4.910757 -2.128310 28 6 0 1.600576 1.689711 -0.103761 29 6 0 1.728470 3.665904 -0.875931 30 6 0 2.972482 3.087745 -1.137532 31 6 0 1.564975 4.997254 -1.312469 32 6 0 -8.130305 -0.831344 0.759020 33 6 0 -6.827880 -1.003421 0.502958 34 6 0 -6.463064 1.344832 0.394616 35 6 0 -7.761358 1.621291 0.653232 36 6 0 -8.136008 3.057719 0.640357 37 6 0 -8.772740 0.524110 0.936130 38 6 0 5.007058 -1.170225 0.068069 39 6 0 -2.464383 -0.169564 1.016644 40 6 0 4.379452 0.157113 0.568772 41 6 0 -3.504508 0.809147 0.404252 42 6 0 4.081297 -1.510222 -1.123792 43 6 0 -2.774478 -1.474412 0.269949 44 6 0 3.887838 0.783835 -0.742866 45 6 0 -4.595094 -0.143212 -0.162793 46 6 0 3.099569 -2.631516 -0.810530 47 6 0 -2.258250 -2.705292 0.989206 48 7 0 4.010089 3.657753 -1.758986 49 7 0 2.586689 5.602395 -1.946548 50 7 0 0.883751 2.776629 -0.229316 51 7 0 2.883364 1.802870 -0.624779 52 7 0 -5.930544 0.072240 0.386627 53 7 0 0.423553 5.697279 -1.094820 54 7 0 -9.456134 3.329201 0.915496 55 8 0 6.974866 2.059456 2.733713 56 8 0 5.264182 0.487308 3.667859 57 8 0 0.082141 -2.576416 -3.231666 58 8 0 -1.094343 -6.062757 -0.415738 59 8 0 -7.345741 3.968552 0.390851 60 8 0 7.152335 -0.488268 2.147155 61 8 0 0.154847 -1.561091 -0.862325 62 8 0 0.136628 -4.556798 1.347949 63 8 0 3.336875 -0.326474 -1.443175 64 8 0 -4.194703 -1.475320 0.173626 65 8 0 6.312768 -0.995734 -0.426228 66 8 0 -1.134844 0.282642 0.869698 67 8 0 -2.929591 1.539564 -0.655829 68 8 0 5.257254 1.075970 1.231362 69 8 0 2.206533 -2.786529 -1.944242 70 8 0 -2.006431 -3.783252 0.037857 71 8 0 0.196952 -4.138039 -1.235217 72 15 0 6.251362 0.666476 2.414446 73 15 0 0.632728 -2.650231 -1.739587 74 15 0 -0.645168 -4.610026 0.096333 75 1 0 7.735186 2.214781 2.148034 76 1 0 5.656361 -0.087213 4.347237 77 1 0 0.398274 -3.292127 -3.809142 78 1 0 -0.799390 -6.739412 0.216501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0676414 0.0300240 0.0236446 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7436.4119091839 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62516663 A.U. after 13 cycles Convg = 0.2469D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006843133 RMS 0.000710550 Step number 31 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 2.31D-01 DXMaxT set to 6.93D-01 Eigenvalues --- -0.14049 0.00208 0.00303 0.00430 0.00457 Eigenvalues --- 0.00571 0.00740 0.00856 0.01059 0.01324 Eigenvalues --- 0.01483 0.01520 0.01725 0.01821 0.01854 Eigenvalues --- 0.01984 0.01997 0.02095 0.02120 0.02202 Eigenvalues --- 0.02229 0.02259 0.02285 0.02328 0.02383 Eigenvalues --- 0.02451 0.02558 0.02597 0.02653 0.02718 Eigenvalues --- 0.02841 0.02871 0.02877 0.03029 0.03173 Eigenvalues --- 0.03223 0.03361 0.03542 0.03592 0.03696 Eigenvalues --- 0.03804 0.03950 0.04294 0.04467 0.04572 Eigenvalues --- 0.04664 0.04839 0.04876 0.05006 0.05070 Eigenvalues --- 0.05099 0.05159 0.05277 0.05447 0.05477 Eigenvalues --- 0.05498 0.05519 0.05537 0.05548 0.05647 Eigenvalues --- 0.05649 0.05723 0.05845 0.05993 0.06028 Eigenvalues --- 0.06211 0.06428 0.06679 0.06950 0.07123 Eigenvalues --- 0.07265 0.07637 0.07654 0.08155 0.08538 Eigenvalues --- 0.08746 0.09088 0.09944 0.10314 0.10521 Eigenvalues --- 0.11111 0.11698 0.11984 0.12874 0.13587 Eigenvalues --- 0.14008 0.14150 0.14310 0.14361 0.14547 Eigenvalues --- 0.15009 0.15214 0.15439 0.15486 0.15865 Eigenvalues --- 0.15903 0.15980 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16022 Eigenvalues --- 0.16028 0.16065 0.16148 0.16284 0.16751 Eigenvalues --- 0.16824 0.17421 0.17713 0.18307 0.18497 Eigenvalues --- 0.19237 0.19873 0.20268 0.20376 0.21169 Eigenvalues --- 0.21496 0.21532 0.21830 0.21925 0.22101 Eigenvalues --- 0.22316 0.22585 0.23001 0.23102 0.23357 Eigenvalues --- 0.23516 0.23581 0.23838 0.24415 0.24637 Eigenvalues --- 0.24915 0.24983 0.24998 0.25001 0.25021 Eigenvalues --- 0.25157 0.25305 0.25549 0.25815 0.27120 Eigenvalues --- 0.27333 0.27661 0.28200 0.28410 0.28723 Eigenvalues --- 0.29157 0.33374 0.33785 0.33929 0.34064 Eigenvalues --- 0.34096 0.34097 0.34213 0.34237 0.34288 Eigenvalues --- 0.34333 0.34350 0.34377 0.34457 0.34486 Eigenvalues --- 0.34636 0.35810 0.36947 0.37165 0.38132 Eigenvalues --- 0.38328 0.39239 0.39791 0.40105 0.40794 Eigenvalues --- 0.40837 0.41630 0.42571 0.43257 0.44080 Eigenvalues --- 0.44452 0.46174 0.48440 0.48565 0.48642 Eigenvalues --- 0.49543 0.49550 0.50410 0.50580 0.50966 Eigenvalues --- 0.51297 0.51613 0.51839 0.52047 0.53069 Eigenvalues --- 0.53363 0.53828 0.55155 0.55472 0.55753 Eigenvalues --- 0.56531 0.57473 0.58878 0.60846 0.61104 Eigenvalues --- 0.61140 0.61881 0.62325 0.64577 0.65154 Eigenvalues --- 0.71457 0.76678 0.76803 0.76825 0.77818 Eigenvalues --- 0.85739 0.91499 0.93611 0.94300 0.94659 Eigenvalues --- 0.95496 0.98801 0.99344 0.99446 0.99765 Eigenvalues --- 1.00452 1.01027 1.324131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.140493 Eigenvector: 1 R1 -0.00732 R2 -0.00485 R3 -0.00901 R4 -0.01158 R5 0.00155 R6 0.00183 R7 -0.00055 R8 0.01047 R9 -0.01202 R10 0.00175 R11 0.00915 R12 -0.00491 R13 0.00498 R14 0.00180 R15 0.00402 R16 -0.00344 R17 0.00129 R18 -0.00199 R19 -0.00128 R20 -0.00517 R21 -0.00667 R22 -0.00941 R23 -0.01052 R24 0.00287 R25 -0.01330 R26 -0.00629 R27 -0.00161 R28 -0.00046 R29 0.01432 R30 -0.00519 R31 0.00470 R32 -0.00094 R33 -0.00601 R34 0.00690 R35 -0.01323 R36 -0.00038 R37 -0.00100 R38 0.00194 R39 0.00110 R40 -0.00215 R41 -0.00778 R42 -0.00247 R43 0.00265 R44 0.00095 R45 -0.00363 R46 -0.00386 R47 0.01401 R48 0.00346 R49 -0.02752 R50 -0.01981 R51 -0.03111 R52 -0.02722 R53 0.01255 R54 0.00322 R55 -0.00728 R56 0.02821 R57 0.01840 R58 0.01051 R59 -0.03786 R60 -0.00119 R61 0.01598 R62 0.00858 R63 -0.01083 R64 0.00728 R65 -0.00114 R66 0.00201 R67 -0.00586 R68 -0.00307 R69 -0.00782 R70 -0.00883 R71 0.00376 R72 -0.00286 R73 -0.00283 R74 -0.00625 R75 0.00258 R76 0.01373 R77 -0.00118 R78 0.00743 R79 0.00812 R80 -0.00819 R81 0.02324 R82 0.01601 A1 0.00121 A2 -0.00013 A3 -0.00107 A4 0.00392 A5 0.00085 A6 -0.00509 A7 0.00330 A8 -0.00193 A9 -0.00176 A10 -0.00915 A11 0.00228 A12 0.00712 A13 0.00146 A14 0.00123 A15 -0.00242 A16 0.00319 A17 0.00474 A18 -0.00785 A19 0.00014 A20 0.00691 A21 -0.00689 A22 0.02172 A23 -0.01538 A24 -0.00611 A25 0.00987 A26 -0.00437 A27 -0.00546 A28 0.00753 A29 -0.00921 A30 0.00162 A31 0.00345 A32 -0.00831 A33 0.00016 A34 0.00344 A35 -0.00913 A36 0.00984 A37 -0.00157 A38 -0.01561 A39 0.00438 A40 0.01013 A41 0.01603 A42 -0.01387 A43 0.02290 A44 0.03512 A45 -0.04522 A46 -0.02149 A47 0.02197 A48 -0.00792 A49 0.02933 A50 0.02143 A51 0.00347 A52 -0.01134 A53 -0.03838 A54 -0.00239 A55 -0.00464 A56 -0.00623 A57 0.00806 A58 -0.00705 A59 0.01442 A60 -0.00564 A61 -0.00557 A62 0.02100 A63 -0.00742 A64 -0.02909 A65 -0.02153 A66 0.04176 A67 -0.04221 A68 -0.03357 A69 0.00429 A70 0.00782 A71 0.02269 A72 0.04208 A73 -0.00401 A74 -0.01767 A75 0.01656 A76 0.02954 A77 -0.01188 A78 -0.01067 A79 -0.02251 A80 0.01004 A81 -0.00655 A82 -0.03081 A83 0.01855 A84 0.03262 A85 -0.00347 A86 -0.01048 A87 -0.01600 A88 -0.00703 A89 0.00536 A90 0.03159 A91 -0.00099 A92 0.04801 A93 0.01911 A94 -0.04769 A95 0.00576 A96 -0.02326 A97 0.00578 A98 -0.00006 A99 -0.00042 A100 0.00509 A101 -0.01319 A102 0.00924 A103 0.01347 A104 0.02927 A105 -0.04742 A106 -0.00496 A107 -0.00457 A108 -0.00387 A109 0.00648 A110 0.00515 A111 0.00400 A112 0.00798 A113 0.00767 A114 -0.00311 A115 -0.00819 A116 0.01925 A117 -0.04010 A118 -0.00754 A119 -0.03115 A120 0.03623 A121 -0.00243 A122 -0.03202 A123 -0.07250 A124 0.06461 A125 0.01990 A126 -0.00623 A127 -0.01658 A128 -0.01563 A129 0.00880 A130 0.01193 A131 -0.01821 A132 0.00853 A133 -0.00145 A134 -0.00277 A135 0.04225 A136 -0.03181 A137 -0.00551 A138 -0.03568 A139 -0.00770 A140 0.02912 A141 -0.02722 A142 0.04487 D1 0.02920 D2 -0.03104 D3 -0.02678 D4 0.03317 D5 -0.00077 D6 -0.04109 D7 -0.02583 D8 -0.03927 D9 0.01261 D10 -0.00083 D11 0.02116 D12 -0.00613 D13 -0.02103 D14 -0.04831 D15 -0.01908 D16 -0.03465 D17 0.03442 D18 0.01885 D19 0.05514 D20 0.00346 D21 0.00201 D22 0.03546 D23 0.02182 D24 0.03320 D25 -0.00575 D26 0.00563 D27 -0.00430 D28 0.01075 D29 0.02924 D30 -0.00659 D31 0.01362 D32 -0.02221 D33 0.00235 D34 -0.00563 D35 0.00879 D36 0.00081 D37 0.01742 D38 0.01879 D39 0.01623 D40 0.01099 D41 0.01236 D42 0.00980 D43 -0.01788 D44 0.00634 D45 -0.01058 D46 0.01364 D47 0.01642 D48 0.02983 D49 -0.00848 D50 0.00493 D51 -0.01701 D52 -0.02522 D53 0.00777 D54 -0.00044 D55 0.00361 D56 0.00942 D57 -0.00986 D58 -0.00405 D59 -0.00888 D60 -0.00768 D61 -0.01266 D62 0.00538 D63 0.00658 D64 0.00161 D65 0.03103 D66 -0.03749 D67 0.02532 D68 -0.04319 D69 0.01388 D70 -0.01703 D71 0.01344 D72 0.00069 D73 -0.03023 D74 0.00024 D75 -0.00315 D76 -0.03407 D77 -0.00360 D78 0.00347 D79 0.00710 D80 0.02706 D81 0.00652 D82 0.01016 D83 0.03011 D84 -0.01082 D85 -0.00718 D86 0.01277 D87 -0.05341 D88 -0.03960 D89 -0.02720 D90 0.01727 D91 0.03081 D92 0.03465 D93 0.05594 D94 0.06948 D95 0.07331 D96 0.04421 D97 0.05775 D98 0.06159 D99 -0.03845 D100 -0.10581 D101 -0.03599 D102 -0.06821 D103 -0.13557 D104 -0.06575 D105 -0.07645 D106 -0.14381 D107 -0.07399 D108 -0.19527 D109 -0.18362 D110 -0.20136 D111 -0.03699 D112 -0.03162 D113 -0.02609 D114 -0.00036 D115 0.00500 D116 0.01053 D117 -0.05261 D118 -0.04724 D119 -0.04171 D120 -0.00983 D121 -0.02303 D122 0.01678 D123 -0.04269 D124 -0.01689 D125 -0.05203 D126 -0.05519 D127 -0.02939 D128 -0.06453 D129 -0.04476 D130 -0.01896 D131 -0.05410 D132 0.05801 D133 0.04777 D134 0.05158 D135 0.07536 D136 0.05894 D137 0.08182 D138 0.08722 D139 0.07080 D140 0.09368 D141 0.10416 D142 0.08774 D143 0.11062 D144 0.00519 D145 -0.01764 D146 -0.04114 D147 0.11221 D148 0.11380 D149 0.15165 D150 0.18454 D151 0.18613 D152 0.22398 D153 0.12231 D154 0.12390 D155 0.16175 D156 0.04653 D157 0.01166 D158 0.05768 D159 -0.05055 D160 -0.06588 D161 -0.04954 D162 -0.06487 D163 -0.05405 D164 -0.06938 D165 -0.00482 D166 -0.00107 D167 -0.02352 D168 0.04383 D169 0.05604 D170 -0.00092 D171 0.01129 D172 0.02612 D173 0.03833 D174 0.02428 D175 0.04412 D176 0.05152 D177 -0.10440 D178 -0.09387 D179 -0.10846 D180 -0.08568 D181 -0.07293 D182 -0.14242 D183 0.01211 D184 0.02080 D185 0.02224 D186 -0.00863 D187 -0.01141 D188 0.00047 D189 -0.02594 D190 -0.01702 D191 0.01493 D192 -0.06881 D193 -0.07321 D194 -0.11012 D195 0.12470 D196 0.14343 D197 0.13798 D198 0.10322 D199 0.12197 D200 0.09428 D201 0.19398 D202 0.21118 D203 0.18711 D204 0.05655 D205 0.05838 D206 0.05832 D207 0.00052 D208 -0.02399 D209 0.03062 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.23754 -1.08734 -0.15019 Cosine: 0.981 > 0.840 Length: 0.984 GDIIS step was calculated using 3 of the last 31 vectors. Maximum step size ( 0.693) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.49749477 RMS(Int)= 0.01270810 Iteration 2 RMS(Cart)= 0.12856090 RMS(Int)= 0.00083897 Iteration 3 RMS(Cart)= 0.00444978 RMS(Int)= 0.00013822 Iteration 4 RMS(Cart)= 0.00000601 RMS(Int)= 0.00013822 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05668 -0.00013 0.00033 0.00078 0.00111 2.05779 R2 2.04071 -0.00018 -0.00017 -0.00109 -0.00126 2.03945 R3 2.05303 -0.00017 0.00057 0.00156 0.00213 2.05515 R4 2.04368 -0.00033 0.00052 0.00105 0.00157 2.04525 R5 2.04917 0.00018 0.00010 0.00059 0.00069 2.04986 R6 2.08714 -0.00003 -0.00013 -0.00050 -0.00063 2.08651 R7 2.09151 0.00006 0.00008 0.00046 0.00054 2.09206 R8 2.07738 0.00014 -0.00033 -0.00086 -0.00120 2.07619 R9 2.07437 -0.00019 0.00071 0.00204 0.00275 2.07713 R10 2.07104 0.00013 0.00013 0.00072 0.00085 2.07189 R11 2.07350 0.00027 0.00027 0.00106 0.00133 2.07483 R12 2.07094 -0.00006 0.00028 0.00133 0.00161 2.07254 R13 2.07461 0.00021 -0.00172 -0.00507 -0.00678 2.06783 R14 2.07105 0.00006 0.00001 0.00032 0.00033 2.07138 R15 2.08050 0.00005 -0.00039 -0.00108 -0.00146 2.07904 R16 2.06711 -0.00010 0.00026 0.00045 0.00070 2.06781 R17 2.06814 -0.00016 -0.00005 -0.00037 -0.00042 2.06772 R18 2.06521 0.00005 0.00005 0.00045 0.00050 2.06571 R19 2.06271 0.00004 -0.00010 -0.00010 -0.00020 2.06251 R20 1.90774 -0.00010 0.00029 0.00065 0.00094 1.90868 R21 1.90740 -0.00012 0.00037 0.00094 0.00131 1.90870 R22 1.90790 -0.00015 0.00054 0.00146 0.00200 1.90990 R23 1.90434 -0.00015 0.00061 0.00159 0.00220 1.90653 R24 1.85323 -0.00017 -0.00022 -0.00078 -0.00101 1.85223 R25 1.84523 0.00004 0.00033 0.00072 0.00105 1.84628 R26 1.84779 0.00016 0.00044 0.00206 0.00250 1.85029 R27 2.52781 0.00017 0.00008 0.00046 0.00054 2.52835 R28 2.53580 -0.00013 -0.00002 -0.00040 -0.00042 2.53538 R29 2.47185 0.00066 -0.00091 -0.00231 -0.00323 2.46862 R30 2.62516 -0.00015 0.00010 -0.00076 -0.00061 2.62455 R31 2.63904 -0.00020 -0.00010 -0.00059 -0.00070 2.63834 R32 2.66564 0.00006 0.00023 0.00084 0.00107 2.66671 R33 2.62017 0.00016 0.00050 0.00177 0.00221 2.62238 R34 2.52669 -0.00002 -0.00044 -0.00140 -0.00183 2.52485 R35 2.61968 0.00027 0.00098 0.00365 0.00467 2.62435 R36 2.54388 0.00011 -0.00005 0.00010 0.00004 2.54391 R37 2.56353 -0.00027 -0.00005 -0.00104 -0.00109 2.56244 R38 2.52933 0.00011 0.00001 0.00001 0.00002 2.52935 R39 2.85427 0.00012 -0.00022 -0.00053 -0.00076 2.85350 R40 2.65625 0.00004 0.00036 0.00188 0.00225 2.65850 R41 2.55559 -0.00004 0.00030 0.00052 0.00082 2.55642 R42 2.60695 -0.00061 -0.00010 -0.00124 -0.00134 2.60562 R43 2.80537 -0.00008 -0.00035 -0.00054 -0.00090 2.80447 R44 2.87010 0.00003 0.00012 0.00019 0.00030 2.87040 R45 2.59941 0.00024 0.00027 0.00161 0.00188 2.60129 R46 2.32704 -0.00001 0.00034 0.00066 0.00099 2.32804 R47 2.93146 0.00139 0.00092 0.00290 0.00364 2.93510 R48 2.92338 0.00023 -0.00055 -0.00036 -0.00114 2.92224 R49 2.65885 -0.00073 0.00186 0.00508 0.00694 2.66579 R50 2.93654 -0.00056 -0.00221 -0.00537 -0.00758 2.92896 R51 2.90080 -0.00158 0.00050 -0.00090 -0.00041 2.90040 R52 2.66830 -0.00117 -0.00155 -0.00440 -0.00595 2.66236 R53 2.89989 0.00060 0.00030 0.00142 0.00178 2.90167 R54 2.70822 -0.00012 -0.00081 -0.00249 -0.00331 2.70492 R55 2.93845 -0.00006 0.00113 0.00403 0.00515 2.94360 R56 2.66432 0.00013 -0.00078 -0.00158 -0.00236 2.66196 R57 2.87786 -0.00029 -0.00236 -0.00553 -0.00788 2.86998 R58 2.71057 -0.00007 -0.00111 -0.00329 -0.00431 2.70627 R59 2.86522 -0.00125 0.00108 0.00478 0.00587 2.87108 R60 2.69000 0.00023 0.00042 0.00195 0.00240 2.69240 R61 2.71315 0.00084 0.00025 -0.00001 0.00025 2.71340 R62 2.69031 0.00002 -0.00100 -0.00130 -0.00199 2.68832 R63 2.75907 0.00009 0.00220 0.00643 0.00863 2.76770 R64 2.70436 0.00014 -0.00076 0.00041 -0.00036 2.70399 R65 2.74293 -0.00027 -0.00040 -0.00068 -0.00108 2.74185 R66 2.75827 -0.00101 0.00049 0.00052 0.00102 2.75929 R67 3.02697 0.00005 0.00041 0.00217 0.00258 3.02955 R68 1.83725 -0.00007 0.00024 0.00094 0.00118 1.83843 R69 3.03398 0.00040 0.00089 0.00360 0.00449 3.03847 R70 1.83745 -0.00020 0.00062 0.00170 0.00232 1.83977 R71 3.00870 0.00010 -0.00041 0.00008 -0.00033 3.00837 R72 1.83767 -0.00016 0.00025 0.00082 0.00107 1.83874 R73 3.03206 0.00003 0.00046 0.00222 0.00268 3.03474 R74 1.83662 -0.00021 0.00055 0.00154 0.00210 1.83872 R75 2.81349 -0.00020 -0.00044 -0.00112 -0.00156 2.81193 R76 2.79282 0.00008 -0.00140 -0.00504 -0.00644 2.78639 R77 2.79052 0.00012 0.00038 0.00120 0.00158 2.79210 R78 3.02098 0.00049 0.00092 0.00183 0.00275 3.02373 R79 3.01014 0.00046 -0.00041 0.00021 -0.00021 3.00993 R80 3.01174 -0.00147 -0.00020 0.00058 0.00038 3.01211 R81 3.08081 -0.00072 -0.00010 -0.00085 -0.00095 3.07986 R82 3.10799 -0.00092 0.00025 -0.00013 0.00011 3.10811 A1 2.02206 0.00005 -0.00006 -0.00024 -0.00030 2.02176 A2 2.01193 0.00004 0.00002 0.00009 0.00010 2.01203 A3 2.24920 -0.00009 0.00004 0.00015 0.00018 2.24938 A4 2.18539 -0.00048 -0.00124 -0.00540 -0.00672 2.17867 A5 2.11288 0.00085 0.00026 0.00265 0.00283 2.11571 A6 1.98488 -0.00037 0.00100 0.00286 0.00390 1.98879 A7 2.02196 0.00019 -0.00006 0.00064 0.00059 2.02256 A8 1.94393 -0.00037 0.00019 -0.00057 -0.00041 1.94352 A9 2.31726 0.00017 -0.00009 -0.00008 -0.00017 2.31708 A10 2.21662 -0.00016 0.00040 0.00056 0.00093 2.21755 A11 1.83088 0.00035 -0.00002 0.00071 0.00075 1.83163 A12 2.23564 -0.00018 -0.00041 -0.00126 -0.00171 2.23393 A13 2.07382 -0.00011 -0.00030 -0.00149 -0.00179 2.07203 A14 2.13520 0.00019 0.00005 0.00088 0.00093 2.13613 A15 2.07398 -0.00008 0.00023 0.00068 0.00092 2.07490 A16 2.06328 -0.00002 -0.00010 -0.00050 -0.00060 2.06268 A17 2.06464 0.00005 -0.00014 -0.00015 -0.00029 2.06435 A18 2.15519 -0.00003 0.00023 0.00062 0.00083 2.15602 A19 2.14292 0.00011 -0.00025 -0.00100 -0.00125 2.14166 A20 2.00038 0.00018 0.00008 0.00048 0.00056 2.00094 A21 2.13963 -0.00028 0.00016 0.00049 0.00065 2.14028 A22 2.07184 0.00022 -0.00055 -0.00214 -0.00270 2.06914 A23 2.04579 -0.00030 0.00023 0.00082 0.00105 2.04685 A24 2.16550 0.00008 0.00031 0.00132 0.00164 2.16714 A25 2.02464 -0.00001 -0.00015 -0.00071 -0.00087 2.02377 A26 2.12613 -0.00015 -0.00002 0.00011 0.00006 2.12620 A27 2.13241 0.00016 0.00016 0.00058 0.00073 2.13314 A28 2.01688 0.00005 0.00016 0.00102 0.00119 2.01806 A29 2.15975 0.00004 0.00006 -0.00036 -0.00030 2.15945 A30 2.10649 -0.00009 -0.00023 -0.00071 -0.00094 2.10555 A31 1.83014 0.00004 -0.00029 -0.00049 -0.00078 1.82935 A32 1.91727 -0.00003 0.00075 0.00241 0.00317 1.92044 A33 1.92993 -0.00001 -0.00062 -0.00213 -0.00274 1.92720 A34 1.92179 -0.00003 -0.00003 -0.00084 -0.00086 1.92094 A35 1.94181 -0.00003 0.00072 0.00260 0.00333 1.94514 A36 1.92113 0.00006 -0.00051 -0.00147 -0.00200 1.91913 A37 1.94210 -0.00016 -0.00336 -0.00881 -0.01192 1.93018 A38 1.95406 0.00014 -0.00196 -0.00439 -0.00597 1.94809 A39 1.94226 0.00003 0.00040 0.00187 0.00208 1.94434 A40 1.76667 -0.00019 0.00229 0.00661 0.00786 1.77452 A41 1.96355 0.00070 0.00150 0.00419 0.00599 1.96953 A42 1.88803 -0.00054 0.00136 0.00099 0.00254 1.89057 A43 1.91050 0.00049 -0.00026 -0.00063 -0.00090 1.90959 A44 1.91569 -0.00001 0.00300 0.00470 0.00770 1.92339 A45 1.89019 0.00008 0.00271 0.00749 0.01025 1.90044 A46 1.78080 0.00024 0.00014 -0.00036 -0.00027 1.78053 A47 1.96875 -0.00021 -0.00147 0.00285 0.00127 1.97002 A48 1.99525 -0.00055 -0.00413 -0.01419 -0.01828 1.97697 A49 1.92718 0.00014 -0.00459 -0.01039 -0.01485 1.91233 A50 1.91697 0.00021 -0.00138 -0.00348 -0.00470 1.91227 A51 1.89549 -0.00032 0.00218 0.00542 0.00734 1.90284 A52 1.77540 -0.00001 0.00476 0.01089 0.01499 1.79039 A53 2.03759 0.00052 -0.00191 -0.00806 -0.00987 2.02772 A54 1.90662 -0.00053 0.00104 0.00595 0.00740 1.91402 A55 1.93543 0.00018 -0.00092 -0.00264 -0.00367 1.93176 A56 1.94160 0.00017 -0.00257 -0.00743 -0.01000 1.93160 A57 1.94715 0.00005 0.00278 0.00537 0.00816 1.95531 A58 1.80022 -0.00027 -0.00002 -0.00422 -0.00429 1.79593 A59 1.92800 0.00023 -0.00035 0.00542 0.00512 1.93312 A60 1.90615 -0.00039 0.00085 0.00286 0.00369 1.90984 A61 1.89226 0.00008 0.00081 -0.00062 0.00020 1.89246 A62 1.91669 -0.00032 0.00309 0.00719 0.01013 1.92682 A63 1.91194 -0.00017 0.00279 0.00721 0.01016 1.92210 A64 1.97047 0.00073 0.00095 0.00800 0.00902 1.97949 A65 1.87627 -0.00021 0.00117 0.00133 0.00183 1.87811 A66 1.89534 -0.00013 -0.00868 -0.02300 -0.03132 1.86402 A67 1.90082 0.00002 -0.00295 -0.00596 -0.00889 1.89194 A68 1.90503 0.00027 0.00232 0.00614 0.00841 1.91344 A69 1.92472 -0.00001 -0.00238 -0.00338 -0.00579 1.91893 A70 1.97202 -0.00173 -0.00059 -0.00754 -0.00814 1.96388 A71 1.80802 0.00036 0.00232 0.00236 0.00469 1.81271 A72 1.95118 0.00108 0.00103 0.00767 0.00869 1.95986 A73 1.91423 0.00006 0.00199 0.00819 0.01011 1.92434 A74 1.86569 -0.00081 0.00127 0.00152 0.00273 1.86842 A75 1.95661 0.00016 0.00154 0.00457 0.00613 1.96273 A76 2.03053 0.00112 -0.00164 0.00188 0.00035 2.03087 A77 1.79868 -0.00050 0.00157 -0.00206 -0.00086 1.79782 A78 1.89995 0.00001 -0.00470 -0.01414 -0.01872 1.88123 A79 1.88702 -0.00001 0.00151 0.00216 0.00361 1.89062 A80 1.93313 0.00035 -0.00255 -0.00595 -0.00852 1.92461 A81 1.89942 0.00003 0.00088 0.00117 0.00199 1.90141 A82 1.99754 -0.00103 -0.00170 -0.00594 -0.00766 1.98987 A83 1.86309 0.00017 0.00171 0.00582 0.00749 1.87058 A84 1.88053 0.00053 0.00044 0.00346 0.00398 1.88451 A85 1.90537 -0.00003 0.00109 0.00460 0.00589 1.91126 A86 1.93176 0.00071 0.00659 0.01651 0.02315 1.95491 A87 1.87450 0.00079 0.00493 0.01542 0.02036 1.89485 A88 1.94191 -0.00020 -0.00612 -0.01276 -0.01922 1.92269 A89 1.91825 0.00032 -0.00321 -0.01103 -0.01482 1.90343 A90 1.89082 -0.00154 -0.00285 -0.01202 -0.01523 1.87559 A91 1.91144 0.00010 0.00038 -0.00005 0.00033 1.91177 A92 1.93212 0.00105 -0.00233 -0.00499 -0.00733 1.92478 A93 1.87739 0.00006 0.00098 0.00434 0.00532 1.88271 A94 1.91380 -0.00153 0.00318 0.00706 0.01030 1.92410 A95 1.90111 -0.00061 -0.00495 -0.01842 -0.02339 1.87772 A96 1.92740 0.00094 0.00260 0.01162 0.01423 1.94163 A97 1.93972 0.00014 -0.00027 -0.00053 -0.00079 1.93893 A98 2.06500 0.00003 0.00019 0.00070 0.00088 2.06588 A99 1.81712 0.00034 -0.00040 -0.00054 -0.00095 1.81616 A100 1.84792 0.00005 -0.00073 -0.00251 -0.00335 1.84456 A101 2.23836 0.00057 -0.00027 -0.00117 -0.00175 2.23661 A102 2.19253 -0.00064 0.00074 0.00037 0.00078 2.19332 A103 2.04769 0.00031 -0.00079 -0.00251 -0.00336 2.04433 A104 2.09686 0.00123 -0.00027 0.00031 -0.00005 2.09680 A105 2.08447 -0.00157 -0.00084 -0.00209 -0.00300 2.08147 A106 2.07291 -0.00013 -0.00065 -0.00092 -0.00158 2.07134 A107 2.05606 -0.00006 -0.00058 -0.00041 -0.00100 2.05505 A108 2.07851 0.00015 -0.00028 0.00187 0.00158 2.08009 A109 2.06618 -0.00000 -0.00129 -0.00515 -0.00730 2.05888 A110 2.04032 -0.00005 -0.00093 -0.00395 -0.00569 2.03463 A111 2.14652 -0.00007 -0.00083 -0.00439 -0.00602 2.14050 A112 1.95206 0.00005 -0.00009 -0.00070 -0.00079 1.95127 A113 1.94273 0.00009 0.00035 -0.00024 0.00011 1.94284 A114 1.99322 0.00005 0.00051 0.00083 0.00134 1.99456 A115 1.91537 -0.00013 -0.00037 -0.00132 -0.00168 1.91369 A116 1.91054 0.00082 0.00242 0.00378 0.00555 1.91610 A117 1.86968 -0.00074 -0.00144 -0.00531 -0.00681 1.86287 A118 1.85545 -0.00029 0.00264 0.00656 0.00920 1.86465 A119 1.89861 -0.00180 -0.00003 -0.00413 -0.00416 1.89444 A120 1.84245 0.00093 0.00376 0.01374 0.01750 1.85995 A121 2.16375 0.00133 -0.00335 -0.00595 -0.00929 2.15446 A122 2.09254 -0.00185 -0.00241 -0.00438 -0.00678 2.08575 A123 2.10199 -0.00684 0.00164 -0.00148 0.00016 2.10215 A124 2.27737 -0.00356 -0.00608 -0.01397 -0.02005 2.25732 A125 1.79176 0.00043 -0.00141 -0.00284 -0.00424 1.78751 A126 2.02299 -0.00040 0.00077 0.00173 0.00251 2.02549 A127 1.77790 -0.00055 0.00118 0.00113 0.00231 1.78020 A128 2.01053 -0.00028 0.00218 0.00441 0.00658 2.01711 A129 1.79670 -0.00010 -0.00160 -0.00489 -0.00649 1.79021 A130 2.02876 0.00085 -0.00145 -0.00067 -0.00212 2.02664 A131 1.99358 0.00043 0.00257 0.00979 0.01233 2.00590 A132 1.79798 0.00030 0.00039 -0.00017 0.00021 1.79819 A133 1.81296 -0.00172 -0.00019 -0.00667 -0.00690 1.80607 A134 2.04744 -0.00073 -0.00566 -0.01846 -0.02408 2.02336 A135 1.98501 0.00031 -0.00253 -0.00389 -0.00632 1.97869 A136 1.79851 0.00134 0.00642 0.02150 0.02797 1.82648 A137 2.03908 -0.00025 0.00055 0.00011 0.00067 2.03975 A138 1.79146 0.00212 0.00155 0.00739 0.00894 1.80040 A139 1.71610 0.00089 0.00039 -0.00213 -0.00176 1.71434 A140 2.05398 -0.00021 -0.00298 -0.00963 -0.01261 2.04137 A141 1.98755 0.00041 -0.00024 0.00266 0.00243 1.98998 A142 1.83253 -0.00293 0.00148 0.00339 0.00486 1.83739 D1 -3.13613 0.00006 -0.00265 -0.00660 -0.00926 3.13780 D2 0.00564 -0.00011 0.00045 -0.00268 -0.00224 0.00340 D3 3.13980 -0.00006 0.00157 0.00368 0.00525 -3.13814 D4 -0.00198 0.00011 -0.00152 -0.00022 -0.00174 -0.00371 D5 -3.12693 -0.00007 0.00073 -0.00964 -0.00887 -3.13580 D6 0.00550 -0.00024 0.00237 0.00393 0.00629 0.01178 D7 3.12361 -0.00001 0.00156 0.00707 0.00869 3.13230 D8 0.07900 0.00029 0.00447 0.04373 0.04818 0.12719 D9 -0.00924 0.00017 0.00001 -0.00582 -0.00580 -0.01505 D10 -3.05385 0.00047 0.00292 0.03083 0.03369 -3.02016 D11 -0.00704 0.00009 -0.00195 -0.00132 -0.00327 -0.01031 D12 -3.13928 0.00002 0.00124 -0.00161 -0.00036 -3.13964 D13 3.12645 -0.00007 0.00078 -0.00260 -0.00184 3.12461 D14 -0.00579 -0.00014 0.00397 -0.00289 0.00107 -0.00472 D15 0.01053 -0.00009 0.00071 -0.00193 -0.00122 0.00930 D16 -3.10991 -0.00016 0.00180 -0.00634 -0.00454 -3.11444 D17 -3.12079 0.00012 -0.00275 -0.00030 -0.00304 -3.12382 D18 0.04197 0.00005 -0.00166 -0.00470 -0.00635 0.03562 D19 0.00036 0.00023 -0.00392 -0.00052 -0.00442 -0.00406 D20 3.13202 0.00004 -0.00058 -0.00209 -0.00267 3.12935 D21 -0.00068 0.00000 0.00137 0.00340 0.00477 0.00409 D22 3.12943 0.00009 -0.00255 0.00377 0.00122 3.13065 D23 0.00855 -0.00001 -0.00237 0.00493 0.00254 0.01109 D24 3.05645 -0.00021 -0.00525 -0.03059 -0.03585 3.02059 D25 -3.12356 -0.00008 0.00086 0.00462 0.00547 -3.11809 D26 -0.07565 -0.00028 -0.00202 -0.03089 -0.03293 -0.10858 D27 -0.00670 0.00001 0.00079 0.00264 0.00343 -0.00327 D28 3.11448 0.00007 -0.00026 0.00689 0.00663 3.12111 D29 -2.95128 0.00007 -0.00014 -0.00298 -0.00312 -2.95441 D30 -0.22246 -0.00007 -0.00430 -0.00180 -0.00610 -0.22856 D31 0.21147 0.00000 0.00095 -0.00736 -0.00641 0.20506 D32 2.94029 -0.00014 -0.00320 -0.00618 -0.00938 2.93091 D33 -0.00118 0.00005 -0.00066 -0.00180 -0.00245 -0.00364 D34 -3.11705 -0.00004 0.00001 -0.00015 -0.00014 -3.11719 D35 3.12609 0.00009 -0.00182 -0.00471 -0.00652 3.11957 D36 0.01022 0.00000 -0.00115 -0.00306 -0.00421 0.00602 D37 -0.93499 0.00010 0.00224 0.00381 0.00605 -0.92894 D38 1.07206 0.00011 0.00230 0.00413 0.00643 1.07849 D39 -3.06410 0.00009 0.00285 0.00585 0.00870 -3.05540 D40 2.22093 0.00006 0.00340 0.00673 0.01012 2.23106 D41 -2.05521 0.00007 0.00346 0.00704 0.01050 -2.04470 D42 0.09182 0.00005 0.00401 0.00877 0.01278 0.10459 D43 3.03919 -0.00016 -0.00186 -0.00403 -0.00588 3.03331 D44 0.24705 0.00025 0.00435 0.00973 0.01409 0.26114 D45 -0.12619 -0.00008 -0.00248 -0.00557 -0.00805 -0.13424 D46 -2.91833 0.00033 0.00373 0.00819 0.01192 -2.90641 D47 -0.03111 0.00016 0.00138 0.00665 0.00803 -0.02308 D48 3.10804 0.00021 -0.00094 -0.00104 -0.00197 3.10607 D49 3.12167 -0.00002 0.00273 0.00637 0.00909 3.13076 D50 -0.02236 0.00003 0.00041 -0.00132 -0.00091 -0.02327 D51 -2.99790 -0.00011 0.00418 0.00753 0.01170 -2.98620 D52 -0.20318 0.00006 -0.00186 -0.00563 -0.00748 -0.21066 D53 0.13266 0.00008 0.00285 0.00779 0.01063 0.14328 D54 2.92737 0.00025 -0.00320 -0.00537 -0.00855 2.91883 D55 -3.13250 -0.00004 -0.00616 -0.00777 -0.01393 3.13675 D56 0.02144 0.00005 -0.00583 -0.00344 -0.00926 0.01217 D57 0.01154 -0.00009 -0.00383 -0.00005 -0.00388 0.00765 D58 -3.11771 0.00000 -0.00350 0.00428 0.00078 -3.11692 D59 -2.20755 -0.00007 -0.00383 -0.00731 -0.01114 -2.21869 D60 2.04928 -0.00009 -0.00353 -0.00697 -0.01050 2.03878 D61 -0.08596 -0.00008 -0.00363 -0.00666 -0.01029 -0.09625 D62 0.93145 -0.00002 -0.00629 -0.01548 -0.02177 0.90968 D63 -1.09490 -0.00004 -0.00599 -0.01514 -0.02114 -1.11604 D64 3.05304 -0.00003 -0.00609 -0.01483 -0.02092 3.03212 D65 3.05131 -0.00014 -0.00540 -0.01911 -0.02439 3.02692 D66 0.17578 0.00039 0.00862 0.03997 0.04847 0.22425 D67 -0.10223 -0.00023 -0.00571 -0.02330 -0.02890 -0.13112 D68 -2.97775 0.00030 0.00831 0.03578 0.04396 -2.93379 D69 -0.63081 0.00006 0.01759 0.04772 0.06527 -0.56554 D70 -2.66503 -0.00023 0.01859 0.05038 0.06922 -2.59582 D71 1.54503 0.00017 0.01502 0.03969 0.05492 1.59995 D72 1.44792 0.00005 0.01510 0.04239 0.05740 1.50531 D73 -0.58630 -0.00024 0.01610 0.04505 0.06134 -0.52496 D74 -2.65942 0.00016 0.01253 0.03436 0.04704 -2.61238 D75 -2.82393 -0.00040 0.01854 0.04892 0.06728 -2.75665 D76 1.42503 -0.00069 0.01954 0.05159 0.07123 1.49626 D77 -0.64809 -0.00029 0.01597 0.04090 0.05693 -0.59116 D78 -1.88242 -0.00025 -0.01337 -0.05543 -0.06893 -1.95135 D79 0.24530 -0.00013 -0.00827 -0.04151 -0.04984 0.19546 D80 2.33528 0.00002 -0.01774 -0.06436 -0.08210 2.25318 D81 2.33064 -0.00002 -0.00988 -0.04694 -0.05681 2.27383 D82 -1.82482 0.00011 -0.00478 -0.03302 -0.03772 -1.86254 D83 0.26515 0.00025 -0.01425 -0.05588 -0.06998 0.19517 D84 0.26394 -0.00050 -0.01320 -0.05525 -0.06845 0.19549 D85 2.39166 -0.00037 -0.00810 -0.04133 -0.04936 2.34230 D86 -1.80155 -0.00023 -0.01756 -0.06418 -0.08162 -1.88317 D87 -0.81882 -0.00029 -0.00309 -0.00198 -0.00505 -0.82386 D88 1.37422 0.00006 -0.00608 -0.00899 -0.01464 1.35958 D89 -2.97233 -0.00013 -0.00182 0.00163 -0.00064 -2.97297 D90 0.42383 -0.00002 -0.00858 -0.00217 -0.01076 0.41307 D91 -1.65612 -0.00015 -0.00510 0.01021 0.00507 -1.65106 D92 2.59186 0.00035 -0.00592 0.00673 0.00080 2.59267 D93 2.45242 0.00030 -0.00521 0.00274 -0.00250 2.44992 D94 0.37247 0.00017 -0.00173 0.01512 0.01332 0.38579 D95 -1.66273 0.00066 -0.00254 0.01164 0.00906 -1.65367 D96 -1.68194 -0.00032 -0.01088 -0.01312 -0.02401 -1.70595 D97 2.52129 -0.00045 -0.00741 -0.00074 -0.00819 2.51310 D98 0.48609 0.00004 -0.00822 -0.00422 -0.01245 0.47364 D99 -2.88338 0.00040 0.00041 -0.01498 -0.01459 -2.89798 D100 -0.76340 -0.00039 0.00089 -0.01638 -0.01547 -0.77886 D101 1.35132 0.00021 0.00327 -0.00963 -0.00635 1.34497 D102 1.37499 -0.00029 -0.00060 -0.01602 -0.01662 1.35836 D103 -2.78821 -0.00107 -0.00012 -0.01742 -0.01750 -2.80571 D104 -0.67350 -0.00047 0.00226 -0.01066 -0.00838 -0.68187 D105 -0.75577 0.00010 0.00333 -0.01166 -0.00840 -0.76416 D106 1.36422 -0.00069 0.00381 -0.01306 -0.00927 1.35495 D107 -2.80425 -0.00008 0.00619 -0.00630 -0.00015 -2.80440 D108 2.38540 0.00026 0.00126 0.00192 0.00314 2.38855 D109 -1.78045 0.00080 0.00187 0.00814 0.01000 -1.77044 D110 0.24388 0.00059 -0.00183 -0.00008 -0.00187 0.24200 D111 2.87765 -0.00029 -0.01364 -0.02299 -0.03652 2.84113 D112 0.75827 -0.00007 -0.01573 -0.03290 -0.04858 0.70969 D113 -1.31899 -0.00034 -0.01010 -0.01495 -0.02505 -1.34404 D114 -1.36390 -0.00005 -0.01702 -0.03074 -0.04784 -1.41174 D115 2.79991 0.00017 -0.01911 -0.04065 -0.05990 2.74001 D116 0.72265 -0.00010 -0.01348 -0.02270 -0.03637 0.68628 D117 0.80036 0.00030 -0.01610 -0.03113 -0.04716 0.75321 D118 -1.31901 0.00052 -0.01819 -0.04104 -0.05922 -1.37823 D119 2.88691 0.00024 -0.01256 -0.02309 -0.03568 2.85122 D120 1.33215 -0.00090 -0.02218 -0.05204 -0.07430 1.25785 D121 -0.85965 -0.00122 -0.01632 -0.03632 -0.05287 -0.91252 D122 -2.86046 -0.00115 -0.02196 -0.04953 -0.07118 -2.93164 D123 2.20764 -0.00013 -0.00039 -0.01319 -0.01362 2.19402 D124 0.04432 0.00015 0.00297 -0.00293 0.00001 0.04433 D125 -2.03454 -0.00001 0.00226 -0.00772 -0.00550 -2.04004 D126 -1.99987 0.00001 -0.00273 -0.02229 -0.02505 -2.02492 D127 2.12000 0.00029 0.00063 -0.01203 -0.01142 2.10858 D128 0.04114 0.00013 -0.00008 -0.01682 -0.01693 0.02420 D129 0.05077 -0.00003 -0.00277 -0.01696 -0.01975 0.03102 D130 -2.11255 0.00025 0.00059 -0.00671 -0.00612 -2.11867 D131 2.09178 0.00009 -0.00012 -0.01149 -0.01163 2.08014 D132 1.46649 0.00024 -0.00685 -0.04226 -0.04912 1.41737 D133 -0.69480 -0.00020 -0.00739 -0.04663 -0.05403 -0.74882 D134 -2.66311 0.00021 -0.00764 -0.04606 -0.05369 -2.71680 D135 0.93485 -0.00010 0.02363 0.01486 0.03857 0.97342 D136 3.05664 0.00021 0.02543 0.02337 0.04865 3.10529 D137 -1.11603 -0.00053 0.01564 -0.00604 0.00978 -1.10625 D138 -1.17906 -0.00046 0.01977 0.00513 0.02471 -1.15435 D139 0.94273 -0.00015 0.02157 0.01364 0.03479 0.97752 D140 3.05325 -0.00089 0.01178 -0.01577 -0.00408 3.04917 D141 3.02517 -0.00057 0.02362 0.01393 0.03779 3.06296 D142 -1.13623 -0.00026 0.02542 0.02244 0.04788 -1.08835 D143 0.97428 -0.00100 0.01564 -0.00697 0.00901 0.98329 D144 -1.85814 -0.00002 0.00346 0.04205 0.04564 -1.81250 D145 0.19460 -0.00014 0.00658 0.04598 0.05250 0.24710 D146 2.33177 0.00054 0.00325 0.04292 0.04632 2.37809 D147 -2.64292 -0.00057 0.00587 0.08499 0.09083 -2.55209 D148 1.52939 -0.00037 0.00481 0.08364 0.08844 1.61782 D149 -0.56566 0.00077 0.00728 0.09465 0.10187 -0.46379 D150 1.52265 0.00036 0.00837 0.09325 0.10163 1.62428 D151 -0.58822 0.00057 0.00731 0.09190 0.09923 -0.48899 D152 -2.68327 0.00170 0.00978 0.10291 0.11266 -2.57061 D153 -0.50883 0.00032 0.00515 0.09005 0.09523 -0.41360 D154 -2.61971 0.00053 0.00409 0.08870 0.09284 -2.52687 D155 1.56843 0.00166 0.00656 0.09970 0.10627 1.67470 D156 -1.29751 -0.00001 -0.00008 0.00337 0.00327 -1.29424 D157 0.73421 0.00021 -0.00334 -0.00381 -0.00715 0.72705 D158 2.86290 -0.00108 -0.00208 -0.00730 -0.00934 2.85356 D159 3.05988 -0.00004 0.01792 0.07437 0.09230 -3.13100 D160 0.03312 0.00026 0.02146 0.11793 0.13941 0.17253 D161 -1.07842 0.00016 0.02040 0.08755 0.10798 -0.97044 D162 2.17801 0.00046 0.02393 0.13112 0.15509 2.33309 D163 0.94299 0.00022 0.01798 0.07597 0.09388 1.03687 D164 -2.08377 0.00053 0.02151 0.11953 0.14099 -1.94278 D165 1.47831 -0.00015 0.00840 -0.00362 0.00485 1.48316 D166 -0.57869 -0.00001 0.00443 -0.01427 -0.00957 -0.58826 D167 -2.74453 -0.00104 0.00789 -0.00807 -0.00013 -2.74465 D168 1.53516 0.00048 0.01300 0.02543 0.03839 1.57356 D169 -1.24966 0.00051 0.01933 0.03955 0.05884 -1.19082 D170 -2.60954 -0.00003 0.01173 0.01925 0.03101 -2.57853 D171 0.88882 0.00000 0.01806 0.03337 0.05146 0.94028 D172 -0.54051 -0.00008 0.01314 0.02532 0.03846 -0.50205 D173 2.95785 -0.00005 0.01947 0.03944 0.05891 3.01676 D174 1.54794 0.00012 0.00553 0.01992 0.02542 1.57336 D175 -0.48483 0.00003 0.00243 0.01372 0.01614 -0.46869 D176 -2.63816 0.00086 0.00322 0.01545 0.01863 -2.61952 D177 2.05593 0.00001 0.01774 0.05677 0.07445 2.13039 D178 -0.01493 -0.00059 0.01532 0.04837 0.06388 0.04895 D179 -2.14004 0.00044 0.02673 0.07840 0.10499 -2.03505 D180 -1.84917 -0.00134 -0.02273 -0.07023 -0.09294 -1.94212 D181 0.22115 -0.00152 -0.02445 -0.07794 -0.10230 0.11885 D182 2.32381 -0.00321 -0.02204 -0.07374 -0.09588 2.22793 D183 2.94075 -0.00002 0.00067 0.00127 0.00194 2.94269 D184 0.73372 0.00026 -0.00154 -0.00330 -0.00484 0.72889 D185 -1.48599 -0.00016 -0.00108 -0.00441 -0.00549 -1.49148 D186 -1.69515 0.00013 0.00200 0.00786 0.00987 -1.68528 D187 0.51987 -0.00023 0.00330 0.01072 0.01403 0.53390 D188 2.74606 0.00061 0.00163 0.00896 0.01058 2.75663 D189 3.13943 0.00002 -0.00157 -0.00437 -0.00596 3.13348 D190 0.89942 0.00045 0.00368 0.01293 0.01663 0.91605 D191 -0.97164 -0.00055 -0.00331 -0.00806 -0.01138 -0.98302 D192 0.03370 0.00026 0.00310 0.02018 0.02329 0.05699 D193 -2.24081 -0.00109 0.00536 0.02664 0.03200 -2.20881 D194 2.16601 0.00125 0.00335 0.02203 0.02538 2.19139 D195 3.12570 0.00019 0.00037 -0.01629 -0.01592 3.10978 D196 -1.30489 0.00046 -0.00122 -0.02037 -0.02160 -1.32649 D197 0.90973 0.00058 -0.00062 -0.01897 -0.01958 0.89015 D198 2.93980 -0.00199 -0.01677 -0.10325 -0.12001 2.81979 D199 0.73384 -0.00232 -0.01665 -0.10359 -0.12035 0.61349 D200 -1.46137 -0.00333 -0.01483 -0.10364 -0.11836 -1.57973 D201 2.59224 0.00000 -0.01062 -0.08182 -0.09247 2.49978 D202 0.32687 -0.00135 -0.01054 -0.08137 -0.09190 0.23497 D203 -1.90478 0.00080 -0.00928 -0.08075 -0.09001 -1.99478 D204 -2.20795 -0.00094 -0.00720 -0.02868 -0.03589 -2.24385 D205 -0.03032 -0.00143 -0.00565 -0.02353 -0.02918 -0.05950 D206 2.20457 -0.00116 -0.00966 -0.03347 -0.04310 2.16147 D207 2.79716 -0.00110 0.00200 -0.00335 -0.00135 2.79581 D208 -1.31645 -0.00064 0.00280 -0.00330 -0.00050 -1.31695 D209 0.95483 -0.00297 -0.00010 -0.01127 -0.01137 0.94346 Item Value Threshold Converged? Maximum Force 0.006843 0.002500 NO RMS Force 0.000711 0.001667 YES Maximum Displacement 2.093890 0.010000 NO RMS Displacement 0.608103 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.768447 -5.238613 -3.569102 2 1 0 -0.972319 -0.632524 0.551076 3 1 0 8.331883 1.721538 0.774257 4 1 0 5.954728 2.113081 0.404396 5 1 0 5.123947 -1.996440 0.339003 6 1 0 9.061795 -0.680149 0.245515 7 1 0 8.670459 -0.589730 1.950940 8 1 0 -4.990723 1.218177 1.126315 9 1 0 2.267659 0.805778 2.303037 10 1 0 -3.258448 -0.401632 1.292654 11 1 0 3.336737 -1.099522 1.460402 12 1 0 -4.889393 1.335378 -1.732277 13 1 0 1.838087 1.735311 -0.574320 14 1 0 -4.181790 -1.648715 -1.344527 15 1 0 4.004517 0.174469 -1.104542 16 1 0 -4.124854 3.239734 -0.303074 17 1 0 -2.755827 2.246837 0.274991 18 1 0 2.759109 3.566546 1.617218 19 1 0 1.071577 2.992484 1.699527 20 1 0 1.559673 -5.432577 -2.424672 21 1 0 1.861045 -4.119740 -1.326884 22 1 0 8.946001 -4.336564 1.050778 23 1 0 9.434252 -2.691532 1.276887 24 1 0 -6.752390 -0.069991 0.625540 25 1 0 0.218121 0.739988 0.446275 26 1 0 1.349800 -1.411489 0.050388 27 6 0 -2.161144 -4.634877 -2.896446 28 6 0 -1.041319 -1.484620 -0.107643 29 6 0 -0.610207 -3.212763 -1.265497 30 6 0 -1.958127 -2.937672 -1.503547 31 6 0 -0.079910 -4.329619 -1.945790 32 6 0 7.652192 0.873402 0.736452 33 6 0 6.351775 1.114157 0.530379 34 6 0 5.848365 -1.208753 0.516275 35 6 0 7.138740 -1.553417 0.731210 36 6 0 7.430913 -3.008435 0.731787 37 6 0 8.222075 -0.509766 0.941901 38 6 0 -4.945037 0.529737 0.271304 39 6 0 1.991897 0.620699 1.255242 40 6 0 -4.060685 -0.701834 0.608275 41 6 0 2.920588 -0.469787 0.663061 42 6 0 -4.177207 1.149954 -0.919103 43 6 0 2.340736 1.840799 0.391906 44 6 0 -3.461584 -1.067164 -0.757506 45 6 0 4.043875 0.364399 -0.021595 46 6 0 -3.438353 2.427580 -0.560915 47 6 0 1.928003 3.150659 1.041697 48 7 0 -2.786776 -3.608561 -2.308779 49 7 0 -0.885614 -5.029917 -2.765930 50 7 0 -0.054499 -2.293905 -0.386516 51 7 0 -2.235097 -1.813498 -0.736643 52 7 0 5.387425 0.090547 0.493126 53 7 0 1.204677 -4.733929 -1.787470 54 7 0 8.746875 -3.351343 0.945179 55 8 0 -6.217335 -3.271349 2.554165 56 8 0 -4.681746 -1.625807 3.648770 57 8 0 -0.633330 2.849730 -3.164488 58 8 0 0.475989 6.373242 -0.364152 59 8 0 6.579055 -3.877247 0.538934 60 8 0 -6.777215 -0.715804 2.365864 61 8 0 -0.452813 1.826861 -0.796269 62 8 0 -0.586291 4.776195 1.432443 63 8 0 -3.187673 0.202832 -1.337049 64 8 0 3.751656 1.744335 0.218896 65 8 0 -6.235890 0.172408 -0.171440 66 8 0 0.628746 0.269443 1.197623 67 8 0 2.241751 -1.229150 -0.309993 68 8 0 -4.740330 -1.836628 1.155243 69 8 0 -2.667864 2.825691 -1.724118 70 8 0 1.538115 4.138625 0.039719 71 8 0 -0.729480 4.382673 -1.154261 72 15 0 -5.713741 -1.755029 2.422560 73 15 0 -1.078008 2.865206 -1.635971 74 15 0 0.136521 4.889808 0.148821 75 1 0 -6.984551 -3.448116 1.982694 76 1 0 -5.107478 -1.229228 4.429348 77 1 0 -1.056837 3.534103 -3.711334 78 1 0 0.186908 7.023133 0.299790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0646684 0.0350481 0.0267247 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7619.8920287127 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.61540667 A.U. after 15 cycles Convg = 0.9321D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.263597961 RMS 0.030436906 Step number 32 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.16D+00 RLast= 6.93D-01 DXMaxT set to 3.47D-01 Eigenvalues --- -0.14005 0.00264 0.00363 0.00433 0.00520 Eigenvalues --- 0.00657 0.00737 0.00860 0.01105 0.01328 Eigenvalues --- 0.01481 0.01520 0.01753 0.01840 0.01970 Eigenvalues --- 0.01985 0.02064 0.02107 0.02185 0.02229 Eigenvalues --- 0.02264 0.02282 0.02321 0.02330 0.02384 Eigenvalues --- 0.02469 0.02571 0.02598 0.02718 0.02749 Eigenvalues --- 0.02859 0.02875 0.02891 0.03025 0.03199 Eigenvalues --- 0.03353 0.03425 0.03560 0.03689 0.03821 Eigenvalues --- 0.03896 0.03971 0.04366 0.04492 0.04575 Eigenvalues --- 0.04820 0.04868 0.04879 0.05013 0.05081 Eigenvalues --- 0.05112 0.05167 0.05312 0.05453 0.05497 Eigenvalues --- 0.05519 0.05530 0.05547 0.05578 0.05634 Eigenvalues --- 0.05668 0.05711 0.05857 0.05994 0.06053 Eigenvalues --- 0.06208 0.06455 0.06682 0.06840 0.07127 Eigenvalues --- 0.07438 0.07639 0.07854 0.08313 0.08526 Eigenvalues --- 0.08777 0.09928 0.10054 0.10432 0.10820 Eigenvalues --- 0.11101 0.11625 0.12082 0.12921 0.13783 Eigenvalues --- 0.14007 0.14171 0.14327 0.14407 0.14610 Eigenvalues --- 0.15035 0.15229 0.15410 0.15706 0.15865 Eigenvalues --- 0.15929 0.15985 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16013 0.16032 Eigenvalues --- 0.16051 0.16064 0.16267 0.16326 0.16714 Eigenvalues --- 0.16861 0.17411 0.18051 0.18387 0.18911 Eigenvalues --- 0.19228 0.19858 0.20260 0.20392 0.21171 Eigenvalues --- 0.21526 0.21707 0.21907 0.22010 0.22149 Eigenvalues --- 0.22533 0.22828 0.22952 0.23168 0.23359 Eigenvalues --- 0.23527 0.23590 0.23848 0.24339 0.24544 Eigenvalues --- 0.24908 0.24981 0.24997 0.25005 0.25017 Eigenvalues --- 0.25158 0.25408 0.25574 0.25878 0.27321 Eigenvalues --- 0.27744 0.27873 0.28209 0.28624 0.28824 Eigenvalues --- 0.33274 0.33783 0.33927 0.34064 0.34093 Eigenvalues --- 0.34095 0.34208 0.34237 0.34286 0.34324 Eigenvalues --- 0.34348 0.34377 0.34457 0.34484 0.34630 Eigenvalues --- 0.35744 0.36918 0.37114 0.38078 0.38252 Eigenvalues --- 0.39237 0.39778 0.40019 0.40385 0.40779 Eigenvalues --- 0.41613 0.42388 0.43233 0.44004 0.44194 Eigenvalues --- 0.44673 0.48312 0.48450 0.48640 0.49137 Eigenvalues --- 0.49540 0.50214 0.50557 0.50941 0.51292 Eigenvalues --- 0.51473 0.51681 0.51844 0.53041 0.53301 Eigenvalues --- 0.53681 0.54754 0.55384 0.55486 0.56529 Eigenvalues --- 0.57452 0.58090 0.60423 0.60846 0.61115 Eigenvalues --- 0.61149 0.61948 0.64535 0.65124 0.67913 Eigenvalues --- 0.71477 0.76703 0.76812 0.76916 0.78254 Eigenvalues --- 0.85841 0.91514 0.93966 0.94601 0.95474 Eigenvalues --- 0.98046 0.99214 0.99397 0.99756 1.00022 Eigenvalues --- 1.00470 1.01045 6.399261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.140049 Eigenvector: 1 R1 -0.00724 R2 -0.00515 R3 -0.00885 R4 -0.01148 R5 0.00169 R6 0.00181 R7 -0.00053 R8 0.01044 R9 -0.01192 R10 0.00178 R11 0.00924 R12 -0.00483 R13 0.00423 R14 0.00188 R15 0.00396 R16 -0.00351 R17 0.00135 R18 -0.00196 R19 -0.00128 R20 -0.00506 R21 -0.00657 R22 -0.00927 R23 -0.01038 R24 0.00275 R25 -0.01339 R26 -0.00582 R27 -0.00165 R28 -0.00056 R29 0.01461 R30 -0.00504 R31 0.00492 R32 -0.00079 R33 -0.00570 R34 0.00680 R35 -0.01298 R36 -0.00040 R37 -0.00099 R38 0.00197 R39 0.00113 R40 -0.00197 R41 -0.00777 R42 -0.00258 R43 0.00273 R44 0.00106 R45 -0.00342 R46 -0.00381 R47 0.01521 R48 0.00676 R49 -0.02758 R50 -0.02080 R51 -0.03118 R52 -0.02789 R53 0.01240 R54 0.00322 R55 -0.00643 R56 0.02871 R57 0.01829 R58 0.00952 R59 -0.03725 R60 -0.00105 R61 0.01673 R62 0.00623 R63 -0.01027 R64 0.00790 R65 -0.00133 R66 0.00247 R67 -0.00561 R68 -0.00293 R69 -0.00747 R70 -0.00865 R71 0.00382 R72 -0.00270 R73 -0.00261 R74 -0.00606 R75 0.00257 R76 0.01320 R77 -0.00101 R78 0.00768 R79 0.00794 R80 -0.00797 R81 0.02312 R82 0.01649 A1 0.00132 A2 -0.00000 A3 -0.00098 A4 0.00407 A5 0.00043 A6 -0.00428 A7 0.00323 A8 -0.00178 A9 -0.00177 A10 -0.00913 A11 0.00261 A12 0.00685 A13 0.00143 A14 0.00145 A15 -0.00264 A16 0.00320 A17 0.00478 A18 -0.00788 A19 0.00014 A20 0.00693 A21 -0.00690 A22 0.02179 A23 -0.01541 A24 -0.00612 A25 0.00992 A26 -0.00435 A27 -0.00542 A28 0.00759 A29 -0.00925 A30 0.00157 A31 0.00343 A32 -0.00828 A33 0.00009 A34 0.00351 A35 -0.00904 A36 0.00971 A37 -0.00201 A38 -0.01533 A39 0.00466 A40 0.00816 A41 0.01740 A42 -0.01357 A43 0.02393 A44 0.03572 A45 -0.04455 A46 -0.02177 A47 0.02114 A48 -0.00930 A49 0.02863 A50 0.02157 A51 0.00402 A52 -0.00914 A53 -0.03887 A54 -0.00382 A55 -0.00455 A56 -0.00601 A57 0.00753 A58 -0.00749 A59 0.01375 A60 -0.00454 A61 -0.00484 A62 0.02050 A63 -0.00811 A64 -0.02618 A65 -0.02098 A66 0.03893 A67 -0.04205 A68 -0.03398 A69 0.00328 A70 0.00557 A71 0.02248 A72 0.04498 A73 -0.00371 A74 -0.01844 A75 0.01764 A76 0.03352 A77 -0.01310 A78 -0.01403 A79 -0.02319 A80 0.01022 A81 -0.00696 A82 -0.03034 A83 0.01787 A84 0.03342 A85 -0.00272 A86 -0.00626 A87 -0.01312 A88 -0.00969 A89 0.00486 A90 0.02766 A91 -0.00085 A92 0.04993 A93 0.01838 A94 -0.05024 A95 0.00416 A96 -0.02098 A97 0.00574 A98 -0.00002 A99 -0.00086 A100 0.00449 A101 -0.01259 A102 0.00956 A103 0.01336 A104 0.02945 A105 -0.04800 A106 -0.00517 A107 -0.00472 A108 -0.00367 A109 0.00785 A110 0.00660 A111 0.00546 A112 0.00791 A113 0.00771 A114 -0.00304 A115 -0.00823 A116 0.02149 A117 -0.04044 A118 -0.00773 A119 -0.03249 A120 0.03626 A121 -0.00283 A122 -0.03955 A123 -0.07651 A124 0.06236 A125 0.01965 A126 -0.00617 A127 -0.01648 A128 -0.01571 A129 0.00898 A130 0.01190 A131 -0.01756 A132 0.00953 A133 -0.00241 A134 -0.00749 A135 0.04046 A136 -0.02532 A137 -0.00541 A138 -0.03314 A139 -0.00807 A140 0.02715 A141 -0.02690 A142 0.04472 D1 0.02906 D2 -0.03121 D3 -0.02677 D4 0.03322 D5 -0.00143 D6 -0.04160 D7 -0.02573 D8 -0.03821 D9 0.01285 D10 0.00036 D11 0.02112 D12 -0.00618 D13 -0.02149 D14 -0.04878 D15 -0.01912 D16 -0.03498 D17 0.03491 D18 0.01905 D19 0.05570 D20 0.00353 D21 0.00216 D22 0.03556 D23 0.02204 D24 0.03189 D25 -0.00545 D26 0.00440 D27 -0.00424 D28 0.01109 D29 0.02948 D30 -0.00664 D31 0.01355 D32 -0.02256 D33 0.00245 D34 -0.00564 D35 0.00898 D36 0.00089 D37 0.01765 D38 0.01906 D39 0.01659 D40 0.01113 D41 0.01255 D42 0.01007 D43 -0.01838 D44 0.00720 D45 -0.01097 D46 0.01460 D47 0.01669 D48 0.03014 D49 -0.00849 D50 0.00496 D51 -0.01700 D52 -0.02545 D53 0.00813 D54 -0.00033 D55 0.00345 D56 0.00939 D57 -0.01006 D58 -0.00413 D59 -0.00910 D60 -0.00791 D61 -0.01299 D62 0.00530 D63 0.00650 D64 0.00141 D65 0.03090 D66 -0.03703 D67 0.02504 D68 -0.04288 D69 0.01503 D70 -0.01715 D71 0.01473 D72 0.00085 D73 -0.03133 D74 0.00055 D75 -0.00284 D76 -0.03502 D77 -0.00314 D78 0.00302 D79 0.00802 D80 0.02702 D81 0.00761 D82 0.01261 D83 0.03161 D84 -0.01044 D85 -0.00544 D86 0.01356 D87 -0.05399 D88 -0.03950 D89 -0.02848 D90 0.01713 D91 0.03036 D92 0.03351 D93 0.05683 D94 0.07006 D95 0.07321 D96 0.04281 D97 0.05604 D98 0.05919 D99 -0.03953 D100 -0.10771 D101 -0.03576 D102 -0.07064 D103 -0.13882 D104 -0.06687 D105 -0.07747 D106 -0.14564 D107 -0.07369 D108 -0.19563 D109 -0.18269 D110 -0.20247 D111 -0.03651 D112 -0.03376 D113 -0.02502 D114 0.00074 D115 0.00349 D116 0.01223 D117 -0.05233 D118 -0.04958 D119 -0.04084 D120 -0.01061 D121 -0.02317 D122 0.01589 D123 -0.04268 D124 -0.01770 D125 -0.05338 D126 -0.05489 D127 -0.02991 D128 -0.06559 D129 -0.04499 D130 -0.02001 D131 -0.05569 D132 0.05750 D133 0.04767 D134 0.05175 D135 0.07735 D136 0.06270 D137 0.07947 D138 0.08697 D139 0.07232 D140 0.08909 D141 0.10244 D142 0.08779 D143 0.10456 D144 0.00423 D145 -0.01832 D146 -0.03911 D147 0.11166 D148 0.11294 D149 0.15396 D150 0.18490 D151 0.18618 D152 0.22720 D153 0.12239 D154 0.12368 D155 0.16470 D156 0.04758 D157 0.01224 D158 0.05779 D159 -0.05213 D160 -0.06607 D161 -0.04831 D162 -0.06224 D163 -0.05497 D164 -0.06890 D165 -0.00510 D166 -0.00150 D167 -0.02642 D168 0.04377 D169 0.05657 D170 -0.00051 D171 0.01229 D172 0.02623 D173 0.03903 D174 0.02291 D175 0.04418 D176 0.05064 D177 -0.10028 D178 -0.09214 D179 -0.09913 D180 -0.09015 D181 -0.07916 D182 -0.15090 D183 0.01205 D184 0.02095 D185 0.02239 D186 -0.00846 D187 -0.01133 D188 0.00073 D189 -0.02681 D190 -0.01322 D191 0.01172 D192 -0.06924 D193 -0.07325 D194 -0.11040 D195 0.12555 D196 0.14418 D197 0.13867 D198 0.09917 D199 0.11920 D200 0.09159 D201 0.19132 D202 0.20719 D203 0.18504 D204 0.05444 D205 0.05512 D206 0.05339 D207 -0.00475 D208 -0.02928 D209 0.02280 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.25038660 RMS(Int)= 0.00379781 Iteration 2 RMS(Cart)= 0.16933517 RMS(Int)= 0.00096655 Iteration 3 RMS(Cart)= 0.00346168 RMS(Int)= 0.00002065 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00002065 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05779 -0.00054 0.00000 -0.00056 -0.00056 2.05723 R2 2.03945 -0.00717 0.00000 0.00159 0.00159 2.04104 R3 2.05515 -0.00086 0.00000 -0.00102 -0.00102 2.05413 R4 2.04525 -0.00104 0.00000 -0.00095 -0.00095 2.04430 R5 2.04986 0.00012 0.00000 -0.00045 -0.00045 2.04941 R6 2.08651 0.00011 0.00000 0.00010 0.00010 2.08661 R7 2.09206 0.00008 0.00000 -0.00002 -0.00002 2.09204 R8 2.07619 0.00039 0.00000 0.00036 0.00036 2.07655 R9 2.07713 -0.00087 0.00000 -0.00115 -0.00115 2.07598 R10 2.07189 -0.00023 0.00000 0.00012 0.00012 2.07201 R11 2.07483 0.00084 0.00000 0.00001 0.00001 2.07484 R12 2.07254 -0.00041 0.00000 -0.00052 -0.00052 2.07202 R13 2.06783 0.00089 0.00000 0.00390 0.00390 2.07173 R14 2.07138 -0.00008 0.00000 -0.00032 -0.00032 2.07106 R15 2.07904 0.00020 0.00000 0.00042 0.00042 2.07946 R16 2.06781 -0.00079 0.00000 0.00014 0.00014 2.06796 R17 2.06772 -0.00034 0.00000 -0.00054 -0.00054 2.06718 R18 2.06571 -0.00009 0.00000 -0.00009 -0.00009 2.06562 R19 2.06251 0.00020 0.00000 -0.00018 -0.00018 2.06233 R20 1.90868 -0.00049 0.00000 -0.00062 -0.00062 1.90806 R21 1.90870 0.00123 0.00000 -0.00061 -0.00061 1.90809 R22 1.90990 -0.00085 0.00000 -0.00084 -0.00084 1.90906 R23 1.90653 -0.00085 0.00000 -0.00084 -0.00084 1.90570 R24 1.85223 -0.00041 0.00000 0.00024 0.00024 1.85246 R25 1.84628 -0.00023 0.00000 0.00001 0.00001 1.84630 R26 1.85029 -0.00221 0.00000 -0.00247 -0.00247 1.84783 R27 2.52835 0.00181 0.00000 0.00032 0.00032 2.52867 R28 2.53538 0.00059 0.00000 0.00035 0.00035 2.53573 R29 2.46862 -0.00699 0.00000 -0.00067 -0.00067 2.46796 R30 2.62455 -0.02914 0.00000 -0.00026 -0.00026 2.62429 R31 2.63834 -0.00811 0.00000 -0.00127 -0.00127 2.63706 R32 2.66671 -0.00199 0.00000 -0.00063 -0.00063 2.66608 R33 2.62238 -0.00667 0.00000 -0.00162 -0.00163 2.62075 R34 2.52485 0.00015 0.00000 0.00056 0.00056 2.52542 R35 2.62435 0.00240 0.00000 -0.00100 -0.00100 2.62336 R36 2.54391 0.00097 0.00000 0.00018 0.00018 2.54409 R37 2.56244 -0.00138 0.00000 -0.00025 -0.00025 2.56219 R38 2.52935 0.00039 0.00000 0.00013 0.00013 2.52948 R39 2.85350 0.00054 0.00000 0.00012 0.00012 2.85363 R40 2.65850 -0.00103 0.00000 -0.00083 -0.00083 2.65767 R41 2.55642 -0.00004 0.00000 -0.00022 -0.00022 2.55619 R42 2.60562 -0.00172 0.00000 -0.00019 -0.00019 2.60543 R43 2.80447 -0.00039 0.00000 -0.00048 -0.00048 2.80400 R44 2.87040 0.00006 0.00000 -0.00041 -0.00041 2.86999 R45 2.60129 0.00026 0.00000 -0.00083 -0.00083 2.60047 R46 2.32804 -0.00006 0.00000 -0.00021 -0.00021 2.32783 R47 2.93510 -0.02211 0.00000 -0.00402 -0.00403 2.93108 R48 2.92224 0.00217 0.00000 0.00098 0.00099 2.92323 R49 2.66579 -0.00443 0.00000 -0.00064 -0.00064 2.66515 R50 2.92896 0.02293 0.00000 0.00389 0.00390 2.93285 R51 2.90040 -0.00350 0.00000 -0.00107 -0.00108 2.89931 R52 2.66236 -0.00935 0.00000 0.00160 0.00160 2.66396 R53 2.90167 -0.00545 0.00000 -0.00171 -0.00173 2.89994 R54 2.70492 0.00103 0.00000 -0.00063 -0.00063 2.70428 R55 2.94360 -0.00979 0.00000 -0.00417 -0.00416 2.93944 R56 2.66196 -0.01269 0.00000 -0.00143 -0.00143 2.66053 R57 2.86998 0.03268 0.00000 -0.00029 -0.00029 2.86969 R58 2.70627 0.00989 0.00000 0.00148 0.00149 2.70776 R59 2.87108 -0.00346 0.00000 -0.00569 -0.00569 2.86539 R60 2.69240 0.00093 0.00000 -0.00125 -0.00125 2.69115 R61 2.71340 -0.02025 0.00000 -0.00237 -0.00237 2.71103 R62 2.68832 0.02849 0.00000 0.00343 0.00343 2.69175 R63 2.76770 -0.00088 0.00000 -0.00264 -0.00264 2.76506 R64 2.70399 -0.01248 0.00000 -0.00253 -0.00253 2.70147 R65 2.74185 0.02224 0.00000 0.00051 0.00051 2.74236 R66 2.75929 0.00431 0.00000 -0.00229 -0.00229 2.75701 R67 3.02955 -0.00065 0.00000 -0.00113 -0.00113 3.02842 R68 1.83843 -0.00059 0.00000 -0.00074 -0.00074 1.83769 R69 3.03847 -0.00139 0.00000 -0.00140 -0.00140 3.03707 R70 1.83977 -0.00127 0.00000 -0.00108 -0.00108 1.83869 R71 3.00837 -0.00035 0.00000 -0.00012 -0.00012 3.00825 R72 1.83874 -0.00079 0.00000 -0.00083 -0.00083 1.83791 R73 3.03474 -0.00060 0.00000 -0.00115 -0.00115 3.03359 R74 1.83872 -0.00118 0.00000 -0.00111 -0.00111 1.83761 R75 2.81193 0.00022 0.00000 -0.00008 -0.00008 2.81185 R76 2.78639 0.00080 0.00000 0.00243 0.00243 2.78882 R77 2.79210 -0.00044 0.00000 -0.00072 -0.00072 2.79138 R78 3.02373 0.00066 0.00000 -0.00099 -0.00099 3.02274 R79 3.00993 0.03655 0.00000 0.00105 0.00105 3.01098 R80 3.01211 0.02508 0.00000 -0.00181 -0.00181 3.01031 R81 3.07986 0.01948 0.00000 0.00036 0.00036 3.08022 R82 3.10811 0.02526 0.00000 -0.00223 -0.00223 3.10587 A1 2.02176 -0.00007 0.00000 0.00024 0.00024 2.02199 A2 2.01203 -0.00011 0.00000 0.00006 0.00006 2.01209 A3 2.24938 0.00018 0.00000 -0.00028 -0.00028 2.24909 A4 2.17867 0.00484 0.00000 -0.00194 -0.00194 2.17673 A5 2.11571 0.00035 0.00000 0.00547 0.00547 2.12118 A6 1.98879 -0.00523 0.00000 -0.00352 -0.00352 1.98527 A7 2.02256 0.00524 0.00000 0.00087 0.00087 2.02342 A8 1.94352 -0.00873 0.00000 -0.00113 -0.00113 1.94238 A9 2.31708 0.00350 0.00000 0.00028 0.00028 2.31736 A10 2.21755 -0.00143 0.00000 -0.00070 -0.00070 2.21685 A11 1.83163 -0.00259 0.00000 -0.00030 -0.00030 1.83134 A12 2.23393 0.00403 0.00000 0.00101 0.00101 2.23494 A13 2.07203 -0.00239 0.00000 0.00009 0.00009 2.07212 A14 2.13613 -0.00117 0.00000 -0.00091 -0.00091 2.13522 A15 2.07490 0.00355 0.00000 0.00080 0.00080 2.07569 A16 2.06268 0.00013 0.00000 -0.00007 -0.00007 2.06261 A17 2.06435 0.00017 0.00000 0.00011 0.00011 2.06446 A18 2.15602 -0.00030 0.00000 -0.00004 -0.00004 2.15598 A19 2.14166 0.00044 0.00000 0.00031 0.00031 2.14197 A20 2.00094 0.00006 0.00000 0.00032 0.00032 2.00125 A21 2.14028 -0.00050 0.00000 -0.00062 -0.00062 2.13965 A22 2.06914 0.00085 0.00000 0.00074 0.00074 2.06988 A23 2.04685 -0.00105 0.00000 -0.00060 -0.00060 2.04625 A24 2.16714 0.00020 0.00000 -0.00014 -0.00014 2.16700 A25 2.02377 0.00015 0.00000 -0.00008 -0.00008 2.02370 A26 2.12620 -0.00051 0.00000 -0.00036 -0.00036 2.12584 A27 2.13314 0.00036 0.00000 0.00044 0.00044 2.13359 A28 2.01806 -0.00024 0.00000 -0.00005 -0.00005 2.01801 A29 2.15945 0.00046 0.00000 0.00001 0.00001 2.15946 A30 2.10555 -0.00023 0.00000 0.00005 0.00005 2.10560 A31 1.82935 0.00010 0.00000 0.00025 0.00025 1.82961 A32 1.92044 -0.00036 0.00000 -0.00040 -0.00040 1.92004 A33 1.92720 0.00028 0.00000 0.00029 0.00029 1.92748 A34 1.92094 0.00016 0.00000 -0.00021 -0.00021 1.92073 A35 1.94514 -0.00032 0.00000 -0.00038 -0.00038 1.94476 A36 1.91913 0.00014 0.00000 0.00042 0.00042 1.91955 A37 1.93018 0.01064 0.00000 0.00257 0.00256 1.93274 A38 1.94809 -0.00941 0.00000 0.00218 0.00218 1.95026 A39 1.94434 0.00433 0.00000 -0.00111 -0.00111 1.94323 A40 1.77452 0.02415 0.00000 0.00110 0.00110 1.77562 A41 1.96953 -0.02440 0.00000 -0.00230 -0.00230 1.96724 A42 1.89057 -0.00471 0.00000 -0.00227 -0.00228 1.88829 A43 1.90959 -0.01079 0.00000 -0.00272 -0.00271 1.90688 A44 1.92339 0.00618 0.00000 0.00068 0.00067 1.92406 A45 1.90044 -0.00260 0.00000 -0.00332 -0.00333 1.89712 A46 1.78053 -0.00436 0.00000 -0.00325 -0.00327 1.77726 A47 1.97002 0.02025 0.00000 0.00312 0.00312 1.97314 A48 1.97697 -0.00884 0.00000 0.00542 0.00544 1.98241 A49 1.91233 0.01391 0.00000 0.00356 0.00356 1.91588 A50 1.91227 0.00761 0.00000 0.00142 0.00141 1.91368 A51 1.90284 -0.00428 0.00000 -0.00318 -0.00319 1.89965 A52 1.79039 -0.01221 0.00000 -0.00073 -0.00074 1.78965 A53 2.02772 -0.00450 0.00000 0.00250 0.00251 2.03022 A54 1.91402 0.00004 0.00000 -0.00338 -0.00337 1.91065 A55 1.93176 -0.00459 0.00000 -0.00221 -0.00221 1.92955 A56 1.93160 0.00053 0.00000 0.00124 0.00125 1.93285 A57 1.95531 -0.00051 0.00000 0.00230 0.00228 1.95760 A58 1.79593 0.00064 0.00000 0.00349 0.00351 1.79944 A59 1.93312 0.01964 0.00000 0.00555 0.00556 1.93868 A60 1.90984 -0.01574 0.00000 -0.01045 -0.01047 1.89937 A61 1.89246 0.00297 0.00000 -0.00170 -0.00174 1.89072 A62 1.92682 -0.02890 0.00000 -0.00733 -0.00735 1.91947 A63 1.92210 -0.00707 0.00000 -0.00167 -0.00166 1.92044 A64 1.97949 -0.01086 0.00000 -0.00418 -0.00423 1.97526 A65 1.87811 -0.01519 0.00000 0.00081 0.00081 1.87892 A66 1.86402 0.05969 0.00000 0.01445 0.01447 1.87848 A67 1.89194 -0.00348 0.00000 -0.00149 -0.00152 1.89042 A68 1.91344 0.00452 0.00000 0.00037 0.00033 1.91376 A69 1.91893 0.00692 0.00000 0.00319 0.00317 1.92210 A70 1.96388 0.02976 0.00000 0.01197 0.01200 1.97588 A71 1.81271 -0.00340 0.00000 0.00226 0.00229 1.81500 A72 1.95986 -0.03396 0.00000 -0.01586 -0.01587 1.94400 A73 1.92434 0.01008 0.00000 0.00024 0.00021 1.92455 A74 1.86842 -0.00813 0.00000 -0.00176 -0.00180 1.86662 A75 1.96273 -0.00910 0.00000 -0.00228 -0.00228 1.96045 A76 2.03087 -0.02362 0.00000 -0.01074 -0.01076 2.02011 A77 1.79782 0.00489 0.00000 0.00225 0.00228 1.80010 A78 1.88123 0.02626 0.00000 0.01261 0.01265 1.89388 A79 1.89062 -0.00211 0.00000 -0.00132 -0.00132 1.88930 A80 1.92461 0.00025 0.00000 0.00139 0.00139 1.92600 A81 1.90141 0.00170 0.00000 0.00069 0.00069 1.90209 A82 1.98987 0.00221 0.00000 -0.00007 -0.00007 1.98981 A83 1.87058 -0.00126 0.00000 -0.00156 -0.00156 1.86902 A84 1.88451 -0.00076 0.00000 0.00085 0.00085 1.88536 A85 1.91126 0.00463 0.00000 0.00020 0.00026 1.91153 A86 1.95491 -0.07616 0.00000 -0.01682 -0.01680 1.93811 A87 1.89485 -0.03078 0.00000 -0.01162 -0.01162 1.88323 A88 1.92269 0.05211 0.00000 0.01177 0.01168 1.93437 A89 1.90343 -0.00432 0.00000 0.00716 0.00698 1.91041 A90 1.87559 0.05530 0.00000 0.00968 0.00957 1.88516 A91 1.91177 0.00152 0.00000 0.00065 0.00065 1.91242 A92 1.92478 -0.04968 0.00000 -0.00559 -0.00562 1.91916 A93 1.88271 -0.01334 0.00000 0.00006 -0.00002 1.88268 A94 1.92410 0.04160 0.00000 0.00615 0.00618 1.93028 A95 1.87772 0.00262 0.00000 0.00933 0.00935 1.88707 A96 1.94163 0.01735 0.00000 -0.01029 -0.01032 1.93131 A97 1.93893 -0.00046 0.00000 0.00041 0.00041 1.93934 A98 2.06588 -0.00114 0.00000 -0.00037 -0.00037 2.06550 A99 1.81616 0.00941 0.00000 0.00297 0.00297 1.81914 A100 1.84456 0.00712 0.00000 0.00197 0.00197 1.84653 A101 2.23661 -0.00158 0.00000 0.00072 0.00071 2.23732 A102 2.19332 -0.00485 0.00000 -0.00173 -0.00174 2.19158 A103 2.04433 0.00098 0.00000 0.00088 0.00088 2.04521 A104 2.09680 0.00314 0.00000 0.00087 0.00087 2.09767 A105 2.08147 -0.00414 0.00000 -0.00140 -0.00140 2.08007 A106 2.07134 0.00002 0.00000 0.00073 0.00073 2.07206 A107 2.05505 0.00014 0.00000 0.00043 0.00043 2.05549 A108 2.08009 -0.00033 0.00000 -0.00104 -0.00104 2.07904 A109 2.05888 0.00015 0.00000 0.00045 0.00045 2.05933 A110 2.03463 -0.00006 0.00000 0.00010 0.00010 2.03474 A111 2.14050 -0.00029 0.00000 0.00015 0.00015 2.14065 A112 1.95127 0.00029 0.00000 0.00071 0.00071 1.95198 A113 1.94284 0.00028 0.00000 0.00010 0.00010 1.94294 A114 1.99456 -0.00009 0.00000 -0.00033 -0.00033 1.99424 A115 1.91369 -0.00013 0.00000 -0.00034 -0.00034 1.91335 A116 1.91610 -0.00995 0.00000 -0.00440 -0.00441 1.91168 A117 1.86287 0.01207 0.00000 0.00263 0.00261 1.86549 A118 1.86465 -0.00312 0.00000 0.00000 0.00000 1.86465 A119 1.89444 -0.00930 0.00000 0.00354 0.00354 1.89799 A120 1.85995 0.01831 0.00000 0.00280 0.00280 1.86275 A121 2.15446 0.00439 0.00000 0.00177 0.00177 2.15623 A122 2.08575 0.20871 0.00000 0.03264 0.03264 2.11840 A123 2.10215 0.17295 0.00000 0.00887 0.00887 2.11102 A124 2.25732 0.26360 0.00000 0.00665 0.00665 2.26397 A125 1.78751 0.00116 0.00000 0.00198 0.00198 1.78950 A126 2.02549 -0.00098 0.00000 -0.00129 -0.00129 2.02420 A127 1.78020 -0.00132 0.00000 -0.00128 -0.00128 1.77892 A128 2.01711 -0.00109 0.00000 -0.00140 -0.00140 2.01571 A129 1.79021 0.00038 0.00000 0.00053 0.00053 1.79074 A130 2.02664 0.00189 0.00000 0.00168 0.00168 2.02832 A131 2.00590 -0.01086 0.00000 -0.00295 -0.00300 2.00290 A132 1.79819 -0.01443 0.00000 -0.00179 -0.00186 1.79633 A133 1.80607 0.01301 0.00000 0.00388 0.00379 1.80986 A134 2.02336 0.07606 0.00000 0.02121 0.02123 2.04459 A135 1.97869 0.05357 0.00000 0.00766 0.00774 1.98643 A136 1.82648 -0.13792 0.00000 -0.03257 -0.03255 1.79394 A137 2.03975 0.00453 0.00000 -0.00113 -0.00112 2.03863 A138 1.80040 -0.10527 0.00000 -0.00920 -0.00920 1.79120 A139 1.71434 -0.06008 0.00000 0.00119 0.00118 1.71552 A140 2.04137 0.02810 0.00000 0.01012 0.01012 2.05149 A141 1.98998 -0.02071 0.00000 -0.00066 -0.00066 1.98931 A142 1.83739 0.14759 0.00000 -0.00243 -0.00244 1.83495 D1 3.13780 0.00064 0.00000 0.00185 0.00185 3.13965 D2 0.00340 -0.00015 0.00000 -0.00028 -0.00028 0.00312 D3 -3.13814 -0.00010 0.00000 -0.00122 -0.00122 -3.13936 D4 -0.00371 0.00070 0.00000 0.00090 0.00090 -0.00281 D5 -3.13580 -0.00404 0.00000 0.00197 0.00197 -3.13384 D6 0.01178 0.00224 0.00000 0.00121 0.00121 0.01299 D7 3.13230 0.00454 0.00000 -0.00145 -0.00145 3.13085 D8 0.12719 -0.00066 0.00000 -0.00884 -0.00885 0.11833 D9 -0.01505 -0.00147 0.00000 -0.00075 -0.00075 -0.01579 D10 -3.02016 -0.00667 0.00000 -0.00814 -0.00815 -3.02831 D11 -0.01031 0.00129 0.00000 0.00120 0.00120 -0.00911 D12 -3.13964 0.00057 0.00000 -0.00029 -0.00029 -3.13993 D13 3.12461 0.00207 0.00000 0.00230 0.00230 3.12691 D14 -0.00472 0.00135 0.00000 0.00081 0.00081 -0.00391 D15 0.00930 -0.00064 0.00000 -0.00047 -0.00047 0.00883 D16 -3.11444 -0.00060 0.00000 0.00087 0.00087 -3.11358 D17 -3.12382 -0.00156 0.00000 -0.00187 -0.00187 -3.12569 D18 0.03562 -0.00153 0.00000 -0.00053 -0.00053 0.03509 D19 -0.00406 -0.00215 0.00000 -0.00125 -0.00125 -0.00531 D20 3.12935 -0.00121 0.00000 0.00010 0.00010 3.12945 D21 0.00409 -0.00091 0.00000 -0.00082 -0.00082 0.00327 D22 3.13065 -0.00009 0.00000 0.00099 0.00099 3.13165 D23 0.01109 0.00009 0.00000 -0.00005 -0.00005 0.01104 D24 3.02059 0.00542 0.00000 0.00735 0.00734 3.02794 D25 -3.11809 -0.00058 0.00000 -0.00154 -0.00154 -3.11963 D26 -0.10858 0.00475 0.00000 0.00585 0.00585 -0.10273 D27 -0.00327 -0.00020 0.00000 -0.00043 -0.00043 -0.00370 D28 3.12111 -0.00028 0.00000 -0.00174 -0.00174 3.11937 D29 -2.95441 -0.00011 0.00000 -0.00061 -0.00061 -2.95502 D30 -0.22856 -0.00054 0.00000 -0.00012 -0.00012 -0.22868 D31 0.20506 -0.00002 0.00000 0.00074 0.00074 0.20580 D32 2.93091 -0.00044 0.00000 0.00123 0.00123 2.93214 D33 -0.00364 0.00024 0.00000 0.00025 0.00025 -0.00339 D34 -3.11719 0.00005 0.00000 0.00015 0.00015 -3.11704 D35 3.11957 0.00041 0.00000 0.00030 0.00030 3.11987 D36 0.00602 0.00022 0.00000 0.00021 0.00021 0.00622 D37 -0.92894 0.00026 0.00000 -0.00031 -0.00031 -0.92925 D38 1.07849 0.00026 0.00000 -0.00035 -0.00035 1.07814 D39 -3.05540 0.00006 0.00000 -0.00069 -0.00069 -3.05609 D40 2.23106 0.00010 0.00000 -0.00036 -0.00036 2.23069 D41 -2.04470 0.00009 0.00000 -0.00040 -0.00040 -2.04511 D42 0.10459 -0.00011 0.00000 -0.00074 -0.00074 0.10385 D43 3.03331 -0.00033 0.00000 0.00036 0.00036 3.03367 D44 0.26114 0.00061 0.00000 -0.00036 -0.00036 0.26078 D45 -0.13424 -0.00015 0.00000 0.00045 0.00045 -0.13379 D46 -2.90641 0.00080 0.00000 -0.00027 -0.00027 -2.90668 D47 -0.02308 0.00035 0.00000 -0.00070 -0.00070 -0.02378 D48 3.10607 0.00050 0.00000 -0.00051 -0.00052 3.10556 D49 3.13076 0.00015 0.00000 -0.00024 -0.00024 3.13052 D50 -0.02327 0.00031 0.00000 -0.00005 -0.00005 -0.02332 D51 -2.98620 -0.00028 0.00000 -0.00004 -0.00004 -2.98624 D52 -0.21066 0.00037 0.00000 0.00116 0.00116 -0.20950 D53 0.14328 -0.00008 0.00000 -0.00049 -0.00049 0.14279 D54 2.91883 0.00057 0.00000 0.00071 0.00071 2.91954 D55 3.13675 0.00018 0.00000 0.00066 0.00066 3.13741 D56 0.01217 0.00035 0.00000 0.00030 0.00030 0.01247 D57 0.00765 0.00003 0.00000 0.00048 0.00048 0.00813 D58 -3.11692 0.00021 0.00000 0.00012 0.00012 -3.11681 D59 -2.21869 0.00002 0.00000 0.00071 0.00071 -2.21798 D60 2.03878 -0.00007 0.00000 0.00045 0.00045 2.03923 D61 -0.09625 -0.00015 0.00000 0.00068 0.00068 -0.09557 D62 0.90968 0.00018 0.00000 0.00091 0.00091 0.91059 D63 -1.11604 0.00009 0.00000 0.00064 0.00064 -1.11539 D64 3.03212 0.00001 0.00000 0.00088 0.00088 3.03300 D65 3.02692 -0.00013 0.00000 0.00066 0.00066 3.02757 D66 0.22425 0.00048 0.00000 -0.00180 -0.00180 0.22246 D67 -0.13112 -0.00029 0.00000 0.00100 0.00100 -0.13012 D68 -2.93379 0.00032 0.00000 -0.00145 -0.00145 -2.93524 D69 -0.56554 -0.00484 0.00000 -0.00171 -0.00171 -0.56725 D70 -2.59582 -0.01326 0.00000 -0.00447 -0.00447 -2.60028 D71 1.59995 -0.00245 0.00000 -0.00113 -0.00113 1.59882 D72 1.50531 0.00204 0.00000 0.00254 0.00254 1.50785 D73 -0.52496 -0.00639 0.00000 -0.00023 -0.00022 -0.52518 D74 -2.61238 0.00443 0.00000 0.00311 0.00312 -2.60926 D75 -2.75665 -0.00033 0.00000 -0.00049 -0.00050 -2.75714 D76 1.49626 -0.00875 0.00000 -0.00326 -0.00325 1.49301 D77 -0.59116 0.00206 0.00000 0.00008 0.00009 -0.59107 D78 -1.95135 0.00427 0.00000 0.00140 0.00140 -1.94995 D79 0.19546 -0.03801 0.00000 -0.01210 -0.01209 0.18337 D80 2.25318 0.01952 0.00000 0.00387 0.00387 2.25705 D81 2.27383 -0.01740 0.00000 -0.00317 -0.00316 2.27067 D82 -1.86254 -0.05968 0.00000 -0.01667 -0.01666 -1.87920 D83 0.19517 -0.00215 0.00000 -0.00070 -0.00070 0.19448 D84 0.19549 0.00034 0.00000 -0.00015 -0.00014 0.19534 D85 2.34230 -0.04195 0.00000 -0.01364 -0.01364 2.32866 D86 -1.88317 0.01559 0.00000 0.00232 0.00232 -1.88084 D87 -0.82386 -0.00332 0.00000 0.00132 0.00133 -0.82254 D88 1.35958 -0.00463 0.00000 0.00209 0.00208 1.36166 D89 -2.97297 0.00891 0.00000 0.00087 0.00087 -2.97209 D90 0.41307 0.00068 0.00000 0.00164 0.00164 0.41471 D91 -1.65106 0.00183 0.00000 -0.00071 -0.00072 -1.65178 D92 2.59267 0.01092 0.00000 0.00703 0.00702 2.59969 D93 2.44992 0.00105 0.00000 -0.00035 -0.00035 2.44957 D94 0.38579 0.00220 0.00000 -0.00270 -0.00271 0.38308 D95 -1.65367 0.01129 0.00000 0.00504 0.00503 -1.64864 D96 -1.70595 -0.00192 0.00000 0.00572 0.00572 -1.70023 D97 2.51310 -0.00077 0.00000 0.00337 0.00336 2.51646 D98 0.47364 0.00832 0.00000 0.01111 0.01110 0.48475 D99 -2.89798 -0.00090 0.00000 0.00465 0.00464 -2.89334 D100 -0.77886 0.02153 0.00000 0.01179 0.01178 -0.76709 D101 1.34497 -0.00557 0.00000 0.00054 0.00054 1.34551 D102 1.35836 0.01112 0.00000 0.00915 0.00914 1.36751 D103 -2.80571 0.03355 0.00000 0.01629 0.01628 -2.78943 D104 -0.68187 0.00644 0.00000 0.00504 0.00505 -0.67683 D105 -0.76416 -0.00594 0.00000 0.00467 0.00466 -0.75950 D106 1.35495 0.01649 0.00000 0.01181 0.01181 1.36676 D107 -2.80440 -0.01062 0.00000 0.00056 0.00057 -2.80383 D108 2.38855 0.00069 0.00000 0.00241 0.00241 2.39095 D109 -1.77044 -0.00145 0.00000 -0.00133 -0.00133 -1.77177 D110 0.24200 0.00073 0.00000 0.00026 0.00026 0.24227 D111 2.84113 -0.00180 0.00000 -0.00114 -0.00113 2.84000 D112 0.70969 0.01852 0.00000 0.00905 0.00905 0.71873 D113 -1.34404 -0.00484 0.00000 -0.00242 -0.00242 -1.34646 D114 -1.41174 0.01114 0.00000 0.00316 0.00316 -1.40858 D115 2.74001 0.03146 0.00000 0.01335 0.01334 2.75335 D116 0.68628 0.00810 0.00000 0.00188 0.00187 0.68815 D117 0.75321 -0.00125 0.00000 0.00396 0.00397 0.75717 D118 -1.37823 0.01908 0.00000 0.01415 0.01414 -1.36409 D119 2.85122 -0.00429 0.00000 0.00268 0.00268 2.85390 D120 1.25785 0.00020 0.00000 0.00156 0.00155 1.25940 D121 -0.91252 -0.01156 0.00000 -0.00247 -0.00247 -0.91499 D122 -2.93164 0.00691 0.00000 -0.00069 -0.00069 -2.93233 D123 2.19402 -0.00083 0.00000 0.00068 0.00068 2.19470 D124 0.04433 -0.00109 0.00000 -0.00008 -0.00008 0.04426 D125 -2.04004 -0.00061 0.00000 -0.00002 -0.00003 -2.04007 D126 -2.02492 -0.00557 0.00000 0.00062 0.00062 -2.02430 D127 2.10858 -0.00583 0.00000 -0.00014 -0.00014 2.10844 D128 0.02420 -0.00535 0.00000 -0.00009 -0.00009 0.02412 D129 0.03102 0.01035 0.00000 0.00417 0.00416 0.03518 D130 -2.11867 0.01009 0.00000 0.00341 0.00340 -2.11527 D131 2.08014 0.01057 0.00000 0.00346 0.00345 2.08360 D132 1.41737 0.00298 0.00000 0.00477 0.00478 1.42215 D133 -0.74882 -0.00530 0.00000 0.00183 0.00181 -0.74701 D134 -2.71680 -0.00791 0.00000 0.00048 0.00049 -2.71632 D135 0.97342 -0.01476 0.00000 -0.00333 -0.00329 0.97013 D136 3.10529 -0.02431 0.00000 -0.00631 -0.00635 3.09894 D137 -1.10625 0.03233 0.00000 0.01461 0.01468 -1.09157 D138 -1.15435 0.01049 0.00000 0.00728 0.00729 -1.14706 D139 0.97752 0.00095 0.00000 0.00430 0.00423 0.98175 D140 3.04917 0.05758 0.00000 0.02522 0.02525 3.07442 D141 3.06296 -0.00361 0.00000 -0.00077 -0.00077 3.06219 D142 -1.08835 -0.01316 0.00000 -0.00375 -0.00382 -1.09217 D143 0.98329 0.04348 0.00000 0.01717 0.01720 1.00049 D144 -1.81250 0.01745 0.00000 0.00333 0.00335 -1.80916 D145 0.24710 0.00823 0.00000 0.00083 0.00081 0.24791 D146 2.37809 0.02056 0.00000 0.00446 0.00448 2.38257 D147 -2.55209 0.01540 0.00000 0.00585 0.00582 -2.54627 D148 1.61782 0.01876 0.00000 0.00467 0.00466 1.62248 D149 -0.46379 -0.02277 0.00000 -0.00441 -0.00439 -0.46818 D150 1.62428 -0.00300 0.00000 -0.00043 -0.00049 1.62379 D151 -0.48899 0.00036 0.00000 -0.00161 -0.00165 -0.49064 D152 -2.57061 -0.04117 0.00000 -0.01069 -0.01070 -2.58131 D153 -0.41360 0.00423 0.00000 -0.00066 -0.00064 -0.41424 D154 -2.52687 0.00759 0.00000 -0.00184 -0.00180 -2.52867 D155 1.67470 -0.03393 0.00000 -0.01092 -0.01085 1.66385 D156 -1.29424 0.00019 0.00000 -0.00353 -0.00354 -1.29777 D157 0.72705 -0.00249 0.00000 -0.00264 -0.00265 0.72440 D158 2.85356 0.01286 0.00000 0.00464 0.00464 2.85820 D159 -3.13100 0.01273 0.00000 0.00653 0.00652 -3.12448 D160 0.17253 0.00565 0.00000 -0.00255 -0.00256 0.16997 D161 -0.97044 0.00294 0.00000 -0.00209 -0.00206 -0.97250 D162 2.33309 -0.00414 0.00000 -0.01118 -0.01114 2.32195 D163 1.03687 0.01357 0.00000 0.00325 0.00322 1.04010 D164 -1.94278 0.00649 0.00000 -0.00584 -0.00586 -1.94864 D165 1.48316 -0.00298 0.00000 -0.00077 -0.00078 1.48237 D166 -0.58826 -0.01342 0.00000 -0.00129 -0.00128 -0.58954 D167 -2.74465 -0.00154 0.00000 0.00377 0.00374 -2.74091 D168 1.57356 0.00104 0.00000 -0.00019 -0.00019 1.57337 D169 -1.19082 0.00089 0.00000 -0.00141 -0.00141 -1.19223 D170 -2.57853 0.00005 0.00000 -0.00091 -0.00091 -2.57944 D171 0.94028 -0.00010 0.00000 -0.00213 -0.00213 0.93815 D172 -0.50205 -0.00070 0.00000 -0.00233 -0.00234 -0.50439 D173 3.01676 -0.00085 0.00000 -0.00356 -0.00356 3.01320 D174 1.57336 0.00287 0.00000 0.00040 0.00041 1.57376 D175 -0.46869 0.00516 0.00000 0.00244 0.00245 -0.46624 D176 -2.61952 0.00370 0.00000 0.00296 0.00296 -2.61656 D177 2.13039 -0.06955 0.00000 -0.02991 -0.02992 2.10046 D178 0.04895 -0.05465 0.00000 -0.02750 -0.02745 0.02150 D179 -2.03505 -0.14626 0.00000 -0.05110 -0.05113 -2.08618 D180 -1.94212 0.05039 0.00000 0.02656 0.02655 -1.91556 D181 0.11885 0.04650 0.00000 0.03234 0.03235 0.15121 D182 2.22793 0.10978 0.00000 0.03971 0.03969 2.26762 D183 2.94269 -0.00052 0.00000 -0.00062 -0.00062 2.94207 D184 0.72889 0.00061 0.00000 0.00046 0.00046 0.72935 D185 -1.49148 -0.00016 0.00000 0.00013 0.00012 -1.49136 D186 -1.68528 0.00019 0.00000 -0.00037 -0.00037 -1.68565 D187 0.53390 -0.00087 0.00000 -0.00139 -0.00139 0.53251 D188 2.75663 0.00114 0.00000 0.00027 0.00026 2.75690 D189 3.13348 0.00295 0.00000 0.00473 0.00471 3.13819 D190 0.91605 -0.07616 0.00000 -0.01908 -0.01907 0.89698 D191 -0.98302 0.07317 0.00000 0.01538 0.01539 -0.96763 D192 0.05699 0.00524 0.00000 0.00251 0.00252 0.05951 D193 -2.20881 0.05436 0.00000 -0.00232 -0.00233 -2.21114 D194 2.19139 -0.05938 0.00000 0.00198 0.00197 2.19336 D195 3.10978 0.00014 0.00000 -0.00119 -0.00119 3.10859 D196 -1.32649 0.00110 0.00000 0.00070 0.00070 -1.32580 D197 0.89015 0.00122 0.00000 0.00040 0.00040 0.89055 D198 2.81979 0.00593 0.00000 0.01862 0.01860 2.83838 D199 0.61349 -0.01806 0.00000 0.01009 0.00998 0.62347 D200 -1.57973 -0.03022 0.00000 0.01152 0.01166 -1.56807 D201 2.49978 -0.01945 0.00000 0.01974 0.01972 2.51950 D202 0.23497 0.04420 0.00000 0.02177 0.02178 0.25675 D203 -1.99478 -0.07492 0.00000 0.01725 0.01725 -1.97753 D204 -2.24385 0.03088 0.00000 0.01209 0.01210 -2.23174 D205 -0.05950 0.05845 0.00000 0.01571 0.01571 -0.04379 D206 2.16147 0.08811 0.00000 0.02357 0.02356 2.18503 D207 2.79581 0.08472 0.00000 0.02813 0.02813 2.82394 D208 -1.31695 0.04183 0.00000 0.02722 0.02723 -1.28973 D209 0.94346 0.18222 0.00000 0.03806 0.03806 0.98152 Item Value Threshold Converged? Maximum Force 0.263598 0.002500 NO RMS Force 0.030437 0.001667 NO Maximum Displacement 1.448795 0.010000 NO RMS Displacement 0.417904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.783297 -5.247328 -3.287786 2 1 0 -1.352179 -0.840785 0.728948 3 1 0 8.728534 1.610660 0.804779 4 1 0 6.354468 1.971850 0.388670 5 1 0 5.588721 -2.147165 0.243835 6 1 0 9.506800 -0.770642 0.255085 7 1 0 9.077708 -0.712750 1.953038 8 1 0 -4.998345 1.728911 0.997851 9 1 0 2.647656 0.568150 2.189800 10 1 0 -3.586274 -0.162040 1.319617 11 1 0 3.769131 -1.299184 1.338182 12 1 0 -4.745645 1.689079 -1.853560 13 1 0 2.258353 1.545166 -0.677488 14 1 0 -4.595817 -1.343127 -1.316318 15 1 0 4.467507 0.026044 -1.190762 16 1 0 -3.770094 3.497125 -0.467509 17 1 0 -2.588835 2.350199 0.227765 18 1 0 3.148958 3.345776 1.545527 19 1 0 1.457645 2.778989 1.603517 20 1 0 0.356780 -6.196453 -1.854728 21 1 0 0.843093 -4.903361 -0.801034 22 1 0 9.429168 -4.440477 1.005371 23 1 0 9.887370 -2.792330 1.265162 24 1 0 -6.930416 0.742159 0.450137 25 1 0 0.631123 0.497986 0.296480 26 1 0 1.829719 -1.623012 -0.140810 27 6 0 -3.108891 -4.733728 -2.604762 28 6 0 -1.553486 -1.699580 0.105647 29 6 0 -1.403515 -3.542088 -0.944104 30 6 0 -2.656650 -3.028605 -1.280761 31 6 0 -1.062876 -4.776203 -1.536866 32 6 0 8.063361 0.753450 0.739155 33 6 0 6.764105 0.977781 0.508275 34 6 0 6.297422 -1.352245 0.448748 35 6 0 7.587860 -1.680774 0.686613 36 6 0 7.901848 -3.130915 0.672609 37 6 0 8.649875 -0.624097 0.935846 38 6 0 -5.031351 1.002905 0.173640 39 6 0 2.396433 0.399259 1.133769 40 6 0 -4.396095 -0.345231 0.603479 41 6 0 3.360561 -0.663201 0.541876 42 6 0 -4.113237 1.423967 -0.997981 43 6 0 2.745044 1.639339 0.300345 44 6 0 -3.810791 -0.872632 -0.713413 45 6 0 4.482114 0.199486 -0.104213 46 6 0 -3.196183 2.583737 -0.651559 47 6 0 2.322374 2.938956 0.957241 48 7 0 -3.554684 -3.574790 -2.106086 49 7 0 -1.942666 -5.356264 -2.374698 50 7 0 -0.731032 -2.698226 -0.072899 51 7 0 -2.751241 -1.831227 -0.584704 52 7 0 5.817573 -0.059788 0.434580 53 7 0 0.108192 -5.407604 -1.275578 54 7 0 9.217404 -3.457281 0.910253 55 8 0 -7.054049 -2.418614 2.517151 56 8 0 -5.309097 -1.015468 3.637458 57 8 0 -0.274183 2.584963 -3.179455 58 8 0 0.982571 6.180831 -0.512232 59 8 0 7.067698 -4.009222 0.448592 60 8 0 -7.153571 0.183654 2.217805 61 8 0 -0.216422 1.656842 -0.768026 62 8 0 -0.142969 4.686071 1.330714 63 8 0 -3.286845 0.300820 -1.327781 64 8 0 4.159666 1.568330 0.152538 65 8 0 -6.341704 0.852752 -0.325840 66 8 0 1.040449 0.023857 1.046291 67 8 0 2.728008 -1.415142 -0.466403 68 8 0 -5.287722 -1.320095 1.153508 69 8 0 -2.327633 2.824248 -1.788986 70 8 0 1.959119 3.930236 -0.049699 71 8 0 -0.300758 4.215574 -1.240326 72 15 0 -6.289228 -1.018700 2.363778 73 15 0 -0.743750 2.704999 -1.663131 74 15 0 0.584329 4.729261 0.045763 75 1 0 -7.812517 -2.484671 1.912131 76 1 0 -5.695372 -0.519144 4.379866 77 1 0 -0.628215 3.277431 -3.763456 78 1 0 0.721211 6.861211 0.131492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0667869 0.0309023 0.0241648 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7462.1283394277 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62621870 A.U. after 13 cycles Convg = 0.6194D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020097985 RMS 0.002198091 Step number 33 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.15D-01 RLast= 1.55D-01 DXMaxT set to 3.47D-01 Eigenvalues --- -0.14067 0.00264 0.00363 0.00433 0.00520 Eigenvalues --- 0.00657 0.00737 0.00859 0.01104 0.01327 Eigenvalues --- 0.01481 0.01520 0.01752 0.01840 0.01969 Eigenvalues --- 0.01985 0.02064 0.02106 0.02184 0.02229 Eigenvalues --- 0.02264 0.02283 0.02322 0.02330 0.02384 Eigenvalues --- 0.02470 0.02571 0.02598 0.02718 0.02750 Eigenvalues --- 0.02857 0.02874 0.02889 0.03018 0.03198 Eigenvalues --- 0.03350 0.03425 0.03559 0.03685 0.03816 Eigenvalues --- 0.03892 0.03967 0.04380 0.04489 0.04575 Eigenvalues --- 0.04828 0.04870 0.04907 0.05024 0.05082 Eigenvalues --- 0.05114 0.05173 0.05325 0.05460 0.05496 Eigenvalues --- 0.05518 0.05520 0.05552 0.05601 0.05629 Eigenvalues --- 0.05666 0.05718 0.05850 0.05990 0.06059 Eigenvalues --- 0.06190 0.06460 0.06702 0.06856 0.07127 Eigenvalues --- 0.07451 0.07641 0.07809 0.08303 0.08534 Eigenvalues --- 0.08745 0.09931 0.10090 0.10424 0.10816 Eigenvalues --- 0.11105 0.11665 0.12019 0.12922 0.13750 Eigenvalues --- 0.14003 0.14192 0.14327 0.14376 0.14594 Eigenvalues --- 0.15014 0.15228 0.15436 0.15741 0.15865 Eigenvalues --- 0.15927 0.15984 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16012 0.16029 Eigenvalues --- 0.16052 0.16063 0.16261 0.16346 0.16765 Eigenvalues --- 0.16866 0.17431 0.18099 0.18389 0.18968 Eigenvalues --- 0.19257 0.19868 0.20239 0.20397 0.21173 Eigenvalues --- 0.21517 0.21640 0.21908 0.21984 0.22147 Eigenvalues --- 0.22534 0.22813 0.22953 0.23149 0.23358 Eigenvalues --- 0.23533 0.23592 0.23852 0.24345 0.24582 Eigenvalues --- 0.24913 0.24982 0.24997 0.25005 0.25017 Eigenvalues --- 0.25159 0.25405 0.25588 0.25877 0.27321 Eigenvalues --- 0.27743 0.27875 0.28212 0.28625 0.28836 Eigenvalues --- 0.33293 0.33783 0.33927 0.34064 0.34093 Eigenvalues --- 0.34095 0.34208 0.34237 0.34286 0.34324 Eigenvalues --- 0.34348 0.34377 0.34457 0.34484 0.34630 Eigenvalues --- 0.35746 0.36922 0.37127 0.38072 0.38274 Eigenvalues --- 0.39238 0.39784 0.40047 0.40415 0.40778 Eigenvalues --- 0.41614 0.42439 0.43236 0.44012 0.44274 Eigenvalues --- 0.44706 0.48335 0.48450 0.48639 0.49179 Eigenvalues --- 0.49534 0.50231 0.50559 0.50944 0.51294 Eigenvalues --- 0.51518 0.51689 0.51847 0.53047 0.53314 Eigenvalues --- 0.53710 0.54845 0.55406 0.55491 0.56528 Eigenvalues --- 0.57457 0.58208 0.60689 0.60847 0.61118 Eigenvalues --- 0.61153 0.61945 0.64544 0.65126 0.70148 Eigenvalues --- 0.71497 0.76707 0.76812 0.76944 0.78411 Eigenvalues --- 0.85860 0.91503 0.93976 0.94604 0.95474 Eigenvalues --- 0.98186 0.99240 0.99394 0.99760 1.00280 Eigenvalues --- 1.00508 1.01058 6.580291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.140670 Eigenvector: 1 R1 -0.00720 R2 -0.00530 R3 -0.00876 R4 -0.01140 R5 0.00173 R6 0.00182 R7 -0.00053 R8 0.01041 R9 -0.01184 R10 0.00180 R11 0.00924 R12 -0.00480 R13 0.00379 R14 0.00191 R15 0.00394 R16 -0.00352 R17 0.00141 R18 -0.00195 R19 -0.00131 R20 -0.00500 R21 -0.00653 R22 -0.00921 R23 -0.01032 R24 0.00274 R25 -0.01345 R26 -0.00553 R27 -0.00171 R28 -0.00060 R29 0.01483 R30 -0.00481 R31 0.00512 R32 -0.00072 R33 -0.00549 R34 0.00677 R35 -0.01296 R36 -0.00044 R37 -0.00094 R38 0.00196 R39 0.00112 R40 -0.00190 R41 -0.00777 R42 -0.00255 R43 0.00278 R44 0.00111 R45 -0.00338 R46 -0.00377 R47 0.01577 R48 0.00691 R49 -0.02752 R50 -0.02116 R51 -0.03106 R52 -0.02811 R53 0.01240 R54 0.00327 R55 -0.00603 R56 0.02910 R57 0.01812 R58 0.00943 R59 -0.03682 R60 -0.00087 R61 0.01722 R62 0.00562 R63 -0.01007 R64 0.00821 R65 -0.00146 R66 0.00280 R67 -0.00549 R68 -0.00285 R69 -0.00733 R70 -0.00855 R71 0.00386 R72 -0.00261 R73 -0.00251 R74 -0.00594 R75 0.00260 R76 0.01294 R77 -0.00093 R78 0.00780 R79 0.00768 R80 -0.00777 R81 0.02316 R82 0.01683 A1 0.00127 A2 -0.00004 A3 -0.00099 A4 0.00416 A5 -0.00002 A6 -0.00395 A7 0.00307 A8 -0.00156 A9 -0.00178 A10 -0.00907 A11 0.00263 A12 0.00673 A13 0.00147 A14 0.00157 A15 -0.00278 A16 0.00322 A17 0.00477 A18 -0.00789 A19 0.00011 A20 0.00690 A21 -0.00684 A22 0.02175 A23 -0.01537 A24 -0.00612 A25 0.00994 A26 -0.00433 A27 -0.00547 A28 0.00762 A29 -0.00929 A30 0.00158 A31 0.00342 A32 -0.00827 A33 0.00009 A34 0.00353 A35 -0.00903 A36 0.00970 A37 -0.00238 A38 -0.01510 A39 0.00464 A40 0.00811 A41 0.01770 A42 -0.01362 A43 0.02445 A44 0.03531 A45 -0.04448 A46 -0.02133 A47 0.02075 A48 -0.00925 A49 0.02817 A50 0.02123 A51 0.00418 A52 -0.00917 A53 -0.03891 A54 -0.00318 A55 -0.00423 A56 -0.00614 A57 0.00734 A58 -0.00773 A59 0.01282 A60 -0.00338 A61 -0.00518 A62 0.02216 A63 -0.00778 A64 -0.02669 A65 -0.02082 A66 0.03750 A67 -0.04130 A68 -0.03402 A69 0.00335 A70 0.00301 A71 0.02240 A72 0.04750 A73 -0.00429 A74 -0.01864 A75 0.01774 A76 0.03404 A77 -0.01260 A78 -0.01437 A79 -0.02292 A80 0.01014 A81 -0.00696 A82 -0.03063 A83 0.01802 A84 0.03332 A85 -0.00337 A86 -0.00447 A87 -0.01233 A88 -0.01092 A89 0.00449 A90 0.02708 A91 -0.00097 A92 0.05108 A93 0.01907 A94 -0.05138 A95 0.00372 A96 -0.02056 A97 0.00573 A98 0.00002 A99 -0.00122 A100 0.00435 A101 -0.01260 A102 0.00961 A103 0.01332 A104 0.02936 A105 -0.04784 A106 -0.00521 A107 -0.00475 A108 -0.00358 A109 0.00781 A110 0.00659 A111 0.00543 A112 0.00787 A113 0.00770 A114 -0.00300 A115 -0.00823 A116 0.02159 A117 -0.04085 A118 -0.00773 A119 -0.03285 A120 0.03570 A121 -0.00309 A122 -0.04497 A123 -0.07927 A124 0.05998 A125 0.01959 A126 -0.00608 A127 -0.01644 A128 -0.01555 A129 0.00889 A130 0.01176 A131 -0.01714 A132 0.00902 A133 -0.00329 A134 -0.01014 A135 0.04028 A136 -0.02083 A137 -0.00531 A138 -0.03142 A139 -0.00795 A140 0.02589 A141 -0.02673 A142 0.04396 D1 0.02906 D2 -0.03124 D3 -0.02679 D4 0.03322 D5 -0.00163 D6 -0.04185 D7 -0.02576 D8 -0.03806 D9 0.01305 D10 0.00075 D11 0.02105 D12 -0.00612 D13 -0.02158 D14 -0.04875 D15 -0.01910 D16 -0.03498 D17 0.03501 D18 0.01913 D19 0.05591 D20 0.00370 D21 0.00223 D22 0.03551 D23 0.02192 D24 0.03170 D25 -0.00549 D26 0.00428 D27 -0.00426 D28 0.01112 D29 0.02949 D30 -0.00657 D31 0.01354 D32 -0.02252 D33 0.00243 D34 -0.00563 D35 0.00895 D36 0.00089 D37 0.01763 D38 0.01904 D39 0.01657 D40 0.01112 D41 0.01253 D42 0.01006 D43 -0.01835 D44 0.00715 D45 -0.01096 D46 0.01454 D47 0.01669 D48 0.03014 D49 -0.00850 D50 0.00495 D51 -0.01700 D52 -0.02548 D53 0.00812 D54 -0.00036 D55 0.00342 D56 0.00933 D57 -0.01010 D58 -0.00419 D59 -0.00910 D60 -0.00789 D61 -0.01298 D62 0.00531 D63 0.00652 D64 0.00143 D65 0.03095 D66 -0.03717 D67 0.02512 D68 -0.04300 D69 0.01519 D70 -0.01647 D71 0.01461 D72 0.00107 D73 -0.03059 D74 0.00049 D75 -0.00261 D76 -0.03427 D77 -0.00319 D78 0.00282 D79 0.00968 D80 0.02644 D81 0.00781 D82 0.01467 D83 0.03143 D84 -0.01052 D85 -0.00366 D86 0.01310 D87 -0.05381 D88 -0.03965 D89 -0.02861 D90 0.01709 D91 0.03049 D92 0.03285 D93 0.05661 D94 0.07001 D95 0.07238 D96 0.04263 D97 0.05603 D98 0.05840 D99 -0.03908 D100 -0.10965 D101 -0.03554 D102 -0.07064 D103 -0.14121 D104 -0.06710 D105 -0.07716 D106 -0.14773 D107 -0.07362 D108 -0.19594 D109 -0.18266 D110 -0.20213 D111 -0.03680 D112 -0.03346 D113 -0.02519 D114 -0.00017 D115 0.00317 D116 0.01144 D117 -0.05285 D118 -0.04951 D119 -0.04124 D120 -0.01055 D121 -0.02260 D122 0.01590 D123 -0.04259 D124 -0.01754 D125 -0.05304 D126 -0.05470 D127 -0.02965 D128 -0.06515 D129 -0.04544 D130 -0.02039 D131 -0.05589 D132 0.05732 D133 0.04772 D134 0.05204 D135 0.07736 D136 0.06244 D137 0.07839 D138 0.08632 D139 0.07140 D140 0.08735 D141 0.10326 D142 0.08834 D143 0.10429 D144 0.00397 D145 -0.01863 D146 -0.04096 D147 0.11016 D148 0.11120 D149 0.15326 D150 0.18537 D151 0.18641 D152 0.22847 D153 0.12275 D154 0.12380 D155 0.16586 D156 0.04718 D157 0.01271 D158 0.05596 D159 -0.05226 D160 -0.06599 D161 -0.04914 D162 -0.06287 D163 -0.05461 D164 -0.06834 D165 -0.00475 D166 -0.00086 D167 -0.02642 D168 0.04373 D169 0.05654 D170 -0.00052 D171 0.01228 D172 0.02614 D173 0.03895 D174 0.02271 D175 0.04356 D176 0.05038 D177 -0.09818 D178 -0.08946 D179 -0.09522 D180 -0.09212 D181 -0.08082 D182 -0.15429 D183 0.01219 D184 0.02089 D185 0.02239 D186 -0.00855 D187 -0.01126 D188 0.00062 D189 -0.02784 D190 -0.01050 D191 0.01002 D192 -0.06946 D193 -0.07342 D194 -0.11026 D195 0.12558 D196 0.14412 D197 0.13868 D198 0.09848 D199 0.12039 D200 0.09125 D201 0.19068 D202 0.20619 D203 0.18458 D204 0.05286 D205 0.05369 D206 0.05093 D207 -0.00802 D208 -0.03226 D209 0.01790 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93060 0.06940 Cosine: 1.000 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 33 vectors. Maximum step size ( 0.347) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.11942923 RMS(Int)= 0.00201942 Iteration 2 RMS(Cart)= 0.00450451 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00001488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001488 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05723 -0.00037 0.00002 -0.00013 -0.00011 2.05712 R2 2.04104 0.00049 -0.00006 0.00095 0.00089 2.04193 R3 2.05413 -0.00053 0.00004 -0.00033 -0.00030 2.05384 R4 2.04430 -0.00067 0.00003 -0.00031 -0.00028 2.04402 R5 2.04941 0.00033 0.00002 0.00031 0.00032 2.04974 R6 2.08661 0.00002 -0.00000 -0.00014 -0.00014 2.08647 R7 2.09204 0.00002 0.00000 0.00009 0.00009 2.09213 R8 2.07655 0.00030 -0.00001 0.00007 0.00005 2.07660 R9 2.07598 -0.00056 0.00004 -0.00036 -0.00032 2.07566 R10 2.07201 -0.00028 -0.00000 -0.00084 -0.00085 2.07116 R11 2.07484 0.00016 -0.00000 -0.00020 -0.00020 2.07464 R12 2.07202 -0.00020 0.00002 -0.00019 -0.00017 2.07185 R13 2.07173 0.00098 -0.00014 0.00099 0.00085 2.07258 R14 2.07106 0.00001 0.00001 0.00010 0.00012 2.07118 R15 2.07946 0.00026 -0.00001 -0.00003 -0.00005 2.07941 R16 2.06796 -0.00055 -0.00001 -0.00035 -0.00036 2.06760 R17 2.06718 0.00005 0.00002 0.00012 0.00014 2.06731 R18 2.06562 -0.00008 0.00000 0.00002 0.00002 2.06565 R19 2.06233 0.00032 0.00001 0.00077 0.00077 2.06310 R20 1.90806 -0.00017 0.00002 0.00002 0.00004 1.90810 R21 1.90809 -0.00029 0.00002 0.00007 0.00009 1.90818 R22 1.90906 -0.00045 0.00003 -0.00009 -0.00006 1.90900 R23 1.90570 -0.00047 0.00003 -0.00004 -0.00001 1.90569 R24 1.85246 -0.00057 -0.00001 -0.00124 -0.00125 1.85122 R25 1.84630 -0.00062 -0.00000 -0.00007 -0.00007 1.84623 R26 1.84783 0.00031 0.00009 -0.00103 -0.00094 1.84688 R27 2.52867 -0.00002 -0.00001 -0.00002 -0.00004 2.52863 R28 2.53573 -0.00024 -0.00001 0.00014 0.00012 2.53585 R29 2.46796 0.00284 0.00002 0.00124 0.00128 2.46923 R30 2.62429 0.00120 0.00001 -0.00046 -0.00044 2.62385 R31 2.63706 0.00048 0.00005 0.00006 0.00009 2.63715 R32 2.66608 0.00006 0.00002 -0.00000 0.00002 2.66610 R33 2.62075 0.00020 0.00006 -0.00041 -0.00036 2.62040 R34 2.52542 0.00018 -0.00002 -0.00005 -0.00007 2.52535 R35 2.62336 -0.00016 0.00004 -0.00044 -0.00041 2.62295 R36 2.54409 0.00017 -0.00001 0.00007 0.00006 2.54415 R37 2.56219 -0.00012 0.00001 -0.00004 -0.00003 2.56216 R38 2.52948 0.00014 -0.00000 0.00022 0.00021 2.52969 R39 2.85363 0.00041 -0.00000 0.00074 0.00073 2.85436 R40 2.65767 -0.00049 0.00003 -0.00083 -0.00080 2.65687 R41 2.55619 -0.00014 0.00001 0.00014 0.00015 2.55634 R42 2.60543 -0.00059 0.00001 -0.00024 -0.00023 2.60519 R43 2.80400 0.00009 0.00002 -0.00019 -0.00017 2.80383 R44 2.86999 0.00013 0.00001 0.00023 0.00024 2.87024 R45 2.60047 0.00057 0.00003 -0.00014 -0.00011 2.60036 R46 2.32783 -0.00038 0.00001 0.00017 0.00018 2.32800 R47 2.93108 0.00488 0.00014 0.00241 0.00256 2.93363 R48 2.92323 0.00042 -0.00004 0.00102 0.00097 2.92421 R49 2.66515 -0.00354 0.00002 -0.00169 -0.00166 2.66348 R50 2.93285 0.00052 -0.00014 0.00065 0.00050 2.93335 R51 2.89931 0.00322 0.00004 0.00204 0.00211 2.90142 R52 2.66396 -0.00002 -0.00006 0.00113 0.00107 2.66503 R53 2.89994 0.00125 0.00006 0.00016 0.00023 2.90017 R54 2.70428 0.00111 0.00002 -0.00085 -0.00083 2.70346 R55 2.93944 0.00006 0.00015 -0.00136 -0.00124 2.93821 R56 2.66053 0.00045 0.00005 -0.00102 -0.00097 2.65957 R57 2.86969 0.00035 0.00001 0.00015 0.00016 2.86985 R58 2.70776 -0.00084 -0.00005 -0.00036 -0.00042 2.70733 R59 2.86539 0.00171 0.00020 0.00134 0.00154 2.86693 R60 2.69115 0.00075 0.00004 0.00265 0.00270 2.69385 R61 2.71103 0.00285 0.00008 0.00125 0.00134 2.71236 R62 2.69175 -0.00271 -0.00012 -0.00275 -0.00287 2.68888 R63 2.76506 -0.00053 0.00009 0.00023 0.00032 2.76538 R64 2.70147 0.00024 0.00009 -0.00210 -0.00201 2.69945 R65 2.74236 -0.00260 -0.00002 -0.00208 -0.00210 2.74026 R66 2.75701 0.00292 0.00008 0.00088 0.00096 2.75797 R67 3.02842 -0.00024 0.00004 0.00008 0.00012 3.02854 R68 1.83769 -0.00028 0.00003 -0.00028 -0.00025 1.83744 R69 3.03707 -0.00077 0.00005 0.00072 0.00077 3.03784 R70 1.83869 -0.00075 0.00004 -0.00033 -0.00029 1.83840 R71 3.00825 -0.00007 0.00000 0.00068 0.00069 3.00894 R72 1.83791 -0.00037 0.00003 -0.00032 -0.00029 1.83762 R73 3.03359 0.00020 0.00004 0.00002 0.00006 3.03365 R74 1.83761 -0.00068 0.00004 -0.00043 -0.00039 1.83722 R75 2.81185 0.00027 0.00000 -0.00059 -0.00059 2.81126 R76 2.78882 -0.00092 -0.00009 -0.00012 -0.00021 2.78861 R77 2.79138 -0.00037 0.00003 -0.00047 -0.00044 2.79094 R78 3.02274 0.00058 0.00004 0.00016 0.00019 3.02293 R79 3.01098 -0.00219 -0.00004 0.00077 0.00073 3.01171 R80 3.01031 -0.00011 0.00006 -0.00059 -0.00052 3.00978 R81 3.08022 -0.00232 -0.00001 -0.00375 -0.00376 3.07646 R82 3.10587 -0.00079 0.00008 0.00029 0.00037 3.10624 A1 2.02199 -0.00001 -0.00001 -0.00015 -0.00015 2.02184 A2 2.01209 -0.00001 -0.00000 -0.00017 -0.00017 2.01192 A3 2.24909 0.00002 0.00001 0.00032 0.00032 2.24942 A4 2.17673 -0.00067 0.00007 -0.00049 -0.00050 2.17622 A5 2.12118 0.00124 -0.00019 0.00185 0.00157 2.12275 A6 1.98527 -0.00057 0.00012 -0.00126 -0.00118 1.98409 A7 2.02342 0.00010 -0.00003 0.00037 0.00034 2.02376 A8 1.94238 -0.00007 0.00004 -0.00060 -0.00057 1.94181 A9 2.31736 -0.00003 -0.00001 0.00019 0.00017 2.31753 A10 2.21685 -0.00035 0.00002 0.00001 0.00004 2.21689 A11 1.83134 0.00089 0.00001 0.00022 0.00023 1.83156 A12 2.23494 -0.00054 -0.00004 -0.00021 -0.00025 2.23469 A13 2.07212 -0.00007 -0.00000 -0.00040 -0.00040 2.07171 A14 2.13522 0.00030 0.00003 0.00001 0.00004 2.13526 A15 2.07569 -0.00022 -0.00003 0.00041 0.00038 2.07607 A16 2.06261 0.00008 0.00000 -0.00004 -0.00003 2.06257 A17 2.06446 0.00014 -0.00000 0.00006 0.00006 2.06451 A18 2.15598 -0.00021 0.00000 -0.00001 -0.00001 2.15597 A19 2.14197 0.00030 -0.00001 0.00098 0.00097 2.14294 A20 2.00125 0.00009 -0.00001 0.00028 0.00026 2.00152 A21 2.13965 -0.00038 0.00002 -0.00118 -0.00116 2.13849 A22 2.06988 0.00064 -0.00003 0.00145 0.00143 2.07130 A23 2.04625 -0.00060 0.00002 -0.00157 -0.00155 2.04470 A24 2.16700 -0.00004 0.00001 0.00014 0.00014 2.16714 A25 2.02370 0.00027 0.00000 0.00022 0.00023 2.02392 A26 2.12584 -0.00034 0.00001 -0.00122 -0.00121 2.12462 A27 2.13359 0.00007 -0.00002 0.00104 0.00102 2.13461 A28 2.01801 -0.00021 0.00000 -0.00081 -0.00081 2.01720 A29 2.15946 0.00027 -0.00000 0.00075 0.00075 2.16022 A30 2.10560 -0.00007 -0.00000 0.00004 0.00004 2.10563 A31 1.82961 0.00010 -0.00001 0.00027 0.00026 1.82987 A32 1.92004 -0.00030 0.00001 -0.00066 -0.00064 1.91940 A33 1.92748 0.00019 -0.00001 0.00106 0.00105 1.92853 A34 1.92073 0.00005 0.00001 0.00028 0.00029 1.92101 A35 1.94476 -0.00030 0.00001 -0.00115 -0.00113 1.94363 A36 1.91955 0.00024 -0.00001 0.00019 0.00017 1.91972 A37 1.93274 -0.00076 -0.00009 -0.00220 -0.00228 1.93045 A38 1.95026 0.00105 -0.00008 0.00159 0.00151 1.95178 A39 1.94323 -0.00066 0.00004 -0.00152 -0.00148 1.94175 A40 1.77562 -0.00212 -0.00004 -0.00281 -0.00286 1.77277 A41 1.96724 0.00305 0.00008 0.00240 0.00248 1.96972 A42 1.88829 -0.00058 0.00008 0.00268 0.00276 1.89105 A43 1.90688 0.00113 0.00010 -0.00101 -0.00093 1.90596 A44 1.92406 -0.00144 -0.00002 -0.00864 -0.00863 1.91542 A45 1.89712 -0.00128 0.00012 -0.00364 -0.00350 1.89361 A46 1.77726 0.00005 0.00012 0.00013 0.00018 1.77744 A47 1.97314 -0.00204 -0.00011 0.00038 0.00025 1.97339 A48 1.98241 0.00364 -0.00019 0.01245 0.01226 1.99467 A49 1.91588 -0.00062 -0.00013 0.00387 0.00374 1.91962 A50 1.91368 0.00025 -0.00005 0.00303 0.00298 1.91666 A51 1.89965 -0.00049 0.00011 0.00146 0.00158 1.90123 A52 1.78965 0.00046 0.00003 0.00085 0.00085 1.79050 A53 2.03022 0.00236 -0.00009 -0.00385 -0.00395 2.02627 A54 1.91065 -0.00199 0.00012 -0.00513 -0.00502 1.90563 A55 1.92955 0.00082 0.00008 0.00597 0.00608 1.93562 A56 1.93285 -0.00070 -0.00004 0.00458 0.00454 1.93738 A57 1.95760 -0.00035 -0.00008 -0.00373 -0.00382 1.95378 A58 1.79944 0.00012 -0.00012 -0.00056 -0.00078 1.79866 A59 1.93868 -0.00097 -0.00020 0.00014 -0.00006 1.93862 A60 1.89937 0.00113 0.00037 -0.00622 -0.00581 1.89356 A61 1.89072 0.00024 0.00006 0.00261 0.00267 1.89339 A62 1.91947 0.00160 0.00026 0.00312 0.00337 1.92284 A63 1.92044 -0.00061 0.00006 -0.00470 -0.00463 1.91581 A64 1.97526 0.00079 0.00015 -0.00019 -0.00003 1.97523 A65 1.87892 0.00048 -0.00003 0.00088 0.00083 1.87975 A66 1.87848 -0.00257 -0.00051 -0.00203 -0.00254 1.87595 A67 1.89042 0.00202 0.00005 0.00691 0.00694 1.89735 A68 1.91376 -0.00063 -0.00001 0.00425 0.00420 1.91796 A69 1.92210 -0.00077 -0.00011 0.00192 0.00183 1.92393 A70 1.97588 -0.00211 -0.00043 0.00462 0.00414 1.98001 A71 1.81500 -0.00127 -0.00008 -0.00702 -0.00711 1.80789 A72 1.94400 0.00275 0.00056 -0.01076 -0.01019 1.93381 A73 1.92455 -0.00130 -0.00001 -0.00352 -0.00353 1.92102 A74 1.86662 -0.00070 0.00006 0.00158 0.00165 1.86827 A75 1.96045 0.00105 0.00008 0.00215 0.00224 1.96268 A76 2.02011 0.00436 0.00038 0.00321 0.00359 2.02370 A77 1.80010 -0.00094 -0.00008 0.00079 0.00070 1.80080 A78 1.89388 -0.00241 -0.00045 -0.00416 -0.00461 1.88927 A79 1.88930 0.00038 0.00005 -0.00063 -0.00058 1.88872 A80 1.92600 0.00058 -0.00005 0.00173 0.00166 1.92766 A81 1.90209 0.00015 -0.00002 0.00298 0.00298 1.90508 A82 1.98981 -0.00154 0.00000 -0.00255 -0.00250 1.98731 A83 1.86902 0.00013 0.00006 -0.00160 -0.00162 1.86740 A84 1.88536 0.00034 -0.00003 0.00024 0.00021 1.88557 A85 1.91153 -0.00045 -0.00001 0.00003 0.00002 1.91155 A86 1.93811 0.00535 0.00060 0.00323 0.00383 1.94194 A87 1.88323 0.00173 0.00041 0.00161 0.00201 1.88524 A88 1.93437 -0.00341 -0.00041 -0.00475 -0.00516 1.92920 A89 1.91041 0.00004 -0.00025 -0.00113 -0.00137 1.90904 A90 1.88516 -0.00320 -0.00034 0.00114 0.00080 1.88595 A91 1.91242 0.00070 -0.00002 -0.00037 -0.00037 1.91205 A92 1.91916 0.00226 0.00020 -0.00459 -0.00438 1.91478 A93 1.88268 -0.00490 0.00000 -0.01384 -0.01381 1.86888 A94 1.93028 -0.00590 -0.00022 0.00113 0.00085 1.93112 A95 1.88707 -0.00004 -0.00033 0.00875 0.00836 1.89543 A96 1.93131 0.00784 0.00037 0.00872 0.00905 1.94036 A97 1.93934 0.00020 -0.00001 -0.00031 -0.00033 1.93901 A98 2.06550 0.00010 0.00001 0.00004 0.00005 2.06555 A99 1.81914 -0.00011 -0.00011 0.00087 0.00079 1.81992 A100 1.84653 -0.00014 -0.00007 0.00077 0.00072 1.84725 A101 2.23732 0.00043 -0.00003 -0.00165 -0.00169 2.23563 A102 2.19158 -0.00041 0.00006 0.00146 0.00151 2.19309 A103 2.04521 0.00073 -0.00003 0.00094 0.00091 2.04612 A104 2.09767 0.00212 -0.00003 0.00546 0.00543 2.10310 A105 2.08007 -0.00284 0.00005 -0.00695 -0.00689 2.07318 A106 2.07206 -0.00028 -0.00003 -0.00140 -0.00144 2.07062 A107 2.05549 -0.00002 -0.00002 -0.00092 -0.00095 2.05454 A108 2.07904 0.00023 0.00004 -0.00095 -0.00093 2.07812 A109 2.05933 0.00011 -0.00002 0.00083 0.00081 2.06015 A110 2.03474 -0.00008 -0.00000 0.00024 0.00023 2.03497 A111 2.14065 -0.00020 -0.00001 0.00028 0.00027 2.14092 A112 1.95198 0.00014 -0.00003 -0.00019 -0.00022 1.95177 A113 1.94294 0.00019 -0.00000 0.00008 0.00008 1.94301 A114 1.99424 -0.00027 0.00001 -0.00133 -0.00132 1.99292 A115 1.91335 0.00005 0.00001 0.00119 0.00120 1.91455 A116 1.91168 0.00252 0.00016 0.00267 0.00279 1.91447 A117 1.86549 0.00044 -0.00009 0.00822 0.00807 1.87356 A118 1.86465 -0.00282 -0.00000 -0.00130 -0.00130 1.86335 A119 1.89799 0.00141 -0.00013 -0.00147 -0.00159 1.89639 A120 1.86275 -0.00097 -0.00010 0.00025 0.00015 1.86289 A121 2.15623 0.00346 -0.00006 -0.00865 -0.00871 2.14751 A122 2.11840 -0.02010 -0.00116 -0.00920 -0.01036 2.10804 A123 2.11102 -0.01038 -0.00031 0.00323 0.00292 2.11394 A124 2.26397 -0.00691 -0.00024 0.00032 0.00008 2.26406 A125 1.78950 0.00075 -0.00007 0.00122 0.00115 1.79064 A126 2.02420 -0.00064 0.00005 -0.00007 -0.00003 2.02417 A127 1.77892 -0.00089 0.00005 0.00111 0.00116 1.78008 A128 2.01571 -0.00079 0.00005 0.00147 0.00152 2.01723 A129 1.79074 0.00049 -0.00002 0.00130 0.00128 1.79202 A130 2.02832 0.00115 -0.00006 -0.00441 -0.00447 2.02385 A131 2.00290 -0.00006 0.00011 -0.00219 -0.00209 2.00081 A132 1.79633 0.00225 0.00007 0.00050 0.00056 1.79689 A133 1.80986 -0.00330 -0.00013 -0.00071 -0.00084 1.80901 A134 2.04459 -0.00574 -0.00075 0.00250 0.00174 2.04633 A135 1.98643 -0.00246 -0.00027 -0.00135 -0.00163 1.98480 A136 1.79394 0.01072 0.00116 0.00139 0.00254 1.79648 A137 2.03863 -0.00072 0.00004 0.00025 0.00029 2.03892 A138 1.79120 0.00761 0.00033 0.00180 0.00212 1.79333 A139 1.71552 -0.00204 -0.00004 -0.00234 -0.00238 1.71314 A140 2.05149 -0.00335 -0.00036 0.00040 0.00004 2.05153 A141 1.98931 0.00321 0.00002 0.00052 0.00054 1.98986 A142 1.83495 -0.00456 0.00009 -0.00108 -0.00099 1.83396 D1 3.13965 0.00029 -0.00007 0.00071 0.00064 3.14029 D2 0.00312 -0.00027 0.00001 0.00021 0.00022 0.00335 D3 -3.13936 -0.00030 0.00004 -0.00011 -0.00007 -3.13943 D4 -0.00281 0.00026 -0.00003 0.00038 0.00035 -0.00246 D5 -3.13384 0.00079 -0.00007 0.02080 0.02071 -3.11312 D6 0.01299 -0.00058 -0.00004 -0.00103 -0.00108 0.01192 D7 3.13085 -0.00090 0.00005 -0.02196 -0.02192 3.10893 D8 0.11833 0.00007 0.00031 -0.02696 -0.02665 0.09168 D9 -0.01579 0.00042 0.00003 -0.00091 -0.00089 -0.01668 D10 -3.02831 0.00139 0.00029 -0.00592 -0.00562 -3.03393 D11 -0.00911 0.00020 -0.00004 0.00446 0.00441 -0.00470 D12 -3.13993 0.00013 0.00001 0.00274 0.00275 -3.13719 D13 3.12691 -0.00023 -0.00008 -0.00150 -0.00157 3.12533 D14 -0.00391 -0.00030 -0.00003 -0.00322 -0.00324 -0.00715 D15 0.00883 -0.00020 0.00002 -0.00345 -0.00343 0.00540 D16 -3.11358 -0.00032 -0.00003 -0.00426 -0.00430 -3.11787 D17 -3.12569 0.00035 0.00007 0.00411 0.00418 -3.12151 D18 0.03509 0.00023 0.00002 0.00329 0.00331 0.03840 D19 -0.00531 0.00054 0.00004 0.00265 0.00269 -0.00262 D20 3.12945 0.00001 -0.00000 -0.00464 -0.00465 3.12481 D21 0.00327 0.00002 0.00003 -0.00278 -0.00275 0.00052 D22 3.13165 0.00011 -0.00004 -0.00067 -0.00070 3.13094 D23 0.01104 -0.00004 0.00000 0.00243 0.00244 0.01347 D24 3.02794 -0.00090 -0.00026 0.00697 0.00671 3.03465 D25 -3.11963 -0.00011 0.00005 0.00069 0.00074 -3.11889 D26 -0.10273 -0.00097 -0.00021 0.00522 0.00502 -0.09771 D27 -0.00370 0.00001 0.00002 0.00135 0.00137 -0.00233 D28 3.11937 0.00013 0.00006 0.00214 0.00220 3.12157 D29 -2.95502 0.00018 0.00002 0.00378 0.00380 -2.95122 D30 -0.22868 -0.00007 0.00000 -0.00499 -0.00499 -0.23367 D31 0.20580 0.00006 -0.00003 0.00296 0.00294 0.20873 D32 2.93214 -0.00019 -0.00004 -0.00581 -0.00585 2.92629 D33 -0.00339 0.00018 -0.00001 0.00057 0.00056 -0.00283 D34 -3.11704 0.00002 -0.00001 -0.00286 -0.00287 -3.11990 D35 3.11987 0.00028 -0.00001 0.00133 0.00132 3.12119 D36 0.00622 0.00012 -0.00001 -0.00210 -0.00211 0.00412 D37 -0.92925 0.00024 0.00001 0.00933 0.00934 -0.91991 D38 1.07814 0.00022 0.00001 0.00944 0.00945 1.08759 D39 -3.05609 0.00004 0.00002 0.00831 0.00834 -3.04775 D40 2.23069 0.00015 0.00001 0.00857 0.00858 2.23927 D41 -2.04511 0.00013 0.00001 0.00868 0.00869 -2.03642 D42 0.10385 -0.00005 0.00003 0.00755 0.00758 0.11143 D43 3.03367 -0.00025 -0.00001 -0.00677 -0.00678 3.02689 D44 0.26078 0.00033 0.00001 -0.00365 -0.00364 0.25714 D45 -0.13379 -0.00010 -0.00002 -0.00358 -0.00359 -0.13738 D46 -2.90668 0.00048 0.00001 -0.00047 -0.00045 -2.90713 D47 -0.02378 0.00021 0.00002 0.00167 0.00170 -0.02208 D48 3.10556 0.00038 0.00002 0.00577 0.00579 3.11135 D49 3.13052 -0.00003 0.00001 -0.00040 -0.00039 3.13014 D50 -0.02332 0.00015 0.00000 0.00370 0.00370 -0.01962 D51 -2.98624 -0.00025 0.00000 0.00074 0.00074 -2.98550 D52 -0.20950 0.00025 -0.00004 0.00036 0.00032 -0.20917 D53 0.14279 -0.00001 0.00002 0.00280 0.00282 0.14561 D54 2.91954 0.00049 -0.00003 0.00242 0.00240 2.92194 D55 3.13741 0.00013 -0.00002 0.00445 0.00442 -3.14135 D56 0.01247 0.00023 -0.00001 0.00546 0.00545 0.01792 D57 0.00813 -0.00004 -0.00002 0.00034 0.00033 0.00845 D58 -3.11681 0.00006 -0.00000 0.00136 0.00135 -3.11546 D59 -2.21798 0.00002 -0.00003 -0.00819 -0.00822 -2.22619 D60 2.03923 -0.00004 -0.00002 -0.00849 -0.00851 2.03072 D61 -0.09557 -0.00007 -0.00002 -0.00820 -0.00822 -0.10379 D62 0.91059 0.00020 -0.00003 -0.00384 -0.00387 0.90672 D63 -1.11539 0.00014 -0.00002 -0.00414 -0.00416 -1.11956 D64 3.03300 0.00011 -0.00003 -0.00385 -0.00388 3.02912 D65 3.02757 -0.00012 -0.00002 0.00299 0.00296 3.03053 D66 0.22246 0.00043 0.00006 -0.00170 -0.00164 0.22082 D67 -0.13012 -0.00022 -0.00004 0.00202 0.00198 -0.12814 D68 -2.93524 0.00034 0.00005 -0.00267 -0.00262 -2.93786 D69 -0.56725 0.00017 0.00006 0.00166 0.00173 -0.56552 D70 -2.60028 -0.00009 0.00016 -0.00390 -0.00374 -2.60402 D71 1.59882 0.00079 0.00004 0.00393 0.00396 1.60279 D72 1.50785 -0.00012 -0.00009 0.00099 0.00091 1.50876 D73 -0.52518 -0.00038 0.00001 -0.00457 -0.00456 -0.52974 D74 -2.60926 0.00050 -0.00011 0.00325 0.00314 -2.60612 D75 -2.75714 -0.00068 0.00002 0.00357 0.00359 -2.75356 D76 1.49301 -0.00094 0.00012 -0.00199 -0.00188 1.49113 D77 -0.59107 -0.00006 -0.00000 0.00583 0.00583 -0.58525 D78 -1.94995 -0.00059 -0.00005 0.00321 0.00315 -1.94679 D79 0.18337 0.00213 0.00043 0.00893 0.00935 0.19272 D80 2.25705 -0.00027 -0.00014 0.00688 0.00674 2.26379 D81 2.27067 0.00103 0.00011 0.00664 0.00675 2.27741 D82 -1.87920 0.00375 0.00059 0.01236 0.01295 -1.86626 D83 0.19448 0.00135 0.00002 0.01031 0.01033 0.20481 D84 0.19534 -0.00115 0.00001 0.00418 0.00418 0.19953 D85 2.32866 0.00158 0.00048 0.00989 0.01038 2.33904 D86 -1.88084 -0.00082 -0.00008 0.00785 0.00777 -1.87308 D87 -0.82254 0.00015 -0.00005 0.00667 0.00662 -0.81592 D88 1.36166 0.00097 -0.00007 0.00440 0.00433 1.36599 D89 -2.97209 -0.00033 -0.00003 0.00383 0.00380 -2.96830 D90 0.41471 0.00044 -0.00006 0.03802 0.03796 0.45267 D91 -1.65178 0.00082 0.00003 0.03019 0.03023 -1.62155 D92 2.59969 -0.00012 -0.00025 0.03767 0.03744 2.63713 D93 2.44957 -0.00072 0.00001 0.02786 0.02788 2.47745 D94 0.38308 -0.00034 0.00010 0.02004 0.02015 0.40323 D95 -1.64864 -0.00128 -0.00018 0.02752 0.02736 -1.62128 D96 -1.70023 0.00264 -0.00020 0.04312 0.04291 -1.65733 D97 2.51646 0.00301 -0.00012 0.03530 0.03518 2.55164 D98 0.48475 0.00207 -0.00039 0.04277 0.04238 0.52713 D99 -2.89334 0.00014 -0.00016 -0.01030 -0.01047 -2.90381 D100 -0.76709 -0.00061 -0.00042 0.00305 0.00265 -0.76444 D101 1.34551 0.00076 -0.00002 -0.01210 -0.01210 1.33341 D102 1.36751 -0.00057 -0.00032 -0.00565 -0.00598 1.36152 D103 -2.78943 -0.00132 -0.00058 0.00769 0.00714 -2.78229 D104 -0.67683 0.00004 -0.00018 -0.00745 -0.00761 -0.68444 D105 -0.75950 -0.00002 -0.00017 -0.01265 -0.01285 -0.77235 D106 1.36676 -0.00077 -0.00042 0.00069 0.00027 1.36703 D107 -2.80383 0.00059 -0.00002 -0.01445 -0.01448 -2.81831 D108 2.39095 0.00108 -0.00009 0.02940 0.02932 2.42027 D109 -1.77177 0.00026 0.00005 0.02580 0.02585 -1.74593 D110 0.24227 0.00139 -0.00001 0.03468 0.03466 0.27692 D111 2.84000 -0.00035 0.00004 -0.00949 -0.00945 2.83055 D112 0.71873 -0.00158 -0.00032 -0.01113 -0.01146 0.70728 D113 -1.34646 -0.00028 0.00009 -0.00823 -0.00815 -1.35461 D114 -1.40858 -0.00072 -0.00011 -0.00334 -0.00345 -1.41202 D115 2.75335 -0.00194 -0.00047 -0.00498 -0.00545 2.74789 D116 0.68815 -0.00064 -0.00007 -0.00208 -0.00214 0.68601 D117 0.75717 0.00131 -0.00014 -0.00999 -0.01012 0.74705 D118 -1.36409 0.00008 -0.00050 -0.01163 -0.01213 -1.37622 D119 2.85390 0.00139 -0.00010 -0.00873 -0.00882 2.84508 D120 1.25940 -0.00063 -0.00005 -0.03277 -0.03282 1.22658 D121 -0.91499 -0.00116 0.00009 -0.03628 -0.03619 -0.95118 D122 -2.93233 -0.00181 0.00002 -0.03126 -0.03124 -2.96357 D123 2.19470 -0.00031 -0.00002 -0.03443 -0.03444 2.16027 D124 0.04426 -0.00029 0.00000 -0.03444 -0.03443 0.00982 D125 -2.04007 0.00013 0.00000 -0.03211 -0.03209 -2.07216 D126 -2.02430 0.00038 -0.00002 -0.02563 -0.02563 -2.04993 D127 2.10844 0.00040 0.00000 -0.02564 -0.02563 2.08281 D128 0.02412 0.00082 0.00000 -0.02331 -0.02328 0.00083 D129 0.03518 -0.00018 -0.00015 -0.02853 -0.02866 0.00652 D130 -2.11527 -0.00015 -0.00012 -0.02854 -0.02866 -2.14393 D131 2.08360 0.00027 -0.00012 -0.02621 -0.02632 2.05728 D132 1.42215 0.00046 -0.00017 -0.03193 -0.03211 1.39004 D133 -0.74701 0.00038 -0.00006 -0.03709 -0.03718 -0.78420 D134 -2.71632 0.00012 -0.00002 -0.03299 -0.03297 -2.74929 D135 0.97013 0.00038 0.00012 -0.05325 -0.05313 0.91699 D136 3.09894 0.00114 0.00023 -0.05428 -0.05405 3.04489 D137 -1.09157 -0.00285 -0.00052 -0.05776 -0.05829 -1.14986 D138 -1.14706 -0.00162 -0.00026 -0.05874 -0.05900 -1.20606 D139 0.98175 -0.00086 -0.00015 -0.05976 -0.05991 0.92184 D140 3.07442 -0.00484 -0.00090 -0.06324 -0.06415 3.01027 D141 3.06219 -0.00098 0.00003 -0.05837 -0.05833 3.00386 D142 -1.09217 -0.00022 0.00014 -0.05939 -0.05925 -1.15142 D143 1.00049 -0.00420 -0.00061 -0.06288 -0.06348 0.93701 D144 -1.80916 -0.00171 -0.00012 -0.01359 -0.01371 -1.82287 D145 0.24791 -0.00148 -0.00003 -0.01255 -0.01259 0.23532 D146 2.38257 -0.00175 -0.00016 -0.01344 -0.01361 2.36896 D147 -2.54627 -0.00126 -0.00021 -0.02556 -0.02575 -2.57202 D148 1.62248 0.00021 -0.00017 -0.02281 -0.02296 1.59952 D149 -0.46818 -0.00100 0.00016 -0.04015 -0.04000 -0.50818 D150 1.62379 -0.00198 0.00002 -0.04058 -0.04056 1.58323 D151 -0.49064 -0.00051 0.00006 -0.03783 -0.03777 -0.52841 D152 -2.58131 -0.00171 0.00038 -0.05517 -0.05481 -2.63611 D153 -0.41424 -0.00084 0.00002 -0.02740 -0.02737 -0.44161 D154 -2.52867 0.00063 0.00006 -0.02465 -0.02458 -2.55325 D155 1.66385 -0.00058 0.00039 -0.04198 -0.04162 1.62223 D156 -1.29777 -0.00066 0.00013 -0.01057 -0.01044 -1.30821 D157 0.72440 0.00065 0.00009 -0.00540 -0.00534 0.71906 D158 2.85820 -0.00118 -0.00016 -0.01002 -0.01015 2.84805 D159 -3.12448 -0.00172 -0.00023 -0.06235 -0.06258 3.09612 D160 0.16997 -0.00061 0.00009 -0.06816 -0.06807 0.10190 D161 -0.97250 -0.00098 0.00007 -0.06353 -0.06345 -1.03594 D162 2.32195 0.00013 0.00040 -0.06933 -0.06893 2.25302 D163 1.04010 -0.00122 -0.00011 -0.06350 -0.06362 0.97648 D164 -1.94864 -0.00011 0.00021 -0.06930 -0.06910 -2.01774 D165 1.48237 -0.00049 0.00003 0.00658 0.00661 1.48898 D166 -0.58954 0.00109 0.00005 0.00924 0.00929 -0.58025 D167 -2.74091 -0.00227 -0.00013 0.00714 0.00701 -2.73390 D168 1.57337 0.00040 0.00001 0.02875 0.02876 1.60212 D169 -1.19223 0.00022 0.00005 0.03020 0.03026 -1.16197 D170 -2.57944 0.00023 0.00003 0.02741 0.02746 -2.55198 D171 0.93815 0.00005 0.00008 0.02887 0.02897 0.96712 D172 -0.50439 -0.00032 0.00008 0.02399 0.02404 -0.48035 D173 3.01320 -0.00050 0.00013 0.02544 0.02554 3.03875 D174 1.57376 -0.00090 -0.00001 0.01658 0.01658 1.59034 D175 -0.46624 -0.00149 -0.00009 0.01663 0.01659 -0.44965 D176 -2.61656 0.00008 -0.00011 0.02050 0.02042 -2.59614 D177 2.10046 0.00361 0.00106 -0.03159 -0.03053 2.06993 D178 0.02150 0.00312 0.00097 -0.03193 -0.03095 -0.00945 D179 -2.08618 0.00917 0.00182 -0.02619 -0.02437 -2.11056 D180 -1.91556 -0.00266 -0.00094 -0.01187 -0.01281 -1.92837 D181 0.15121 -0.00453 -0.00115 -0.01511 -0.01631 0.13489 D182 2.26762 -0.00702 -0.00141 -0.00278 -0.00414 2.26348 D183 2.94207 -0.00047 0.00002 0.00372 0.00374 2.94581 D184 0.72935 0.00038 -0.00002 0.00093 0.00092 0.73027 D185 -1.49136 -0.00000 -0.00000 0.00578 0.00577 -1.48558 D186 -1.68565 0.00021 0.00001 0.00374 0.00375 -1.68190 D187 0.53251 -0.00055 0.00005 0.00552 0.00557 0.53808 D188 2.75690 0.00079 -0.00001 0.00182 0.00181 2.75870 D189 3.13819 -0.00008 -0.00017 0.00061 0.00044 3.13863 D190 0.89698 0.00559 0.00068 -0.00153 -0.00085 0.89613 D191 -0.96763 -0.00564 -0.00055 -0.00296 -0.00350 -0.97114 D192 0.05951 -0.00021 -0.00009 0.00331 0.00322 0.06273 D193 -2.21114 -0.00170 0.00008 0.00108 0.00116 -2.20998 D194 2.19336 0.00195 -0.00007 0.00246 0.00239 2.19576 D195 3.10859 0.00029 0.00004 0.04094 0.04098 -3.13361 D196 -1.32580 0.00096 -0.00002 0.04293 0.04290 -1.28289 D197 0.89055 0.00107 -0.00001 0.04298 0.04296 0.93351 D198 2.83838 -0.00291 -0.00066 0.01557 0.01491 2.85329 D199 0.62347 -0.00080 -0.00035 0.01636 0.01601 0.63948 D200 -1.56807 -0.00241 -0.00041 0.01539 0.01497 -1.55310 D201 2.51950 -0.00269 -0.00070 0.01072 0.01002 2.52952 D202 0.25675 -0.00588 -0.00077 0.00855 0.00777 0.26453 D203 -1.97753 -0.00372 -0.00061 0.00849 0.00787 -1.96966 D204 -2.23174 -0.00199 -0.00043 0.00728 0.00685 -2.22489 D205 -0.04379 -0.00594 -0.00056 0.00320 0.00264 -0.04115 D206 2.18503 -0.00685 -0.00084 0.00652 0.00568 2.19071 D207 2.82394 -0.00538 -0.00100 0.00927 0.00827 2.83221 D208 -1.28973 -0.00600 -0.00097 0.00833 0.00736 -1.28236 D209 0.98152 -0.01176 -0.00135 0.00836 0.00701 0.98853 Item Value Threshold Converged? Maximum Force 0.020098 0.002500 NO RMS Force 0.002198 0.001667 NO Maximum Displacement 0.552560 0.010000 NO RMS Displacement 0.119674 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.160771 -5.306843 -3.077443 2 1 0 -1.269086 -0.745289 0.429124 3 1 0 8.711878 1.645589 0.757640 4 1 0 6.328833 1.955868 0.347010 5 1 0 5.639624 -2.176895 0.269812 6 1 0 9.535889 -0.726934 0.253381 7 1 0 9.101118 -0.653625 1.949456 8 1 0 -4.928578 1.795626 1.057688 9 1 0 2.733578 0.572960 2.218859 10 1 0 -3.525890 -0.117375 1.295103 11 1 0 3.818174 -1.341234 1.389338 12 1 0 -4.824866 1.771473 -1.805187 13 1 0 2.216358 1.434087 -0.666630 14 1 0 -4.699031 -1.276357 -1.280476 15 1 0 4.461040 -0.088198 -1.180742 16 1 0 -3.726675 3.562035 -0.512724 17 1 0 -2.586751 2.384796 0.200446 18 1 0 3.171797 3.300898 1.481606 19 1 0 1.474146 2.758508 1.578247 20 1 0 0.095469 -6.252327 -2.037184 21 1 0 0.702648 -4.919263 -1.104035 22 1 0 9.528337 -4.387477 1.043094 23 1 0 9.953999 -2.727324 1.283674 24 1 0 -6.899084 0.846017 0.613731 25 1 0 0.634221 0.366209 0.421645 26 1 0 1.858023 -1.723434 -0.020648 27 6 0 -3.413672 -4.772871 -2.492872 28 6 0 -1.551383 -1.638167 -0.110000 29 6 0 -1.533062 -3.533740 -1.074428 30 6 0 -2.807232 -3.014600 -1.307810 31 6 0 -1.268939 -4.799235 -1.639438 32 6 0 8.062044 0.775632 0.711623 33 6 0 6.757703 0.972308 0.483564 34 6 0 6.335890 -1.367083 0.459376 35 6 0 7.633469 -1.668375 0.694880 36 6 0 7.974768 -3.112305 0.698129 37 6 0 8.674539 -0.587701 0.929959 38 6 0 -5.016414 1.075536 0.232269 39 6 0 2.434904 0.354501 1.184674 40 6 0 -4.374821 -0.283295 0.622031 41 6 0 3.388085 -0.718757 0.593837 42 6 0 -4.154735 1.487836 -0.985120 43 6 0 2.733475 1.567038 0.291389 44 6 0 -3.872853 -0.815396 -0.727119 45 6 0 4.486721 0.132620 -0.103056 46 6 0 -3.192187 2.621991 -0.679308 47 6 0 2.331717 2.890156 0.915560 48 7 0 -3.792197 -3.584293 -2.008625 49 7 0 -2.237308 -5.403332 -2.353493 50 7 0 -0.763855 -2.659046 -0.322068 51 7 0 -2.815261 -1.783860 -0.666118 52 7 0 5.831662 -0.084301 0.431313 53 7 0 -0.083651 -5.435657 -1.471049 54 7 0 9.296557 -3.409783 0.938735 55 8 0 -6.900991 -2.336753 2.723475 56 8 0 -5.064368 -0.932120 3.687948 57 8 0 -0.263774 2.477800 -3.193536 58 8 0 1.036976 6.125071 -0.624195 59 8 0 7.158054 -4.009503 0.484452 60 8 0 -7.017815 0.263678 2.416515 61 8 0 -0.241113 1.619984 -0.757228 62 8 0 -0.105414 4.690819 1.256175 63 8 0 -3.372217 0.351130 -1.369931 64 8 0 4.145047 1.504319 0.102567 65 8 0 -6.353804 0.947321 -0.193776 66 8 0 1.083000 -0.047023 1.184750 67 8 0 2.735246 -1.492101 -0.384153 68 8 0 -5.252309 -1.247727 1.210696 69 8 0 -2.324308 2.796950 -1.827749 70 8 0 1.983403 3.871325 -0.107176 71 8 0 -0.271663 4.161944 -1.303401 72 15 0 -6.147579 -0.939990 2.500163 73 15 0 -0.743648 2.651393 -1.685263 74 15 0 0.621238 4.693035 -0.029594 75 1 0 -7.705228 -2.404465 2.181215 76 1 0 -5.387604 -0.433572 4.458263 77 1 0 -0.600773 3.159348 -3.799783 78 1 0 0.787692 6.825071 0.002748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0666636 0.0306955 0.0242096 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7458.1958376241 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62659467 A.U. after 12 cycles Convg = 0.7661D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023219412 RMS 0.002216020 Step number 34 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.44D-01 RLast= 3.47D-01 DXMaxT set to 1.73D-01 Eigenvalues --- -0.12911 0.00112 0.00359 0.00428 0.00463 Eigenvalues --- 0.00599 0.00726 0.00894 0.01044 0.01334 Eigenvalues --- 0.01491 0.01527 0.01758 0.01845 0.01869 Eigenvalues --- 0.01986 0.01998 0.02101 0.02140 0.02201 Eigenvalues --- 0.02230 0.02273 0.02290 0.02329 0.02384 Eigenvalues --- 0.02476 0.02564 0.02606 0.02691 0.02720 Eigenvalues --- 0.02861 0.02877 0.02897 0.03135 0.03201 Eigenvalues --- 0.03345 0.03521 0.03582 0.03706 0.03792 Eigenvalues --- 0.03928 0.04096 0.04342 0.04466 0.04572 Eigenvalues --- 0.04838 0.04868 0.04888 0.05008 0.05083 Eigenvalues --- 0.05115 0.05188 0.05325 0.05474 0.05495 Eigenvalues --- 0.05515 0.05521 0.05556 0.05620 0.05656 Eigenvalues --- 0.05717 0.05833 0.05869 0.06023 0.06064 Eigenvalues --- 0.06211 0.06632 0.06751 0.07110 0.07130 Eigenvalues --- 0.07564 0.07649 0.07911 0.08353 0.08553 Eigenvalues --- 0.08714 0.09933 0.10329 0.10466 0.10947 Eigenvalues --- 0.11104 0.11687 0.12072 0.13154 0.13819 Eigenvalues --- 0.14095 0.14306 0.14352 0.14390 0.14739 Eigenvalues --- 0.15053 0.15237 0.15485 0.15799 0.15838 Eigenvalues --- 0.15938 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16012 0.16033 Eigenvalues --- 0.16061 0.16200 0.16338 0.16365 0.16791 Eigenvalues --- 0.16963 0.17708 0.18141 0.18521 0.18929 Eigenvalues --- 0.19455 0.19934 0.20219 0.20405 0.21421 Eigenvalues --- 0.21630 0.21710 0.21910 0.21982 0.22229 Eigenvalues --- 0.22576 0.22938 0.23074 0.23295 0.23357 Eigenvalues --- 0.23544 0.23593 0.24224 0.24425 0.24859 Eigenvalues --- 0.24976 0.24986 0.24996 0.25016 0.25151 Eigenvalues --- 0.25315 0.25419 0.25581 0.26153 0.27328 Eigenvalues --- 0.27743 0.28109 0.28568 0.29029 0.29906 Eigenvalues --- 0.33710 0.33819 0.33928 0.34072 0.34100 Eigenvalues --- 0.34110 0.34237 0.34245 0.34292 0.34339 Eigenvalues --- 0.34349 0.34378 0.34459 0.34483 0.34628 Eigenvalues --- 0.35523 0.36938 0.37179 0.38113 0.38345 Eigenvalues --- 0.39393 0.39844 0.40155 0.40426 0.41179 Eigenvalues --- 0.41620 0.42789 0.43244 0.44035 0.44559 Eigenvalues --- 0.45787 0.48406 0.48449 0.48641 0.49449 Eigenvalues --- 0.49603 0.50523 0.50557 0.50944 0.51312 Eigenvalues --- 0.51652 0.51724 0.52087 0.53073 0.53369 Eigenvalues --- 0.53835 0.55150 0.55469 0.56021 0.56568 Eigenvalues --- 0.57478 0.58009 0.60846 0.61104 0.61134 Eigenvalues --- 0.61840 0.62264 0.64495 0.64961 0.71470 Eigenvalues --- 0.76684 0.76811 0.76868 0.78024 0.84205 Eigenvalues --- 0.89688 0.91550 0.94116 0.94674 0.95931 Eigenvalues --- 0.98280 0.99365 0.99427 0.99762 1.00427 Eigenvalues --- 1.01034 1.11275 6.794841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.129110 Eigenvector: 1 R1 0.00644 R2 -0.00284 R3 0.00786 R4 0.01023 R5 -0.00169 R6 -0.00157 R7 0.00036 R8 -0.00932 R9 0.01036 R10 -0.00060 R11 -0.00921 R12 0.00428 R13 -0.00556 R14 -0.00189 R15 -0.00356 R16 0.00238 R17 -0.00018 R18 0.00141 R19 -0.00065 R20 0.00455 R21 0.00564 R22 0.00797 R23 0.00875 R24 -0.00103 R25 0.00802 R26 0.00747 R27 0.00107 R28 0.00003 R29 -0.01291 R30 -0.00063 R31 0.00057 R32 0.00004 R33 0.00725 R34 -0.00486 R35 0.00986 R36 0.00017 R37 0.00240 R38 -0.00221 R39 -0.00171 R40 0.00113 R41 0.00627 R42 0.00395 R43 -0.00173 R44 -0.00123 R45 0.00395 R46 0.00219 R47 -0.02282 R48 -0.00566 R49 0.02008 R50 0.01950 R51 0.01453 R52 0.02643 R53 -0.01253 R54 0.00031 R55 0.00838 R56 -0.01680 R57 0.00552 R58 0.00027 R59 0.03298 R60 0.00321 R61 -0.01299 R62 0.00391 R63 0.00919 R64 -0.00465 R65 0.00786 R66 -0.00969 R67 0.00379 R68 0.00284 R69 0.00359 R70 0.00737 R71 -0.00398 R72 0.00275 R73 0.00006 R74 0.00533 R75 -0.00019 R76 -0.00439 R77 0.00126 R78 -0.00900 R79 -0.00733 R80 0.00934 R81 -0.01507 R82 -0.01480 A1 -0.00074 A2 0.00036 A3 0.00018 A4 0.00886 A5 -0.01933 A6 0.01135 A7 -0.00529 A8 0.00372 A9 0.00218 A10 0.00798 A11 -0.00389 A12 -0.00437 A13 0.00060 A14 -0.00059 A15 -0.00029 A16 -0.00219 A17 -0.00434 A18 0.00643 A19 -0.00034 A20 -0.00819 A21 0.00835 A22 -0.02192 A23 0.01637 A24 0.00531 A25 -0.00838 A26 0.00505 A27 0.00323 A28 -0.00610 A29 0.00724 A30 -0.00100 A31 -0.00314 A32 0.00746 A33 0.00043 A34 -0.00351 A35 0.00814 A36 -0.00887 A37 0.00493 A38 0.01256 A39 -0.00389 A40 0.00406 A41 -0.02915 A42 0.01269 A43 -0.01697 A44 -0.02305 A45 0.04638 A46 0.02222 A47 -0.00879 A48 -0.02387 A49 -0.03018 A50 -0.02501 A51 -0.00507 A52 0.00977 A53 0.03895 A54 0.00948 A55 -0.00038 A56 0.01213 A57 -0.00626 A58 0.00771 A59 -0.01467 A60 0.00281 A61 -0.00418 A62 -0.02425 A63 0.01821 A64 0.03229 A65 0.01142 A66 -0.03239 A67 0.03436 A68 0.01783 A69 -0.00241 A70 -0.00987 A71 -0.01621 A72 -0.02475 A73 0.01528 A74 0.02276 A75 -0.03070 A76 -0.06066 A77 0.01364 A78 0.03684 A79 0.01983 A80 -0.00911 A81 0.00061 A82 0.03805 A83 -0.01846 A84 -0.03242 A85 -0.00128 A86 0.00683 A87 -0.01033 A88 0.01560 A89 0.01488 A90 -0.02632 A91 -0.00028 A92 -0.02899 A93 0.02268 A94 0.05556 A95 -0.00368 A96 -0.04598 A97 -0.00437 A98 0.00073 A99 -0.00603 A100 -0.00510 A101 -0.00396 A102 0.00860 A103 -0.01353 A104 -0.03211 A105 0.05234 A106 0.00571 A107 0.00508 A108 0.00519 A109 -0.00775 A110 -0.00631 A111 -0.00594 A112 -0.00738 A113 -0.00668 A114 0.00444 A115 0.00752 A116 -0.01840 A117 0.03695 A118 -0.00253 A119 0.01004 A120 -0.02404 A121 0.00352 A122 0.08976 A123 0.07434 A124 -0.09443 A125 -0.01775 A126 0.00609 A127 0.01405 A128 0.01211 A129 -0.00815 A130 -0.00841 A131 0.01368 A132 -0.02020 A133 0.00649 A134 0.00708 A135 -0.04129 A136 0.03796 A137 0.00511 A138 0.02380 A139 0.02744 A140 -0.01268 A141 0.01758 A142 -0.06005 D1 -0.02620 D2 0.03070 D3 0.02418 D4 -0.03245 D5 -0.01998 D6 0.03948 D7 0.05128 D8 0.05460 D9 -0.00642 D10 -0.00310 D11 -0.02306 D12 0.00847 D13 0.02404 D14 0.05557 D15 0.02118 D16 0.03920 D17 -0.03862 D18 -0.02060 D19 -0.05876 D20 -0.00112 D21 -0.00104 D22 -0.03969 D23 -0.02970 D24 -0.03403 D25 0.00218 D26 -0.00216 D27 0.00272 D28 -0.01468 D29 -0.03248 D30 0.00905 D31 -0.01444 D32 0.02709 D33 -0.00228 D34 0.00705 D35 -0.00929 D36 0.00003 D37 -0.02003 D38 -0.02156 D39 -0.01964 D40 -0.01303 D41 -0.01456 D42 -0.01264 D43 0.02100 D44 -0.01002 D45 0.01245 D46 -0.01856 D47 -0.01886 D48 -0.03258 D49 0.00878 D50 -0.00495 D51 0.01730 D52 0.02949 D53 -0.01016 D54 0.00203 D55 -0.00039 D56 -0.00912 D57 0.01341 D58 0.00468 D59 0.01131 D60 0.00997 D61 0.01506 D62 -0.00334 D63 -0.00468 D64 0.00041 D65 -0.03282 D66 0.03684 D67 -0.02429 D68 0.04537 D69 -0.01822 D70 0.01854 D71 -0.02032 D72 0.00068 D73 0.03744 D74 -0.00142 D75 0.00523 D76 0.04199 D77 0.00313 D78 0.00274 D79 -0.00961 D80 -0.02296 D81 -0.01088 D82 -0.02323 D83 -0.03658 D84 0.01486 D85 0.00250 D86 -0.01084 D87 0.05834 D88 0.03939 D89 0.03642 D90 -0.02500 D91 -0.04338 D92 -0.04426 D93 -0.04708 D94 -0.06545 D95 -0.06634 D96 -0.06623 D97 -0.08460 D98 -0.08549 D99 0.05068 D100 0.09200 D101 0.04631 D102 0.06822 D103 0.10954 D104 0.06385 D105 0.07686 D106 0.11818 D107 0.07249 D108 0.19745 D109 0.20279 D110 0.20886 D111 0.03944 D112 0.04123 D113 0.01856 D114 -0.00099 D115 0.00079 D116 -0.02187 D117 0.05491 D118 0.05670 D119 0.03403 D120 0.02654 D121 0.04191 D122 -0.00123 D123 0.04902 D124 0.02001 D125 0.05018 D126 0.05870 D127 0.02970 D128 0.05986 D129 0.04704 D130 0.01803 D131 0.04819 D132 -0.05968 D133 -0.04345 D134 -0.04653 D135 -0.08117 D136 -0.06733 D137 -0.05624 D138 -0.08054 D139 -0.06670 D140 -0.05561 D141 -0.09247 D142 -0.07863 D143 -0.06754 D144 0.00730 D145 0.01892 D146 0.04544 D147 -0.11698 D148 -0.13345 D149 -0.13554 D150 -0.16768 D151 -0.18415 D152 -0.18624 D153 -0.12444 D154 -0.14091 D155 -0.14300 D156 -0.04479 D157 -0.01470 D158 -0.04908 D159 0.07955 D160 0.08462 D161 0.07574 D162 0.08082 D163 0.08244 D164 0.08752 D165 0.01725 D166 0.00602 D167 0.05084 D168 -0.05061 D169 -0.06799 D170 -0.00432 D171 -0.02169 D172 -0.02626 D173 -0.04363 D174 -0.02182 D175 -0.03547 D176 -0.05160 D177 0.13980 D178 0.13891 D179 0.12710 D180 0.10453 D181 0.11465 D182 0.15219 D183 -0.01524 D184 -0.02095 D185 -0.02485 D186 0.00661 D187 0.00854 D188 -0.00072 D189 0.02400 D190 0.02144 D191 -0.01491 D192 0.07640 D193 0.06931 D194 0.11926 D195 -0.13602 D196 -0.15309 D197 -0.14930 D198 -0.09065 D199 -0.09688 D200 -0.07811 D201 -0.15308 D202 -0.17133 D203 -0.13325 D204 -0.02844 D205 -0.03178 D206 -0.02105 D207 0.02245 D208 0.05439 D209 0.00192 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.07348 0.57770 0.08339 -0.73458 Cosine: 0.772 > 0.710 Length: 1.163 GDIIS step was calculated using 4 of the last 34 vectors. Maximum step size ( 0.173) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.06069526 RMS(Int)= 0.00044185 Iteration 2 RMS(Cart)= 0.00117352 RMS(Int)= 0.00001886 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001886 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05712 -0.00033 0.00006 -0.00004 0.00002 2.05714 R2 2.04193 -0.00080 0.00003 -0.00008 -0.00006 2.04188 R3 2.05384 -0.00045 0.00013 0.00001 0.00014 2.05397 R4 2.04402 -0.00060 0.00007 -0.00008 -0.00001 2.04401 R5 2.04974 0.00025 0.00003 0.00021 0.00024 2.04998 R6 2.08647 -0.00001 -0.00006 -0.00011 -0.00017 2.08630 R7 2.09213 0.00000 0.00006 0.00010 0.00016 2.09229 R8 2.07660 0.00028 -0.00009 0.00001 -0.00008 2.07652 R9 2.07566 -0.00052 0.00018 0.00001 0.00020 2.07586 R10 2.07116 0.00000 0.00009 -0.00012 -0.00002 2.07114 R11 2.07464 0.00013 0.00014 0.00023 0.00037 2.07501 R12 2.07185 -0.00018 0.00012 0.00001 0.00013 2.07198 R13 2.07258 0.00056 -0.00035 0.00020 -0.00015 2.07243 R14 2.07118 0.00003 0.00001 -0.00003 -0.00002 2.07116 R15 2.07941 0.00015 -0.00012 -0.00011 -0.00023 2.07918 R16 2.06760 -0.00044 0.00008 -0.00022 -0.00014 2.06746 R17 2.06731 0.00011 -0.00009 -0.00010 -0.00020 2.06712 R18 2.06565 -0.00008 0.00005 0.00001 0.00005 2.06570 R19 2.06310 0.00009 -0.00003 0.00020 0.00017 2.06327 R20 1.90810 -0.00015 0.00004 0.00006 0.00010 1.90821 R21 1.90818 -0.00029 0.00008 0.00014 0.00022 1.90840 R22 1.90900 -0.00043 0.00013 0.00011 0.00024 1.90924 R23 1.90569 -0.00048 0.00015 0.00015 0.00031 1.90599 R24 1.85122 -0.00013 -0.00010 -0.00044 -0.00054 1.85068 R25 1.84623 -0.00085 0.00011 0.00008 0.00019 1.84641 R26 1.84688 0.00017 0.00002 0.00007 0.00009 1.84698 R27 2.52863 -0.00002 0.00009 0.00013 0.00022 2.52885 R28 2.53585 -0.00019 -0.00001 -0.00007 -0.00008 2.53577 R29 2.46923 0.00175 -0.00039 0.00005 -0.00035 2.46889 R30 2.62385 -0.00023 -0.00009 -0.00069 -0.00078 2.62307 R31 2.63715 0.00124 -0.00019 -0.00012 -0.00032 2.63684 R32 2.66610 -0.00004 0.00005 -0.00000 0.00005 2.66616 R33 2.62040 0.00057 0.00008 0.00011 0.00018 2.62058 R34 2.52535 0.00029 -0.00014 -0.00020 -0.00034 2.52501 R35 2.62295 -0.00061 0.00040 0.00045 0.00085 2.62380 R36 2.54415 0.00009 0.00002 0.00010 0.00012 2.54427 R37 2.56216 0.00014 -0.00014 -0.00019 -0.00033 2.56183 R38 2.52969 0.00005 0.00002 0.00008 0.00010 2.52979 R39 2.85436 0.00020 -0.00006 0.00020 0.00013 2.85449 R40 2.65687 -0.00035 0.00015 -0.00007 0.00008 2.65695 R41 2.55634 -0.00029 0.00007 0.00009 0.00016 2.55650 R42 2.60519 -0.00018 -0.00016 -0.00040 -0.00056 2.60463 R43 2.80383 0.00018 -0.00014 -0.00013 -0.00028 2.80355 R44 2.87024 0.00003 -0.00000 0.00007 0.00006 2.87030 R45 2.60036 0.00057 0.00012 0.00044 0.00056 2.60092 R46 2.32800 -0.00063 0.00009 0.00005 0.00013 2.32814 R47 2.93363 0.00256 0.00003 0.00069 0.00070 2.93433 R48 2.92421 0.00037 -0.00002 0.00059 0.00055 2.92476 R49 2.66348 -0.00312 0.00066 -0.00058 0.00008 2.66357 R50 2.93335 -0.00048 -0.00043 0.00021 -0.00023 2.93312 R51 2.90142 -0.00226 -0.00012 -0.00028 -0.00040 2.90102 R52 2.66503 0.00021 -0.00047 -0.00028 -0.00076 2.66427 R53 2.90017 0.00050 0.00003 0.00016 0.00019 2.90036 R54 2.70346 0.00111 -0.00042 -0.00050 -0.00093 2.70253 R55 2.93821 0.00031 0.00014 -0.00000 0.00012 2.93833 R56 2.65957 0.00223 -0.00040 -0.00072 -0.00111 2.65845 R57 2.86985 0.00176 -0.00087 0.00098 0.00012 2.86997 R58 2.70733 0.00059 -0.00032 -0.00004 -0.00035 2.70699 R59 2.86693 -0.00067 0.00010 0.00080 0.00091 2.86784 R60 2.69385 0.00116 0.00017 0.00113 0.00131 2.69516 R61 2.71236 0.00235 -0.00018 0.00020 0.00002 2.71238 R62 2.68888 -0.00069 0.00008 0.00011 0.00022 2.68911 R63 2.76538 -0.00020 0.00067 0.00073 0.00141 2.76679 R64 2.69945 0.00031 -0.00030 -0.00074 -0.00103 2.69842 R65 2.74026 -0.00079 -0.00009 -0.00036 -0.00045 2.73981 R66 2.75797 -0.00266 -0.00010 -0.00013 -0.00023 2.75774 R67 3.02854 -0.00030 0.00017 0.00023 0.00040 3.02894 R68 1.83744 -0.00016 0.00005 0.00003 0.00008 1.83752 R69 3.03784 -0.00098 0.00035 0.00037 0.00073 3.03857 R70 1.83840 -0.00062 0.00014 0.00004 0.00018 1.83858 R71 3.00894 0.00011 -0.00004 0.00000 -0.00004 3.00890 R72 1.83762 -0.00022 0.00003 -0.00001 0.00002 1.83764 R73 3.03365 0.00003 0.00018 0.00027 0.00045 3.03410 R74 1.83722 -0.00053 0.00011 0.00001 0.00013 1.83735 R75 2.81126 0.00057 -0.00018 -0.00018 -0.00036 2.81091 R76 2.78861 0.00338 -0.00046 -0.00023 -0.00069 2.78792 R77 2.79094 -0.00007 0.00010 0.00003 0.00013 2.79107 R78 3.02293 0.00030 0.00020 0.00018 0.00038 3.02331 R79 3.01171 -0.00113 0.00008 0.00029 0.00037 3.01209 R80 3.00978 -0.00198 -0.00014 -0.00012 -0.00025 3.00953 R81 3.07646 0.00049 -0.00011 -0.00068 -0.00079 3.07567 R82 3.10624 -0.00304 -0.00019 -0.00061 -0.00081 3.10543 A1 2.02184 0.00005 -0.00001 -0.00007 -0.00008 2.02175 A2 2.01192 0.00003 0.00001 -0.00002 -0.00000 2.01192 A3 2.24942 -0.00007 -0.00000 0.00009 0.00009 2.24951 A4 2.17622 0.00024 -0.00090 -0.00117 -0.00207 2.17415 A5 2.12275 -0.00099 0.00083 0.00124 0.00208 2.12483 A6 1.98409 0.00074 0.00007 -0.00009 -0.00001 1.98408 A7 2.02376 -0.00019 0.00015 0.00044 0.00059 2.02435 A8 1.94181 0.00008 -0.00016 -0.00058 -0.00073 1.94108 A9 2.31753 0.00011 0.00001 0.00012 0.00013 2.31767 A10 2.21689 -0.00031 0.00003 -0.00013 -0.00010 2.21680 A11 1.83156 0.00032 0.00005 0.00029 0.00035 1.83191 A12 2.23469 -0.00001 -0.00009 -0.00017 -0.00026 2.23442 A13 2.07171 0.00010 -0.00019 -0.00044 -0.00063 2.07109 A14 2.13526 0.00031 0.00001 0.00014 0.00015 2.13541 A15 2.07607 -0.00041 0.00018 0.00030 0.00048 2.07655 A16 2.06257 0.00010 -0.00007 -0.00005 -0.00012 2.06245 A17 2.06451 0.00011 -0.00002 0.00003 0.00002 2.06453 A18 2.15597 -0.00020 0.00008 0.00002 0.00010 2.15607 A19 2.14294 0.00018 -0.00009 0.00026 0.00017 2.14311 A20 2.00152 0.00005 0.00009 0.00007 0.00016 2.00168 A21 2.13849 -0.00023 -0.00000 -0.00032 -0.00032 2.13817 A22 2.07130 0.00046 -0.00020 0.00027 0.00007 2.07137 A23 2.04470 -0.00038 0.00004 -0.00043 -0.00039 2.04430 A24 2.16714 -0.00007 0.00016 0.00016 0.00032 2.16746 A25 2.02392 0.00031 -0.00010 0.00015 0.00006 2.02398 A26 2.12462 -0.00020 -0.00004 -0.00033 -0.00038 2.12424 A27 2.13461 -0.00011 0.00013 0.00018 0.00031 2.13492 A28 2.01720 0.00001 0.00011 -0.00025 -0.00014 2.01706 A29 2.16022 -0.00002 -0.00002 0.00028 0.00025 2.16047 A30 2.10563 0.00001 -0.00010 -0.00003 -0.00013 2.10550 A31 1.82987 0.00010 -0.00006 0.00007 0.00001 1.82988 A32 1.91940 -0.00025 0.00029 -0.00000 0.00029 1.91969 A33 1.92853 0.00011 -0.00025 0.00018 -0.00007 1.92846 A34 1.92101 0.00002 -0.00011 -0.00003 -0.00014 1.92087 A35 1.94363 -0.00025 0.00031 -0.00013 0.00018 1.94381 A36 1.91972 0.00024 -0.00017 -0.00008 -0.00026 1.91946 A37 1.93045 -0.00067 -0.00105 -0.00143 -0.00245 1.92800 A38 1.95178 0.00057 -0.00041 0.00044 0.00007 1.95184 A39 1.94175 -0.00030 0.00010 -0.00071 -0.00064 1.94112 A40 1.77277 -0.00067 0.00091 0.00071 0.00150 1.77427 A41 1.96972 0.00164 0.00045 0.00093 0.00141 1.97113 A42 1.89105 -0.00056 0.00008 0.00025 0.00036 1.89141 A43 1.90596 0.00095 -0.00036 -0.00052 -0.00088 1.90508 A44 1.91542 0.00025 0.00079 -0.00160 -0.00081 1.91461 A45 1.89361 -0.00013 0.00074 -0.00027 0.00046 1.89407 A46 1.77744 0.00046 -0.00034 -0.00068 -0.00105 1.77639 A47 1.97339 0.00003 0.00043 0.00201 0.00246 1.97585 A48 1.99467 -0.00142 -0.00130 0.00093 -0.00035 1.99432 A49 1.91962 -0.00056 -0.00121 -0.00041 -0.00161 1.91801 A50 1.91666 -0.00016 -0.00034 0.00048 0.00016 1.91682 A51 1.90123 -0.00021 0.00050 0.00015 0.00062 1.90185 A52 1.79050 0.00056 0.00154 0.00232 0.00377 1.79427 A53 2.02627 0.00125 -0.00086 -0.00082 -0.00165 2.02462 A54 1.90563 -0.00091 0.00042 -0.00158 -0.00111 1.90452 A55 1.93562 0.00013 -0.00053 0.00101 0.00048 1.93610 A56 1.93738 0.00047 -0.00090 0.00051 -0.00037 1.93701 A57 1.95378 0.00009 0.00104 -0.00008 0.00094 1.95472 A58 1.79866 -0.00010 -0.00013 -0.00077 -0.00095 1.79770 A59 1.93862 -0.00030 0.00107 0.00229 0.00338 1.94199 A60 1.89356 -0.00031 -0.00066 -0.00309 -0.00373 1.88983 A61 1.89339 -0.00071 -0.00011 -0.00087 -0.00098 1.89241 A62 1.92284 0.00138 0.00042 0.00048 0.00088 1.92372 A63 1.91581 0.00076 0.00088 -0.00032 0.00057 1.91638 A64 1.97523 0.00136 0.00056 0.00177 0.00235 1.97758 A65 1.87975 -0.00012 0.00028 0.00014 0.00035 1.88010 A66 1.87595 -0.00270 -0.00200 -0.00123 -0.00320 1.87275 A67 1.89735 -0.00038 -0.00102 0.00016 -0.00087 1.89648 A68 1.91796 -0.00117 0.00097 0.00063 0.00160 1.91956 A69 1.92393 -0.00001 -0.00030 0.00013 -0.00016 1.92377 A70 1.98001 -0.00151 0.00031 0.00252 0.00284 1.98286 A71 1.80789 0.00029 0.00064 -0.00132 -0.00069 1.80719 A72 1.93381 0.00285 -0.00068 -0.00221 -0.00288 1.93093 A73 1.92102 0.00013 0.00106 0.00094 0.00200 1.92301 A74 1.86827 0.00054 0.00014 0.00004 0.00017 1.86844 A75 1.96268 -0.00020 0.00046 -0.00051 -0.00004 1.96264 A76 2.02370 -0.00033 -0.00094 -0.00121 -0.00214 2.02157 A77 1.80080 -0.00041 0.00013 0.00061 0.00069 1.80149 A78 1.88927 0.00021 -0.00085 0.00009 -0.00074 1.88853 A79 1.88872 -0.00025 0.00025 -0.00002 0.00023 1.88895 A80 1.92766 0.00040 -0.00076 0.00007 -0.00070 1.92696 A81 1.90508 -0.00021 0.00031 0.00061 0.00093 1.90601 A82 1.98731 -0.00042 -0.00085 -0.00140 -0.00223 1.98507 A83 1.86740 -0.00015 0.00063 0.00025 0.00084 1.86824 A84 1.88557 0.00061 0.00051 0.00057 0.00110 1.88667 A85 1.91155 -0.00055 0.00065 0.00050 0.00115 1.91271 A86 1.94194 0.00487 0.00092 0.00157 0.00249 1.94443 A87 1.88524 -0.00023 0.00109 -0.00226 -0.00117 1.88407 A88 1.92920 -0.00306 -0.00100 -0.00104 -0.00205 1.92715 A89 1.90904 0.00188 -0.00093 0.00125 0.00030 1.90934 A90 1.88595 -0.00287 -0.00071 -0.00004 -0.00076 1.88519 A91 1.91205 -0.00067 0.00009 0.00033 0.00043 1.91248 A92 1.91478 0.00524 -0.00136 -0.00162 -0.00297 1.91181 A93 1.86888 0.00403 0.00042 -0.00176 -0.00134 1.86753 A94 1.93112 -0.00198 0.00169 0.00186 0.00356 1.93468 A95 1.89543 0.00129 -0.00152 0.00027 -0.00127 1.89416 A96 1.94036 -0.00772 0.00064 0.00081 0.00144 1.94180 A97 1.93901 0.00022 -0.00005 -0.00008 -0.00013 1.93888 A98 2.06555 0.00026 0.00006 0.00012 0.00018 2.06573 A99 1.81992 -0.00104 0.00019 0.00044 0.00062 1.82055 A100 1.84725 -0.00011 -0.00016 -0.00005 -0.00023 1.84702 A101 2.23563 -0.00260 -0.00014 -0.00185 -0.00202 2.23362 A102 2.19309 0.00269 -0.00006 0.00105 0.00094 2.19403 A103 2.04612 0.00046 -0.00027 0.00012 -0.00016 2.04596 A104 2.10310 0.00145 0.00013 0.00192 0.00204 2.10514 A105 2.07318 -0.00188 -0.00053 -0.00271 -0.00324 2.06994 A106 2.07062 -0.00019 -0.00011 -0.00069 -0.00080 2.06982 A107 2.05454 -0.00005 -0.00008 -0.00030 -0.00038 2.05416 A108 2.07812 0.00022 0.00006 0.00006 0.00012 2.07824 A109 2.06015 0.00006 -0.00073 -0.00139 -0.00227 2.05788 A110 2.03497 -0.00005 -0.00059 -0.00148 -0.00222 2.03275 A111 2.14092 -0.00018 -0.00062 -0.00172 -0.00249 2.13843 A112 1.95177 0.00013 -0.00002 -0.00009 -0.00011 1.95166 A113 1.94301 0.00025 0.00002 0.00022 0.00024 1.94325 A114 1.99292 -0.00010 0.00010 -0.00015 -0.00005 1.99287 A115 1.91455 -0.00011 -0.00020 0.00010 -0.00010 1.91445 A116 1.91447 0.00140 0.00020 0.00150 0.00164 1.91611 A117 1.87356 -0.00052 -0.00039 0.00193 0.00149 1.87505 A118 1.86335 -0.00257 0.00097 -0.00101 -0.00004 1.86331 A119 1.89639 -0.00275 -0.00013 -0.00137 -0.00149 1.89490 A120 1.86289 0.00144 0.00213 0.00435 0.00648 1.86937 A121 2.14751 0.00154 -0.00092 -0.00174 -0.00266 2.14486 A122 2.10804 -0.00706 0.00225 0.00392 0.00617 2.11421 A123 2.11394 -0.01343 0.00089 0.00168 0.00256 2.11650 A124 2.26406 -0.02322 -0.00151 -0.00311 -0.00462 2.25943 A125 1.79064 0.00063 -0.00025 0.00031 0.00006 1.79070 A126 2.02417 -0.00043 0.00014 -0.00008 0.00006 2.02423 A127 1.78008 -0.00069 0.00014 -0.00018 -0.00004 1.78003 A128 2.01723 -0.00058 0.00059 0.00064 0.00122 2.01845 A129 1.79202 0.00034 -0.00063 -0.00034 -0.00097 1.79105 A130 2.02385 0.00078 -0.00011 -0.00038 -0.00049 2.02336 A131 2.00081 0.00033 0.00101 0.00002 0.00103 2.00184 A132 1.79689 -0.00011 -0.00015 -0.00031 -0.00046 1.79644 A133 1.80901 -0.00153 -0.00039 -0.00179 -0.00217 1.80684 A134 2.04633 -0.00367 -0.00054 0.00075 0.00020 2.04653 A135 1.98480 -0.00327 0.00004 -0.00014 -0.00010 1.98470 A136 1.79648 0.00939 -0.00007 0.00129 0.00123 1.79770 A137 2.03892 -0.00102 -0.00003 -0.00047 -0.00050 2.03842 A138 1.79333 0.00675 0.00011 0.00110 0.00121 1.79453 A139 1.71314 0.00650 -0.00010 -0.00102 -0.00112 1.71202 A140 2.05153 0.00049 -0.00039 0.00055 0.00017 2.05169 A141 1.98986 0.00093 0.00020 0.00112 0.00132 1.99118 A142 1.83396 -0.01348 0.00028 -0.00165 -0.00137 1.83259 D1 3.14029 0.00031 -0.00080 0.00016 -0.00065 3.13965 D2 0.00335 -0.00022 -0.00026 -0.00104 -0.00131 0.00204 D3 -3.13943 -0.00029 0.00044 -0.00037 0.00007 -3.13935 D4 -0.00246 0.00024 -0.00010 0.00083 0.00073 -0.00173 D5 -3.11312 -0.00043 -0.00054 0.00203 0.00148 -3.11164 D6 0.01192 -0.00044 0.00077 0.00047 0.00125 0.01317 D7 3.10893 0.00039 0.00056 -0.00106 -0.00050 3.10843 D8 0.09168 0.00031 0.00401 0.00612 0.01012 0.10180 D9 -0.01668 0.00039 -0.00070 0.00047 -0.00022 -0.01690 D10 -3.03393 0.00031 0.00276 0.00764 0.01039 -3.02354 D11 -0.00470 0.00011 -0.00019 0.00174 0.00155 -0.00315 D12 -3.13719 0.00010 -0.00004 0.00250 0.00247 -3.13472 D13 3.12533 -0.00009 0.00000 0.00079 0.00079 3.12613 D14 -0.00715 -0.00010 0.00016 0.00156 0.00171 -0.00544 D15 0.00540 -0.00010 -0.00021 -0.00188 -0.00209 0.00332 D16 -3.11787 -0.00011 -0.00045 -0.00190 -0.00235 -3.12022 D17 -3.12151 0.00016 -0.00046 -0.00067 -0.00112 -3.12263 D18 0.03840 0.00014 -0.00069 -0.00069 -0.00138 0.03702 D19 -0.00262 0.00033 -0.00056 -0.00127 -0.00183 -0.00445 D20 3.12481 0.00008 -0.00032 -0.00243 -0.00275 3.12205 D21 0.00052 0.00003 0.00040 -0.00034 0.00006 0.00058 D22 3.13094 0.00005 0.00022 -0.00127 -0.00106 3.12988 D23 0.01347 -0.00016 0.00029 -0.00118 -0.00089 0.01258 D24 3.03465 -0.00056 -0.00306 -0.00839 -0.01146 3.02319 D25 -3.11889 -0.00017 0.00044 -0.00041 0.00003 -3.11885 D26 -0.09771 -0.00057 -0.00290 -0.00762 -0.01054 -0.10825 D27 -0.00233 -0.00005 0.00034 0.00077 0.00111 -0.00122 D28 3.12157 -0.00003 0.00057 0.00080 0.00136 3.12294 D29 -2.95122 0.00006 -0.00035 -0.00017 -0.00052 -2.95174 D30 -0.23367 -0.00005 -0.00071 -0.00266 -0.00337 -0.23704 D31 0.20873 0.00004 -0.00058 -0.00019 -0.00077 0.20796 D32 2.92629 -0.00006 -0.00095 -0.00268 -0.00362 2.92267 D33 -0.00283 0.00012 -0.00023 0.00011 -0.00012 -0.00295 D34 -3.11990 0.00003 -0.00003 -0.00054 -0.00057 -3.12047 D35 3.12119 0.00018 -0.00065 0.00015 -0.00050 3.12070 D36 0.00412 0.00009 -0.00045 -0.00049 -0.00094 0.00318 D37 -0.91991 0.00016 0.00071 0.00262 0.00334 -0.91658 D38 1.08759 0.00015 0.00075 0.00269 0.00344 1.09103 D39 -3.04775 0.00002 0.00095 0.00245 0.00340 -3.04435 D40 2.23927 0.00010 0.00114 0.00258 0.00371 2.24298 D41 -2.03642 0.00010 0.00117 0.00264 0.00382 -2.03260 D42 0.11143 -0.00003 0.00137 0.00241 0.00378 0.11521 D43 3.02689 -0.00016 -0.00066 -0.00206 -0.00273 3.02417 D44 0.25714 0.00017 0.00143 0.00051 0.00195 0.25909 D45 -0.13738 -0.00007 -0.00085 -0.00146 -0.00231 -0.13969 D46 -2.90713 0.00026 0.00124 0.00111 0.00236 -2.90477 D47 -0.02208 0.00014 0.00081 0.00121 0.00202 -0.02006 D48 3.11135 0.00027 -0.00020 0.00120 0.00101 3.11236 D49 3.13014 -0.00003 0.00094 0.00106 0.00200 3.13214 D50 -0.01962 0.00010 -0.00006 0.00105 0.00099 -0.01863 D51 -2.98550 -0.00018 0.00125 0.00104 0.00228 -2.98322 D52 -0.20917 0.00022 -0.00068 -0.00048 -0.00115 -0.21033 D53 0.14561 -0.00001 0.00112 0.00119 0.00230 0.14792 D54 2.92194 0.00039 -0.00082 -0.00033 -0.00113 2.92081 D55 -3.14135 0.00013 -0.00137 0.00054 -0.00083 3.14100 D56 0.01792 0.00016 -0.00090 0.00116 0.00026 0.01818 D57 0.00845 -0.00000 -0.00037 0.00055 0.00018 0.00864 D58 -3.11546 0.00002 0.00011 0.00116 0.00127 -3.11418 D59 -2.22619 0.00002 -0.00121 -0.00271 -0.00392 -2.23011 D60 2.03072 -0.00003 -0.00117 -0.00283 -0.00400 2.02672 D61 -0.10379 -0.00006 -0.00112 -0.00265 -0.00377 -0.10756 D62 0.90672 0.00016 -0.00228 -0.00272 -0.00499 0.90172 D63 -1.11956 0.00012 -0.00224 -0.00284 -0.00507 -1.12463 D64 3.02912 0.00009 -0.00219 -0.00266 -0.00484 3.02428 D65 3.03053 -0.00017 -0.00251 -0.00514 -0.00762 3.02291 D66 0.22082 0.00039 0.00498 0.01077 0.01572 0.23654 D67 -0.12814 -0.00020 -0.00296 -0.00573 -0.00867 -0.13681 D68 -2.93786 0.00037 0.00452 0.01018 0.01467 -2.92319 D69 -0.56552 0.00013 0.00681 0.00820 0.01501 -0.55051 D70 -2.60402 0.00026 0.00691 0.00663 0.01357 -2.59045 D71 1.60279 0.00034 0.00579 0.00742 0.01323 1.61602 D72 1.50876 0.00013 0.00636 0.00846 0.01482 1.52358 D73 -0.52974 0.00027 0.00647 0.00689 0.01338 -0.51636 D74 -2.60612 0.00035 0.00534 0.00769 0.01304 -2.59308 D75 -2.75356 -0.00020 0.00716 0.00956 0.01670 -2.73685 D76 1.49113 -0.00006 0.00726 0.00799 0.01526 1.50639 D77 -0.58525 0.00001 0.00614 0.00878 0.01492 -0.57032 D78 -1.94679 -0.00009 -0.00718 -0.00719 -0.01438 -1.96117 D79 0.19272 0.00207 -0.00635 -0.00602 -0.01238 0.18034 D80 2.26379 -0.00054 -0.00831 -0.00641 -0.01472 2.24907 D81 2.27741 0.00082 -0.00628 -0.00612 -0.01240 2.26502 D82 -1.86626 0.00298 -0.00545 -0.00495 -0.01040 -1.87665 D83 0.20481 0.00036 -0.00741 -0.00534 -0.01273 0.19207 D84 0.19953 -0.00047 -0.00726 -0.00763 -0.01489 0.18464 D85 2.33904 0.00168 -0.00644 -0.00646 -0.01289 2.32615 D86 -1.87308 -0.00093 -0.00839 -0.00685 -0.01523 -1.88831 D87 -0.81592 -0.00002 -0.00034 0.00368 0.00334 -0.81258 D88 1.36599 0.00012 -0.00132 0.00193 0.00066 1.36665 D89 -2.96830 -0.00016 0.00005 0.00342 0.00342 -2.96487 D90 0.45267 0.00011 -0.00059 0.01283 0.01224 0.46492 D91 -1.62155 -0.00045 0.00079 0.01219 0.01298 -1.60856 D92 2.63713 0.00010 0.00115 0.01518 0.01633 2.65346 D93 2.47745 0.00099 -0.00000 0.01048 0.01046 2.48791 D94 0.40323 0.00044 0.00138 0.00983 0.01120 0.41443 D95 -1.62128 0.00098 0.00173 0.01282 0.01455 -1.60673 D96 -1.65733 -0.00042 -0.00156 0.01222 0.01066 -1.64667 D97 2.55164 -0.00097 -0.00018 0.01158 0.01140 2.56304 D98 0.52713 -0.00043 0.00017 0.01457 0.01474 0.54188 D99 -2.90381 0.00106 -0.00123 -0.00630 -0.00753 -2.91134 D100 -0.76444 -0.00174 -0.00051 -0.00366 -0.00418 -0.76862 D101 1.33341 0.00110 -0.00075 -0.00585 -0.00661 1.32680 D102 1.36152 -0.00035 -0.00097 -0.00472 -0.00568 1.35584 D103 -2.78229 -0.00315 -0.00025 -0.00208 -0.00233 -2.78462 D104 -0.68444 -0.00031 -0.00050 -0.00427 -0.00476 -0.68920 D105 -0.77235 0.00008 -0.00059 -0.00721 -0.00779 -0.78014 D106 1.36703 -0.00273 0.00013 -0.00458 -0.00445 1.36258 D107 -2.81831 0.00011 -0.00012 -0.00676 -0.00687 -2.82518 D108 2.42027 -0.00026 0.00087 0.00683 0.00770 2.42797 D109 -1.74593 0.00087 0.00122 0.00728 0.00851 -1.73742 D110 0.27692 0.00050 0.00019 0.00846 0.00865 0.28557 D111 2.83055 -0.00020 -0.00410 -0.00780 -0.01189 2.81866 D112 0.70728 -0.00079 -0.00444 -0.00771 -0.01215 0.69513 D113 -1.35461 -0.00060 -0.00298 -0.00760 -0.01058 -1.36519 D114 -1.41202 -0.00063 -0.00484 -0.00687 -0.01171 -1.42373 D115 2.74789 -0.00122 -0.00518 -0.00678 -0.01197 2.73592 D116 0.68601 -0.00103 -0.00372 -0.00667 -0.01041 0.67560 D117 0.74705 0.00070 -0.00476 -0.00731 -0.01206 0.73498 D118 -1.37622 0.00011 -0.00510 -0.00722 -0.01233 -1.38855 D119 2.84508 0.00030 -0.00364 -0.00711 -0.01076 2.83432 D120 1.22658 -0.00006 -0.00812 -0.01478 -0.02291 1.20368 D121 -0.95118 -0.00008 -0.00625 -0.01373 -0.02001 -0.97119 D122 -2.96357 -0.00092 -0.00798 -0.01506 -0.02301 -2.98658 D123 2.16027 -0.00005 -0.00175 -0.01354 -0.01528 2.14499 D124 0.00982 -0.00010 -0.00037 -0.01266 -0.01303 -0.00321 D125 -2.07216 -0.00051 -0.00093 -0.01270 -0.01363 -2.08579 D126 -2.04993 0.00026 -0.00288 -0.01254 -0.01543 -2.06535 D127 2.08281 0.00022 -0.00150 -0.01167 -0.01318 2.06964 D128 0.00083 -0.00019 -0.00206 -0.01171 -0.01378 -0.01294 D129 0.00652 -0.00026 -0.00202 -0.01167 -0.01368 -0.00717 D130 -2.14393 -0.00031 -0.00064 -0.01079 -0.01143 -2.15536 D131 2.05728 -0.00072 -0.00119 -0.01083 -0.01203 2.04524 D132 1.39004 0.00038 -0.00512 -0.00916 -0.01428 1.37576 D133 -0.78420 0.00037 -0.00598 -0.01216 -0.01818 -0.80237 D134 -2.74929 0.00082 -0.00603 -0.01072 -0.01671 -2.76600 D135 0.91699 0.00050 0.00323 0.00044 0.00368 0.92067 D136 3.04489 0.00102 0.00401 0.00143 0.00543 3.05032 D137 -1.14986 -0.00027 0.00181 0.00231 0.00413 -1.14573 D138 -1.20606 -0.00053 0.00269 -0.00001 0.00266 -1.20341 D139 0.92184 -0.00002 0.00347 0.00097 0.00441 0.92625 D140 3.01027 -0.00130 0.00127 0.00186 0.00311 3.01338 D141 3.00386 0.00059 0.00333 -0.00041 0.00294 3.00681 D142 -1.15142 0.00110 0.00411 0.00057 0.00470 -1.14673 D143 0.93701 -0.00019 0.00191 0.00146 0.00339 0.94040 D144 -1.82287 -0.00043 0.00503 0.00255 0.00760 -1.81527 D145 0.23532 -0.00093 0.00554 0.00141 0.00694 0.24226 D146 2.36896 -0.00092 0.00521 0.00289 0.00811 2.37708 D147 -2.57202 -0.00043 0.00995 0.01182 0.02178 -2.55024 D148 1.59952 -0.00175 0.00962 0.01127 0.02090 1.62042 D149 -0.50818 0.00311 0.01001 0.00912 0.01913 -0.48905 D150 1.58323 0.00197 0.01035 0.00940 0.01974 1.60297 D151 -0.52841 0.00065 0.01001 0.00885 0.01886 -0.50955 D152 -2.63611 0.00552 0.01041 0.00670 0.01709 -2.61902 D153 -0.44161 0.00066 0.00979 0.01094 0.02074 -0.42087 D154 -2.55325 -0.00066 0.00946 0.01039 0.01986 -2.53339 D155 1.62223 0.00421 0.00985 0.00824 0.01809 1.64033 D156 -1.30821 0.00019 -0.00010 -0.00246 -0.00256 -1.31077 D157 0.71906 -0.00011 -0.00107 -0.00292 -0.00400 0.71505 D158 2.84805 -0.00024 -0.00066 -0.00186 -0.00254 2.84552 D159 3.09612 0.00013 0.00978 0.01083 0.02062 3.11674 D160 0.10190 0.00032 0.01389 0.01946 0.03335 0.13525 D161 -1.03594 0.00050 0.01063 0.01126 0.02190 -1.01405 D162 2.25302 0.00070 0.01474 0.01989 0.03463 2.28765 D163 0.97648 -0.00006 0.00963 0.01136 0.02099 0.99747 D164 -2.01774 0.00013 0.01373 0.01999 0.03372 -1.98402 D165 1.48898 0.00091 0.00051 0.00459 0.00511 1.49409 D166 -0.58025 0.00110 -0.00104 0.00336 0.00234 -0.57791 D167 -2.73390 0.00160 0.00041 0.00439 0.00482 -2.72909 D168 1.60212 0.00035 0.00438 0.01125 0.01563 1.61775 D169 -1.16197 0.00017 0.00646 0.01325 0.01970 -1.14227 D170 -2.55198 0.00002 0.00351 0.01028 0.01381 -2.53817 D171 0.96712 -0.00015 0.00559 0.01227 0.01788 0.98500 D172 -0.48035 -0.00001 0.00413 0.01012 0.01424 -0.46611 D173 3.03875 -0.00018 0.00621 0.01212 0.01831 3.05706 D174 1.59034 0.00006 0.00292 0.00958 0.01250 1.60284 D175 -0.44965 0.00055 0.00213 0.00916 0.01129 -0.43836 D176 -2.59614 0.00079 0.00248 0.01036 0.01285 -2.58329 D177 2.06993 0.00472 0.00478 0.01300 0.01778 2.08771 D178 -0.00945 0.00445 0.00388 0.01301 0.01690 0.00745 D179 -2.11056 0.00878 0.00610 0.01357 0.01966 -2.09090 D180 -1.92837 -0.00282 -0.00753 -0.00859 -0.01613 -1.94449 D181 0.13489 -0.00073 -0.00802 -0.00902 -0.01702 0.11787 D182 2.26348 -0.00726 -0.00651 -0.00599 -0.01251 2.25097 D183 2.94581 -0.00036 0.00019 -0.00026 -0.00007 2.94574 D184 0.73027 0.00017 -0.00046 -0.00126 -0.00172 0.72855 D185 -1.48558 -0.00002 -0.00051 -0.00058 -0.00110 -1.48668 D186 -1.68190 0.00010 0.00106 0.00255 0.00361 -1.67829 D187 0.53808 -0.00034 0.00142 0.00309 0.00451 0.54259 D188 2.75870 0.00055 0.00117 0.00275 0.00392 2.76262 D189 3.13863 0.00010 -0.00018 0.00056 0.00038 3.13901 D190 0.89613 0.00467 -0.00004 -0.00017 -0.00020 0.89592 D191 -0.97114 -0.00492 0.00020 -0.00090 -0.00069 -0.97183 D192 0.06273 0.00023 0.00275 0.00656 0.00931 0.07204 D193 -2.20998 -0.00545 0.00320 0.00522 0.00842 -2.20156 D194 2.19576 0.00535 0.00292 0.00699 0.00991 2.20567 D195 -3.13361 0.00027 -0.00137 0.00223 0.00086 -3.13276 D196 -1.28289 0.00083 -0.00178 0.00241 0.00063 -1.28226 D197 0.93351 0.00086 -0.00159 0.00271 0.00113 0.93464 D198 2.85329 -0.00115 -0.01087 -0.02014 -0.03101 2.82228 D199 0.63948 0.00098 -0.01171 -0.02041 -0.03212 0.60736 D200 -1.55310 0.00012 -0.01135 -0.02175 -0.03310 -1.58620 D201 2.52952 0.00437 -0.00788 -0.01171 -0.01959 2.50993 D202 0.26453 -0.00048 -0.00765 -0.01243 -0.02008 0.24444 D203 -1.96966 0.00965 -0.00788 -0.01293 -0.02081 -1.99046 D204 -2.22489 -0.00011 -0.00261 -0.00065 -0.00326 -2.22815 D205 -0.04115 -0.00276 -0.00160 -0.00198 -0.00357 -0.04472 D206 2.19071 -0.00255 -0.00231 -0.00017 -0.00248 2.18823 D207 2.83221 -0.00298 0.00260 0.01075 0.01336 2.84557 D208 -1.28236 0.00038 0.00260 0.01008 0.01267 -1.26969 D209 0.98853 -0.00919 0.00246 0.01029 0.01274 1.00127 Item Value Threshold Converged? Maximum Force 0.023219 0.002500 NO RMS Force 0.002216 0.001667 NO Maximum Displacement 0.259324 0.010000 NO RMS Displacement 0.060749 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.958898 -5.253665 -3.230089 2 1 0 -1.296518 -0.746622 0.520487 3 1 0 8.696913 1.636021 0.758823 4 1 0 6.314642 1.959307 0.353034 5 1 0 5.602889 -2.169034 0.276928 6 1 0 9.508467 -0.741154 0.259782 7 1 0 9.072147 -0.664467 1.955313 8 1 0 -4.957611 1.736516 1.086477 9 1 0 2.751359 0.631570 2.240411 10 1 0 -3.554480 -0.168309 1.315020 11 1 0 3.791237 -1.312483 1.417283 12 1 0 -4.844926 1.743565 -1.780737 13 1 0 2.189727 1.451023 -0.648484 14 1 0 -4.666096 -1.307825 -1.296162 15 1 0 4.430604 -0.097635 -1.166694 16 1 0 -3.778377 3.543094 -0.466221 17 1 0 -2.624704 2.373574 0.238956 18 1 0 3.205918 3.354075 1.432519 19 1 0 1.509334 2.824856 1.600987 20 1 0 0.292589 -6.117718 -2.103419 21 1 0 0.835843 -4.802692 -1.107856 22 1 0 9.479504 -4.401457 1.041608 23 1 0 9.912263 -2.745645 1.292520 24 1 0 -6.921021 0.786119 0.621945 25 1 0 0.616016 0.417438 0.485190 26 1 0 1.817722 -1.695792 0.027208 27 6 0 -3.243996 -4.721166 -2.605273 28 6 0 -1.540472 -1.626093 -0.057901 29 6 0 -1.440922 -3.484578 -1.088283 30 6 0 -2.721760 -2.991795 -1.340541 31 6 0 -1.123920 -4.719932 -1.691577 32 6 0 8.042000 0.769646 0.715592 33 6 0 6.738274 0.973553 0.490079 34 6 0 6.304014 -1.363232 0.466402 35 6 0 7.600426 -1.671908 0.699234 36 6 0 7.934428 -3.117396 0.697297 37 6 0 8.647141 -0.596845 0.935180 38 6 0 -5.038393 1.028974 0.249623 39 6 0 2.428559 0.400754 1.216096 40 6 0 -4.389458 -0.331120 0.623994 41 6 0 3.359616 -0.689997 0.622347 42 6 0 -4.175040 1.465418 -0.958499 43 6 0 2.722178 1.596471 0.299173 44 6 0 -3.858335 -0.837124 -0.724149 45 6 0 4.461117 0.142028 -0.093292 46 6 0 -3.231190 2.611726 -0.639686 47 6 0 2.344331 2.935071 0.906193 48 7 0 -3.669671 -3.561711 -2.090227 49 7 0 -2.054453 -5.323612 -2.454723 50 7 0 -0.719508 -2.617499 -0.281552 51 7 0 -2.782710 -1.785083 -0.656482 52 7 0 5.806410 -0.078130 0.440906 53 7 0 0.074488 -5.328031 -1.513097 54 7 0 9.255530 -3.422137 0.934256 55 8 0 -6.920516 -2.443961 2.657838 56 8 0 -5.083579 -1.068936 3.664801 57 8 0 -0.316515 2.473732 -3.165573 58 8 0 1.004221 6.145965 -0.635540 59 8 0 7.113167 -4.010021 0.481505 60 8 0 -7.035098 0.164239 2.424054 61 8 0 -0.272215 1.641614 -0.720106 62 8 0 -0.109129 4.711415 1.261744 63 8 0 -3.369858 0.345867 -1.346151 64 8 0 4.130871 1.519094 0.090129 65 8 0 -6.373882 0.900040 -0.182271 66 8 0 1.072720 0.015657 1.249833 67 8 0 2.690125 -1.460747 -0.345533 68 8 0 -5.268080 -1.313155 1.179756 69 8 0 -2.363629 2.809754 -1.784314 70 8 0 1.965763 3.895700 -0.125081 71 8 0 -0.302017 4.176368 -1.295509 72 15 0 -6.165807 -1.041668 2.475888 73 15 0 -0.781765 2.663142 -1.654645 74 15 0 0.602158 4.713219 -0.032668 75 1 0 -7.724266 -2.495227 2.112982 76 1 0 -5.408447 -0.595450 4.450216 77 1 0 -0.658403 3.149661 -3.775383 78 1 0 0.766812 6.845634 -0.003533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0667419 0.0308584 0.0243291 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7465.2862378180 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62711476 A.U. after 11 cycles Convg = 0.8164D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028460277 RMS 0.002719286 Step number 35 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.73D-01 DXMaxT set to 2.45D-01 Eigenvalues --- -0.13105 0.00053 0.00373 0.00424 0.00449 Eigenvalues --- 0.00598 0.00725 0.00906 0.01027 0.01338 Eigenvalues --- 0.01491 0.01526 0.01755 0.01835 0.01866 Eigenvalues --- 0.01988 0.02000 0.02102 0.02156 0.02198 Eigenvalues --- 0.02230 0.02275 0.02291 0.02329 0.02385 Eigenvalues --- 0.02471 0.02563 0.02606 0.02692 0.02720 Eigenvalues --- 0.02862 0.02877 0.02904 0.03129 0.03201 Eigenvalues --- 0.03356 0.03537 0.03594 0.03739 0.03793 Eigenvalues --- 0.03929 0.04131 0.04313 0.04467 0.04565 Eigenvalues --- 0.04856 0.04873 0.04906 0.05027 0.05088 Eigenvalues --- 0.05121 0.05214 0.05327 0.05472 0.05493 Eigenvalues --- 0.05520 0.05525 0.05562 0.05619 0.05694 Eigenvalues --- 0.05715 0.05825 0.05929 0.06031 0.06069 Eigenvalues --- 0.06224 0.06583 0.06760 0.07063 0.07128 Eigenvalues --- 0.07637 0.07774 0.08036 0.08312 0.08554 Eigenvalues --- 0.08782 0.09930 0.10382 0.10674 0.10907 Eigenvalues --- 0.11099 0.11682 0.12091 0.13042 0.13813 Eigenvalues --- 0.14100 0.14226 0.14366 0.14405 0.14693 Eigenvalues --- 0.15032 0.15233 0.15484 0.15777 0.15843 Eigenvalues --- 0.15937 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16002 0.16008 0.16013 0.16044 Eigenvalues --- 0.16059 0.16176 0.16314 0.16351 0.16793 Eigenvalues --- 0.16976 0.17657 0.18191 0.18586 0.18909 Eigenvalues --- 0.19455 0.19885 0.20217 0.20421 0.21412 Eigenvalues --- 0.21603 0.21737 0.21924 0.22124 0.22201 Eigenvalues --- 0.22588 0.22924 0.23161 0.23312 0.23467 Eigenvalues --- 0.23552 0.23758 0.24273 0.24462 0.24679 Eigenvalues --- 0.24936 0.24986 0.24998 0.25015 0.25048 Eigenvalues --- 0.25168 0.25413 0.25599 0.26094 0.27320 Eigenvalues --- 0.27767 0.28113 0.28509 0.29008 0.29222 Eigenvalues --- 0.33766 0.33917 0.33947 0.34064 0.34098 Eigenvalues --- 0.34121 0.34232 0.34240 0.34294 0.34346 Eigenvalues --- 0.34359 0.34378 0.34461 0.34483 0.34626 Eigenvalues --- 0.35750 0.36949 0.37256 0.38131 0.38398 Eigenvalues --- 0.39590 0.39826 0.40153 0.40466 0.41577 Eigenvalues --- 0.41822 0.42803 0.43245 0.43972 0.44558 Eigenvalues --- 0.44880 0.48385 0.48496 0.48734 0.49408 Eigenvalues --- 0.49468 0.50380 0.50553 0.50946 0.51311 Eigenvalues --- 0.51680 0.51748 0.52048 0.53071 0.53368 Eigenvalues --- 0.53816 0.55135 0.55469 0.55828 0.56564 Eigenvalues --- 0.57510 0.58139 0.60846 0.61102 0.61134 Eigenvalues --- 0.61691 0.61901 0.64428 0.64897 0.71474 Eigenvalues --- 0.76680 0.76811 0.76869 0.78024 0.84097 Eigenvalues --- 0.89850 0.91926 0.94102 0.94698 0.95902 Eigenvalues --- 0.98260 0.99370 0.99511 0.99819 1.00433 Eigenvalues --- 1.01049 1.11424 7.357021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.131049 Eigenvector: 1 R1 0.00603 R2 -0.00400 R3 0.00740 R4 0.00961 R5 -0.00126 R6 -0.00156 R7 0.00039 R8 -0.00883 R9 0.00953 R10 -0.00072 R11 -0.00879 R12 0.00398 R13 -0.00489 R14 -0.00179 R15 -0.00328 R16 0.00154 R17 -0.00005 R18 0.00130 R19 -0.00039 R20 0.00447 R21 0.00551 R22 0.00761 R23 0.00837 R24 -0.00155 R25 0.00705 R26 0.00768 R27 0.00107 R28 -0.00022 R29 -0.01112 R30 -0.00225 R31 0.00146 R32 -0.00003 R33 0.00765 R34 -0.00470 R35 0.00945 R36 0.00030 R37 0.00241 R38 -0.00209 R39 -0.00121 R40 0.00076 R41 0.00605 R42 0.00352 R43 -0.00150 R44 -0.00100 R45 0.00456 R46 0.00188 R47 -0.02004 R48 -0.00513 R49 0.01597 R50 0.02129 R51 0.01380 R52 0.02602 R53 -0.01169 R54 0.00093 R55 0.00792 R56 -0.01567 R57 0.01129 R58 0.00161 R59 0.03348 R60 0.00509 R61 -0.01109 R62 0.00458 R63 0.00886 R64 -0.00511 R65 0.00779 R66 -0.00976 R67 0.00372 R68 0.00276 R69 0.00309 R70 0.00691 R71 -0.00403 R72 0.00267 R73 0.00015 R74 0.00500 R75 0.00015 R76 -0.00331 R77 0.00128 R78 -0.00889 R79 -0.00705 R80 0.00967 R81 -0.01454 R82 -0.01500 A1 -0.00074 A2 0.00036 A3 0.00021 A4 0.00968 A5 -0.02049 A6 0.01169 A7 -0.00505 A8 0.00310 A9 0.00260 A10 0.00749 A11 -0.00346 A12 -0.00434 A13 0.00040 A14 -0.00006 A15 -0.00062 A16 -0.00203 A17 -0.00414 A18 0.00607 A19 0.00016 A20 -0.00812 A21 0.00779 A22 -0.02060 A23 0.01531 A24 0.00506 A25 -0.00770 A26 0.00461 A27 0.00298 A28 -0.00640 A29 0.00747 A30 -0.00093 A31 -0.00291 A32 0.00669 A33 0.00097 A34 -0.00332 A35 0.00736 A36 -0.00831 A37 0.00452 A38 0.01292 A39 -0.00479 A40 0.00431 A41 -0.02729 A42 0.01164 A43 -0.01537 A44 -0.02339 A45 0.04381 A46 0.02283 A47 -0.00728 A48 -0.02443 A49 -0.02955 A50 -0.02439 A51 -0.00591 A52 0.00988 A53 0.04075 A54 0.00719 A55 0.00013 A56 0.01230 A57 -0.00693 A58 0.00777 A59 -0.01282 A60 0.00098 A61 -0.00563 A62 -0.02334 A63 0.01808 A64 0.03397 A65 0.00972 A66 -0.03174 A67 0.03486 A68 0.01530 A69 -0.00211 A70 -0.00953 A71 -0.01729 A72 -0.02228 A73 0.01595 A74 0.02238 A75 -0.03184 A76 -0.06089 A77 0.01254 A78 0.03906 A79 0.01937 A80 -0.00783 A81 0.00056 A82 0.03651 A83 -0.01839 A84 -0.03161 A85 -0.00202 A86 0.01038 A87 -0.01458 A88 0.01367 A89 0.01821 A90 -0.02627 A91 -0.00033 A92 -0.02602 A93 0.02263 A94 0.05298 A95 -0.00243 A96 -0.04748 A97 -0.00415 A98 0.00098 A99 -0.00648 A100 -0.00490 A101 -0.00775 A102 0.01207 A103 -0.01242 A104 -0.02872 A105 0.04798 A106 0.00515 A107 0.00500 A108 0.00575 A109 -0.00822 A110 -0.00716 A111 -0.00712 A112 -0.00716 A113 -0.00616 A114 0.00410 A115 0.00754 A116 -0.01585 A117 0.03801 A118 -0.00783 A119 0.00523 A120 -0.02014 A121 0.00512 A122 0.08931 A123 0.07058 A124 -0.09864 A125 -0.01646 A126 0.00536 A127 0.01270 A128 0.01140 A129 -0.00732 A130 -0.00760 A131 0.01235 A132 -0.02042 A133 0.00333 A134 0.00519 A135 -0.04147 A136 0.04526 A137 0.00393 A138 0.02569 A139 0.02659 A140 -0.01132 A141 0.01832 A142 -0.06239 D1 -0.02497 D2 0.02985 D3 0.02310 D4 -0.03146 D5 -0.02071 D6 0.03822 D7 0.05250 D8 0.05596 D9 -0.00488 D10 -0.00141 D11 -0.02224 D12 0.00954 D13 0.02417 D14 0.05595 D15 0.02052 D16 0.03854 D17 -0.03842 D18 -0.02040 D19 -0.05824 D20 -0.00147 D21 -0.00116 D22 -0.04011 D23 -0.03080 D24 -0.03610 D25 0.00132 D26 -0.00398 D27 0.00260 D28 -0.01480 D29 -0.03233 D30 0.00858 D31 -0.01427 D32 0.02664 D33 -0.00192 D34 0.00705 D35 -0.00870 D36 0.00027 D37 -0.01926 D38 -0.02085 D39 -0.01941 D40 -0.01249 D41 -0.01408 D42 -0.01264 D43 0.02045 D44 -0.00993 D45 0.01224 D46 -0.01814 D47 -0.01839 D48 -0.03156 D49 0.00867 D50 -0.00449 D51 0.01660 D52 0.02962 D53 -0.01027 D54 0.00274 D55 0.00019 D56 -0.00864 D57 0.01344 D58 0.00460 D59 0.01122 D60 0.00975 D61 0.01474 D62 -0.00284 D63 -0.00431 D64 0.00068 D65 -0.03394 D66 0.03887 D67 -0.02530 D68 0.04751 D69 -0.01845 D70 0.01740 D71 -0.01982 D72 0.00078 D73 0.03664 D74 -0.00058 D75 0.00500 D76 0.04085 D77 0.00363 D78 0.00236 D79 -0.00876 D80 -0.02143 D81 -0.01108 D82 -0.02220 D83 -0.03486 D84 0.01285 D85 0.00172 D86 -0.01094 D87 0.05822 D88 0.03951 D89 0.03718 D90 -0.02381 D91 -0.04265 D92 -0.04232 D93 -0.04530 D94 -0.06414 D95 -0.06382 D96 -0.06391 D97 -0.08275 D98 -0.08242 D99 0.05239 D100 0.09128 D101 0.04803 D102 0.06792 D103 0.10681 D104 0.06356 D105 0.07460 D106 0.11349 D107 0.07024 D108 0.19811 D109 0.20478 D110 0.21228 D111 0.03864 D112 0.04068 D113 0.01617 D114 -0.00088 D115 0.00116 D116 -0.02336 D117 0.05613 D118 0.05817 D119 0.03366 D120 0.02547 D121 0.03936 D122 -0.00340 D123 0.04791 D124 0.01886 D125 0.04882 D126 0.05828 D127 0.02923 D128 0.05919 D129 0.04795 D130 0.01890 D131 0.04886 D132 -0.05797 D133 -0.04314 D134 -0.04630 D135 -0.08195 D136 -0.06792 D137 -0.05385 D138 -0.08128 D139 -0.06724 D140 -0.05317 D141 -0.09240 D142 -0.07836 D143 -0.06429 D144 0.00781 D145 0.01664 D146 0.04452 D147 -0.11658 D148 -0.13314 D149 -0.13402 D150 -0.16650 D151 -0.18306 D152 -0.18394 D153 -0.12376 D154 -0.14032 D155 -0.14120 D156 -0.04485 D157 -0.01463 D158 -0.04784 D159 0.08094 D160 0.08669 D161 0.07750 D162 0.08324 D163 0.08420 D164 0.08995 D165 0.01866 D166 0.00791 D167 0.05252 D168 -0.04920 D169 -0.06697 D170 -0.00384 D171 -0.02161 D172 -0.02599 D173 -0.04376 D174 -0.02191 D175 -0.03500 D176 -0.04977 D177 0.14495 D178 0.14556 D179 0.13412 D180 0.10415 D181 0.11479 D182 0.14894 D183 -0.01592 D184 -0.02124 D185 -0.02467 D186 0.00698 D187 0.00850 D188 0.00045 D189 0.02374 D190 0.02466 D191 -0.01848 D192 0.07753 D193 0.06784 D194 0.12009 D195 -0.13417 D196 -0.15003 D197 -0.14598 D198 -0.09746 D199 -0.10048 D200 -0.08613 D201 -0.15240 D202 -0.17172 D203 -0.13364 D204 -0.02589 D205 -0.03312 D206 -0.01954 D207 0.02499 D208 0.05534 D209 0.00323 Cosine: 0.643 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 4.14442 -3.72434 0.39735 0.18257 Cosine: 0.789 > 0.710 Length: 0.460 GDIIS step was calculated using 4 of the last 35 vectors. Maximum step size ( 0.245) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.09466401 RMS(Int)= 0.00085473 Iteration 2 RMS(Cart)= 0.00260504 RMS(Int)= 0.00002563 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00002562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05714 -0.00035 0.00006 -0.00021 -0.00015 2.05699 R2 2.04188 -0.00055 -0.00023 0.00017 -0.00006 2.04182 R3 2.05397 -0.00050 0.00018 -0.00023 -0.00005 2.05392 R4 2.04401 -0.00063 0.00007 -0.00035 -0.00028 2.04374 R5 2.04998 0.00020 0.00015 0.00022 0.00038 2.05035 R6 2.08630 -0.00002 -0.00011 -0.00013 -0.00024 2.08606 R7 2.09229 -0.00000 0.00010 0.00011 0.00021 2.09250 R8 2.07652 0.00028 -0.00008 0.00027 0.00019 2.07671 R9 2.07586 -0.00053 0.00023 -0.00026 -0.00002 2.07584 R10 2.07114 -0.00003 0.00009 -0.00027 -0.00018 2.07096 R11 2.07501 0.00005 0.00030 0.00019 0.00049 2.07550 R12 2.07198 -0.00018 0.00014 -0.00009 0.00005 2.07203 R13 2.07243 0.00060 -0.00039 0.00054 0.00016 2.07259 R14 2.07116 0.00001 -0.00002 -0.00003 -0.00005 2.07111 R15 2.07918 0.00013 -0.00018 -0.00009 -0.00026 2.07892 R16 2.06746 -0.00045 -0.00006 -0.00036 -0.00042 2.06704 R17 2.06712 0.00015 -0.00014 -0.00003 -0.00017 2.06695 R18 2.06570 -0.00010 0.00004 -0.00006 -0.00002 2.06568 R19 2.06327 0.00008 0.00003 0.00020 0.00023 2.06350 R20 1.90821 -0.00017 0.00010 -0.00002 0.00008 1.90828 R21 1.90840 -0.00032 0.00017 0.00007 0.00024 1.90864 R22 1.90924 -0.00044 0.00022 -0.00005 0.00017 1.90940 R23 1.90599 -0.00051 0.00026 -0.00004 0.00022 1.90621 R24 1.85068 -0.00004 -0.00024 -0.00024 -0.00047 1.85021 R25 1.84641 -0.00088 0.00014 -0.00017 -0.00003 1.84639 R26 1.84698 0.00027 0.00030 0.00015 0.00045 1.84742 R27 2.52885 -0.00005 0.00015 0.00014 0.00029 2.52914 R28 2.53577 -0.00018 -0.00009 -0.00007 -0.00017 2.53560 R29 2.46889 0.00192 -0.00039 0.00048 0.00008 2.46897 R30 2.62307 0.00029 -0.00050 -0.00081 -0.00130 2.62177 R31 2.63684 0.00142 -0.00019 -0.00008 -0.00027 2.63657 R32 2.66616 -0.00005 0.00006 -0.00011 -0.00005 2.66611 R33 2.62058 0.00057 0.00025 -0.00015 0.00008 2.62066 R34 2.52501 0.00036 -0.00026 -0.00001 -0.00027 2.52474 R35 2.62380 -0.00073 0.00071 0.00023 0.00096 2.62476 R36 2.54427 0.00008 0.00007 0.00012 0.00019 2.54446 R37 2.56183 0.00020 -0.00023 -0.00021 -0.00044 2.56140 R38 2.52979 0.00004 0.00004 0.00012 0.00015 2.52994 R39 2.85449 0.00020 -0.00001 0.00035 0.00034 2.85484 R40 2.65695 -0.00045 0.00020 -0.00032 -0.00012 2.65683 R41 2.55650 -0.00035 0.00010 -0.00012 -0.00002 2.55648 R42 2.60463 -0.00002 -0.00037 -0.00034 -0.00070 2.60393 R43 2.80355 0.00019 -0.00016 -0.00004 -0.00020 2.80335 R44 2.87030 0.00002 0.00003 0.00012 0.00014 2.87044 R45 2.60092 0.00064 0.00046 0.00065 0.00110 2.60202 R46 2.32814 -0.00072 0.00008 -0.00011 -0.00003 2.32810 R47 2.93433 0.00283 0.00033 0.00149 0.00181 2.93614 R48 2.92476 0.00028 0.00023 0.00071 0.00093 2.92568 R49 2.66357 -0.00318 0.00031 -0.00155 -0.00124 2.66233 R50 2.93312 -0.00085 -0.00040 -0.00016 -0.00057 2.93255 R51 2.90102 -0.00216 -0.00053 -0.00084 -0.00135 2.89967 R52 2.66427 0.00061 -0.00076 -0.00011 -0.00087 2.66340 R53 2.90036 0.00051 0.00018 0.00046 0.00064 2.90100 R54 2.70253 0.00123 -0.00053 -0.00006 -0.00059 2.70194 R55 2.93833 0.00050 0.00043 0.00009 0.00050 2.93883 R56 2.65845 0.00277 -0.00062 0.00024 -0.00038 2.65808 R57 2.86997 0.00124 0.00008 0.00149 0.00157 2.87154 R58 2.70699 0.00042 -0.00026 -0.00005 -0.00029 2.70670 R59 2.86784 -0.00051 0.00069 0.00069 0.00138 2.86922 R60 2.69516 0.00118 0.00064 0.00138 0.00205 2.69721 R61 2.71238 0.00270 -0.00007 0.00066 0.00060 2.71298 R62 2.68911 -0.00132 0.00040 -0.00013 0.00029 2.68940 R63 2.76679 -0.00022 0.00109 0.00059 0.00168 2.76847 R64 2.69842 0.00046 -0.00037 -0.00076 -0.00113 2.69728 R65 2.73981 -0.00130 -0.00007 -0.00067 -0.00073 2.73908 R66 2.75774 -0.00288 -0.00020 -0.00026 -0.00046 2.75727 R67 3.02894 -0.00038 0.00032 0.00012 0.00044 3.02939 R68 1.83752 -0.00020 0.00012 -0.00003 0.00009 1.83761 R69 3.03857 -0.00126 0.00048 0.00011 0.00059 3.03916 R70 1.83858 -0.00070 0.00022 -0.00018 0.00004 1.83863 R71 3.00890 0.00032 -0.00011 0.00041 0.00030 3.00920 R72 1.83764 -0.00026 0.00009 -0.00009 0.00000 1.83764 R73 3.03410 0.00006 0.00036 0.00030 0.00067 3.03476 R74 1.83735 -0.00060 0.00019 -0.00018 0.00001 1.83736 R75 2.81091 0.00070 -0.00018 0.00001 -0.00016 2.81075 R76 2.78792 0.00376 -0.00057 0.00025 -0.00032 2.78760 R77 2.79107 -0.00016 0.00018 -0.00009 0.00010 2.79116 R78 3.02331 0.00023 0.00029 0.00027 0.00056 3.02388 R79 3.01209 -0.00179 0.00013 0.00057 0.00070 3.01278 R80 3.00953 -0.00234 -0.00004 -0.00013 -0.00017 3.00936 R81 3.07567 0.00051 -0.00008 -0.00040 -0.00048 3.07519 R82 3.10543 -0.00351 -0.00054 -0.00040 -0.00094 3.10449 A1 2.02175 0.00004 -0.00005 -0.00008 -0.00013 2.02162 A2 2.01192 0.00002 0.00002 -0.00005 -0.00004 2.01188 A3 2.24951 -0.00007 0.00003 0.00014 0.00018 2.24968 A4 2.17415 0.00016 -0.00135 -0.00156 -0.00292 2.17123 A5 2.12483 -0.00097 0.00107 0.00194 0.00300 2.12783 A6 1.98408 0.00081 0.00030 -0.00043 -0.00010 1.98398 A7 2.02435 -0.00027 0.00035 0.00071 0.00105 2.02541 A8 1.94108 0.00031 -0.00041 -0.00059 -0.00101 1.94007 A9 2.31767 -0.00005 0.00006 -0.00017 -0.00011 2.31755 A10 2.21680 -0.00031 -0.00005 -0.00043 -0.00048 2.21632 A11 1.83191 0.00031 0.00024 0.00025 0.00051 1.83242 A12 2.23442 0.00001 -0.00020 0.00019 -0.00002 2.23440 A13 2.07109 0.00015 -0.00040 -0.00051 -0.00091 2.07017 A14 2.13541 0.00029 0.00014 0.00010 0.00024 2.13565 A15 2.07655 -0.00044 0.00026 0.00044 0.00070 2.07725 A16 2.06245 0.00012 -0.00008 0.00007 -0.00001 2.06244 A17 2.06453 0.00010 -0.00000 0.00012 0.00012 2.06465 A18 2.15607 -0.00022 0.00008 -0.00018 -0.00011 2.15596 A19 2.14311 0.00019 -0.00002 0.00052 0.00049 2.14360 A20 2.00168 0.00000 0.00007 -0.00003 0.00004 2.00172 A21 2.13817 -0.00019 -0.00005 -0.00046 -0.00051 2.13766 A22 2.07137 0.00047 -0.00017 0.00075 0.00058 2.07195 A23 2.04430 -0.00039 -0.00005 -0.00087 -0.00092 2.04338 A24 2.16746 -0.00008 0.00022 0.00013 0.00035 2.16781 A25 2.02398 0.00033 0.00001 0.00030 0.00032 2.02430 A26 2.12424 -0.00021 -0.00010 -0.00057 -0.00067 2.12358 A27 2.13492 -0.00011 0.00007 0.00028 0.00035 2.13528 A28 2.01706 0.00005 0.00001 -0.00004 -0.00003 2.01704 A29 2.16047 -0.00007 0.00008 0.00000 0.00008 2.16055 A30 2.10550 0.00001 -0.00010 0.00001 -0.00009 2.10541 A31 1.82988 0.00010 -0.00004 0.00022 0.00018 1.83007 A32 1.91969 -0.00026 0.00031 -0.00035 -0.00003 1.91966 A33 1.92846 0.00011 -0.00020 0.00041 0.00021 1.92867 A34 1.92087 0.00002 -0.00013 0.00004 -0.00009 1.92079 A35 1.94381 -0.00026 0.00030 -0.00050 -0.00020 1.94361 A36 1.91946 0.00026 -0.00023 0.00017 -0.00006 1.91940 A37 1.92800 -0.00083 -0.00158 -0.00147 -0.00303 1.92497 A38 1.95184 0.00073 -0.00025 0.00009 -0.00012 1.95172 A39 1.94112 -0.00041 -0.00022 -0.00078 -0.00101 1.94011 A40 1.77427 -0.00109 0.00142 0.00095 0.00230 1.77657 A41 1.97113 0.00196 0.00079 0.00119 0.00200 1.97313 A42 1.89141 -0.00035 -0.00001 0.00021 0.00020 1.89161 A43 1.90508 0.00111 -0.00040 -0.00043 -0.00081 1.90427 A44 1.91461 0.00018 0.00054 -0.00131 -0.00077 1.91385 A45 1.89407 -0.00015 0.00094 -0.00184 -0.00092 1.89315 A46 1.77639 0.00048 -0.00065 -0.00169 -0.00240 1.77398 A47 1.97585 -0.00024 0.00162 0.00356 0.00521 1.98106 A48 1.99432 -0.00126 -0.00212 0.00164 -0.00045 1.99387 A49 1.91801 -0.00081 -0.00182 0.00120 -0.00060 1.91741 A50 1.91682 -0.00029 -0.00034 0.00160 0.00127 1.91808 A51 1.90185 -0.00004 0.00037 0.00029 0.00064 1.90250 A52 1.79427 0.00074 0.00265 0.00157 0.00414 1.79842 A53 2.02462 0.00118 -0.00077 -0.00202 -0.00277 2.02185 A54 1.90452 -0.00083 0.00001 -0.00246 -0.00241 1.90212 A55 1.93610 0.00018 -0.00037 0.00124 0.00089 1.93699 A56 1.93701 0.00047 -0.00093 0.00161 0.00072 1.93773 A57 1.95472 0.00010 0.00110 -0.00064 0.00043 1.95515 A58 1.79770 -0.00005 -0.00074 -0.00114 -0.00197 1.79574 A59 1.94199 -0.00072 0.00222 0.00198 0.00422 1.94622 A60 1.88983 0.00002 -0.00149 -0.00315 -0.00461 1.88522 A61 1.89241 -0.00074 -0.00099 -0.00089 -0.00188 1.89053 A62 1.92372 0.00193 0.00050 0.00065 0.00114 1.92487 A63 1.91638 0.00087 0.00110 -0.00085 0.00025 1.91663 A64 1.97758 0.00142 0.00188 0.00136 0.00326 1.98084 A65 1.88010 0.00017 0.00011 -0.00018 -0.00011 1.87999 A66 1.87275 -0.00368 -0.00259 -0.00016 -0.00272 1.87002 A67 1.89648 -0.00036 -0.00150 -0.00007 -0.00156 1.89492 A68 1.91956 -0.00137 0.00058 -0.00143 -0.00084 1.91872 A69 1.92377 -0.00011 -0.00049 0.00014 -0.00035 1.92342 A70 1.98286 -0.00179 0.00100 0.00383 0.00487 1.98773 A71 1.80719 0.00036 0.00035 -0.00156 -0.00125 1.80595 A72 1.93093 0.00336 -0.00006 -0.00091 -0.00096 1.92997 A73 1.92301 -0.00011 0.00191 -0.00008 0.00183 1.92484 A74 1.86844 0.00080 -0.00002 -0.00009 -0.00012 1.86832 A75 1.96264 -0.00009 -0.00024 -0.00083 -0.00106 1.96158 A76 2.02157 0.00007 -0.00158 0.00025 -0.00130 2.02027 A77 1.80149 -0.00041 0.00031 0.00118 0.00145 1.80294 A78 1.88853 -0.00032 -0.00045 -0.00047 -0.00091 1.88762 A79 1.88895 -0.00025 0.00030 -0.00078 -0.00047 1.88847 A80 1.92696 0.00034 -0.00079 0.00020 -0.00060 1.92636 A81 1.90601 -0.00026 0.00024 0.00014 0.00040 1.90640 A82 1.98507 -0.00029 -0.00128 -0.00101 -0.00226 1.98281 A83 1.86824 -0.00016 0.00089 0.00026 0.00108 1.86932 A84 1.88667 0.00060 0.00073 0.00124 0.00200 1.88868 A85 1.91271 -0.00065 0.00082 0.00029 0.00111 1.91382 A86 1.94443 0.00608 0.00200 0.00093 0.00294 1.94737 A87 1.88407 0.00030 -0.00063 -0.00220 -0.00283 1.88125 A88 1.92715 -0.00383 -0.00129 -0.00024 -0.00153 1.92562 A89 1.90934 0.00188 0.00011 0.00084 0.00096 1.91030 A90 1.88519 -0.00374 -0.00106 0.00034 -0.00072 1.88448 A91 1.91248 -0.00082 0.00033 0.00076 0.00108 1.91357 A92 1.91181 0.00638 -0.00133 0.00083 -0.00050 1.91132 A93 1.86753 0.00463 0.00088 -0.00153 -0.00066 1.86687 A94 1.93468 -0.00248 0.00220 0.00067 0.00288 1.93756 A95 1.89416 0.00172 -0.00243 0.00219 -0.00023 1.89393 A96 1.94180 -0.00918 0.00027 -0.00294 -0.00266 1.93914 A97 1.93888 0.00022 -0.00007 0.00000 -0.00006 1.93882 A98 2.06573 0.00028 0.00014 0.00010 0.00023 2.06597 A99 1.82055 -0.00123 0.00022 0.00057 0.00079 1.82133 A100 1.84702 -0.00019 -0.00035 0.00019 -0.00020 1.84682 A101 2.23362 -0.00271 -0.00127 -0.00272 -0.00408 2.22954 A102 2.19403 0.00286 0.00055 0.00109 0.00153 2.19557 A103 2.04596 0.00044 -0.00027 0.00042 0.00015 2.04611 A104 2.10514 0.00135 0.00071 0.00284 0.00354 2.10868 A105 2.06994 -0.00175 -0.00137 -0.00363 -0.00500 2.06494 A106 2.06982 -0.00021 -0.00042 -0.00101 -0.00143 2.06839 A107 2.05416 -0.00005 -0.00016 -0.00042 -0.00058 2.05358 A108 2.07824 0.00023 0.00026 0.00013 0.00039 2.07863 A109 2.05788 0.00006 -0.00177 -0.00138 -0.00339 2.05448 A110 2.03275 -0.00003 -0.00164 -0.00155 -0.00342 2.02933 A111 2.13843 -0.00021 -0.00185 -0.00203 -0.00410 2.13433 A112 1.95166 0.00010 -0.00008 -0.00013 -0.00021 1.95145 A113 1.94325 0.00026 0.00016 0.00048 0.00064 1.94389 A114 1.99287 -0.00009 0.00016 -0.00015 0.00001 1.99288 A115 1.91445 -0.00014 -0.00022 -0.00010 -0.00032 1.91413 A116 1.91611 0.00150 0.00100 0.00203 0.00298 1.91909 A117 1.87505 -0.00067 -0.00011 0.00157 0.00140 1.87644 A118 1.86331 -0.00270 0.00015 -0.00137 -0.00123 1.86209 A119 1.89490 -0.00223 -0.00102 -0.00010 -0.00112 1.89378 A120 1.86937 0.00116 0.00456 0.00546 0.01002 1.87939 A121 2.14486 0.00105 -0.00083 -0.00213 -0.00296 2.14190 A122 2.11421 -0.01095 0.00449 0.00201 0.00650 2.12071 A123 2.11650 -0.01584 0.00109 0.00202 0.00312 2.11961 A124 2.25943 -0.02846 -0.00364 -0.00329 -0.00693 2.25250 A125 1.79070 0.00059 -0.00019 0.00090 0.00070 1.79141 A126 2.02423 -0.00034 0.00010 -0.00013 -0.00003 2.02420 A127 1.78003 -0.00059 -0.00013 -0.00031 -0.00044 1.77959 A128 2.01845 -0.00058 0.00074 -0.00012 0.00062 2.01907 A129 1.79105 0.00044 -0.00090 0.00007 -0.00082 1.79023 A130 2.02336 0.00056 0.00017 -0.00030 -0.00013 2.02322 A131 2.00184 0.00041 0.00115 -0.00090 0.00025 2.00209 A132 1.79644 0.00011 -0.00033 -0.00043 -0.00075 1.79569 A133 1.80684 -0.00157 -0.00162 -0.00218 -0.00379 1.80305 A134 2.04653 -0.00485 -0.00098 0.00141 0.00043 2.04696 A135 1.98470 -0.00424 -0.00018 0.00097 0.00079 1.98549 A136 1.79770 0.01166 0.00192 0.00077 0.00269 1.80039 A137 2.03842 -0.00118 -0.00036 -0.00079 -0.00115 2.03727 A138 1.79453 0.00856 0.00098 0.00109 0.00207 1.79660 A139 1.71202 0.00782 -0.00054 -0.00101 -0.00155 1.71047 A140 2.05169 0.00015 -0.00031 0.00132 0.00101 2.05270 A141 1.99118 0.00133 0.00092 0.00137 0.00228 1.99346 A142 1.83259 -0.01639 -0.00076 -0.00254 -0.00330 1.82929 D1 3.13965 0.00029 -0.00063 0.00059 -0.00004 3.13960 D2 0.00204 -0.00022 -0.00097 -0.00192 -0.00289 -0.00085 D3 -3.13935 -0.00028 0.00011 -0.00066 -0.00055 -3.13991 D4 -0.00173 0.00023 0.00045 0.00184 0.00228 0.00055 D5 -3.11164 -0.00037 -0.00178 0.00328 0.00150 -3.11014 D6 0.01317 -0.00048 0.00100 -0.00040 0.00060 0.01376 D7 3.10843 0.00027 0.00263 -0.00442 -0.00176 3.10667 D8 0.10180 0.00031 0.01127 0.00686 0.01810 0.11989 D9 -0.01690 0.00038 -0.00001 -0.00081 -0.00082 -0.01773 D10 -3.02354 0.00041 0.00863 0.01046 0.01904 -3.00450 D11 -0.00315 0.00011 0.00048 0.00342 0.00390 0.00075 D12 -3.13472 0.00007 0.00143 0.00215 0.00359 -3.13113 D13 3.12613 -0.00015 0.00069 -0.00072 -0.00005 3.12608 D14 -0.00544 -0.00019 0.00164 -0.00199 -0.00036 -0.00580 D15 0.00332 -0.00010 -0.00103 -0.00332 -0.00436 -0.00104 D16 -3.12022 -0.00014 -0.00116 -0.00498 -0.00615 -3.12637 D17 -3.12263 0.00023 -0.00129 0.00194 0.00066 -3.12197 D18 0.03702 0.00018 -0.00142 0.00028 -0.00113 0.03588 D19 -0.00445 0.00041 -0.00163 0.00150 -0.00013 -0.00458 D20 3.12205 0.00010 -0.00138 -0.00357 -0.00494 3.11711 D21 0.00058 0.00004 0.00045 -0.00089 -0.00044 0.00015 D22 3.12988 0.00009 -0.00071 0.00066 -0.00005 3.12983 D23 0.01258 -0.00010 -0.00097 0.00164 0.00068 0.01326 D24 3.02319 -0.00068 -0.00952 -0.00968 -0.01924 3.00394 D25 -3.11885 -0.00013 -0.00001 0.00036 0.00036 -3.11849 D26 -0.10825 -0.00071 -0.00856 -0.01096 -0.01956 -0.12780 D27 -0.00122 -0.00005 0.00064 0.00106 0.00171 0.00048 D28 3.12294 0.00000 0.00077 0.00266 0.00343 3.12637 D29 -2.95174 0.00009 -0.00086 0.00079 -0.00007 -2.95181 D30 -0.23704 -0.00004 -0.00177 -0.00269 -0.00446 -0.24150 D31 0.20796 0.00003 -0.00098 -0.00087 -0.00185 0.20611 D32 2.92267 -0.00009 -0.00190 -0.00435 -0.00625 2.91642 D33 -0.00295 0.00013 -0.00017 0.00037 0.00020 -0.00275 D34 -3.12047 0.00003 -0.00003 -0.00090 -0.00094 -3.12141 D35 3.12070 0.00018 -0.00055 0.00087 0.00033 3.12103 D36 0.00318 0.00009 -0.00041 -0.00040 -0.00081 0.00237 D37 -0.91658 0.00016 0.00118 0.00368 0.00486 -0.91171 D38 1.09103 0.00015 0.00125 0.00377 0.00502 1.09605 D39 -3.04435 0.00002 0.00138 0.00328 0.00466 -3.03969 D40 2.24298 0.00010 0.00156 0.00317 0.00473 2.24772 D41 -2.03260 0.00010 0.00162 0.00327 0.00489 -2.02771 D42 0.11521 -0.00004 0.00176 0.00278 0.00453 0.11974 D43 3.02417 -0.00015 -0.00109 -0.00288 -0.00397 3.02020 D44 0.25909 0.00012 0.00192 -0.00100 0.00093 0.26002 D45 -0.13969 -0.00006 -0.00122 -0.00170 -0.00291 -0.14261 D46 -2.90477 0.00021 0.00179 0.00019 0.00198 -2.90279 D47 -0.02006 0.00012 0.00126 0.00125 0.00251 -0.01755 D48 3.11236 0.00027 -0.00002 0.00258 0.00256 3.11492 D49 3.13214 -0.00004 0.00151 0.00042 0.00193 3.13406 D50 -0.01863 0.00011 0.00023 0.00175 0.00198 -0.01665 D51 -2.98322 -0.00018 0.00156 0.00020 0.00176 -2.98146 D52 -0.21033 0.00023 -0.00093 -0.00022 -0.00114 -0.21147 D53 0.14792 -0.00002 0.00131 0.00103 0.00234 0.15026 D54 2.92081 0.00039 -0.00117 0.00060 -0.00056 2.92025 D55 3.14100 0.00015 -0.00122 0.00202 0.00080 -3.14139 D56 0.01818 0.00019 -0.00056 0.00354 0.00298 0.02116 D57 0.00864 0.00000 0.00007 0.00068 0.00075 0.00939 D58 -3.11418 0.00005 0.00074 0.00220 0.00294 -3.11124 D59 -2.23011 0.00002 -0.00177 -0.00333 -0.00511 -2.23522 D60 2.02672 -0.00002 -0.00178 -0.00356 -0.00534 2.02138 D61 -0.10756 -0.00005 -0.00166 -0.00339 -0.00505 -0.11261 D62 0.90172 0.00018 -0.00314 -0.00192 -0.00505 0.89667 D63 -1.12463 0.00014 -0.00315 -0.00214 -0.00529 -1.12991 D64 3.02428 0.00010 -0.00303 -0.00197 -0.00500 3.01928 D65 3.02291 -0.00016 -0.00595 -0.00436 -0.01027 3.01264 D66 0.23654 0.00040 0.01169 0.01159 0.02324 0.25978 D67 -0.13681 -0.00020 -0.00659 -0.00583 -0.01238 -0.14919 D68 -2.92319 0.00035 0.01105 0.01012 0.02113 -2.90206 D69 -0.55051 0.00023 0.01072 0.00914 0.01986 -0.53065 D70 -2.59045 0.00053 0.01052 0.00595 0.01650 -2.57395 D71 1.61602 0.00042 0.00911 0.00898 0.01811 1.63413 D72 1.52358 0.00012 0.01052 0.00911 0.01963 1.54320 D73 -0.51636 0.00041 0.01032 0.00593 0.01627 -0.50010 D74 -2.59308 0.00030 0.00890 0.00896 0.01787 -2.57520 D75 -2.73685 -0.00006 0.01165 0.01042 0.02206 -2.71480 D76 1.50639 0.00024 0.01145 0.00723 0.01870 1.52509 D77 -0.57032 0.00012 0.01004 0.01026 0.02030 -0.55002 D78 -1.96117 -0.00012 -0.01091 -0.00580 -0.01672 -1.97789 D79 0.18034 0.00277 -0.00972 -0.00470 -0.01442 0.16592 D80 2.24907 -0.00085 -0.01173 -0.00420 -0.01593 2.23314 D81 2.26502 0.00114 -0.00976 -0.00467 -0.01443 2.25059 D82 -1.87665 0.00402 -0.00857 -0.00357 -0.01213 -1.88879 D83 0.19207 0.00041 -0.01058 -0.00307 -0.01364 0.17844 D84 0.18464 -0.00040 -0.01135 -0.00658 -0.01793 0.16671 D85 2.32615 0.00249 -0.01016 -0.00547 -0.01563 2.31052 D86 -1.88831 -0.00113 -0.01218 -0.00497 -0.01714 -1.90545 D87 -0.81258 0.00004 0.00148 0.00107 0.00255 -0.81003 D88 1.36665 0.00012 -0.00019 -0.00059 -0.00074 1.36591 D89 -2.96487 -0.00037 0.00194 0.00131 0.00321 -2.96166 D90 0.46492 0.00012 0.00373 0.01893 0.02266 0.48758 D91 -1.60856 -0.00048 0.00540 0.01711 0.02251 -1.58605 D92 2.65346 -0.00015 0.00654 0.02051 0.02706 2.68053 D93 2.48791 0.00102 0.00387 0.01645 0.02030 2.50821 D94 0.41443 0.00041 0.00554 0.01463 0.02015 0.43458 D95 -1.60673 0.00074 0.00668 0.01803 0.02471 -1.58202 D96 -1.64667 -0.00032 0.00175 0.01922 0.02095 -1.62572 D97 2.56304 -0.00092 0.00342 0.01739 0.02080 2.58384 D98 0.54188 -0.00059 0.00455 0.02079 0.02535 0.56723 D99 -2.91134 0.00111 -0.00425 -0.01027 -0.01453 -2.92587 D100 -0.76862 -0.00214 -0.00388 -0.00955 -0.01344 -0.78206 D101 1.32680 0.00121 -0.00320 -0.00962 -0.01282 1.31398 D102 1.35584 -0.00047 -0.00371 -0.00841 -0.01212 1.34372 D103 -2.78462 -0.00372 -0.00333 -0.00769 -0.01103 -2.79565 D104 -0.68920 -0.00037 -0.00265 -0.00776 -0.01040 -0.69961 D105 -0.78014 0.00016 -0.00413 -0.01250 -0.01663 -0.79677 D106 1.36258 -0.00309 -0.00376 -0.01178 -0.01554 1.34705 D107 -2.82518 0.00027 -0.00307 -0.01185 -0.01491 -2.84010 D108 2.42797 -0.00027 0.00156 0.01330 0.01485 2.44283 D109 -1.73742 0.00089 0.00277 0.01378 0.01658 -1.72083 D110 0.28557 0.00047 0.00162 0.01525 0.01684 0.30241 D111 2.81866 -0.00012 -0.00731 -0.00972 -0.01702 2.80164 D112 0.69513 -0.00115 -0.00766 -0.00972 -0.01737 0.67776 D113 -1.36519 -0.00052 -0.00648 -0.01007 -0.01655 -1.38174 D114 -1.42373 -0.00079 -0.00816 -0.00683 -0.01499 -1.43872 D115 2.73592 -0.00181 -0.00851 -0.00682 -0.01534 2.72058 D116 0.67560 -0.00118 -0.00734 -0.00718 -0.01452 0.66108 D117 0.73498 0.00060 -0.00756 -0.00955 -0.01710 0.71788 D118 -1.38855 -0.00042 -0.00791 -0.00954 -0.01745 -1.40600 D119 2.83432 0.00021 -0.00673 -0.00989 -0.01663 2.81769 D120 1.20368 0.00017 -0.01228 -0.01413 -0.02642 1.17726 D121 -0.97119 0.00040 -0.00956 -0.01447 -0.02406 -0.99525 D122 -2.98658 -0.00069 -0.01247 -0.01348 -0.02592 -3.01251 D123 2.14499 -0.00003 -0.00650 -0.01787 -0.02436 2.12063 D124 -0.00321 -0.00009 -0.00484 -0.01687 -0.02170 -0.02491 D125 -2.08579 -0.00056 -0.00559 -0.01798 -0.02356 -2.10935 D126 -2.06535 0.00037 -0.00778 -0.01631 -0.02409 -2.08944 D127 2.06964 0.00031 -0.00612 -0.01530 -0.02143 2.04821 D128 -0.01294 -0.00016 -0.00687 -0.01641 -0.02329 -0.03624 D129 -0.00717 -0.00048 -0.00626 -0.01599 -0.02225 -0.02942 D130 -2.15536 -0.00054 -0.00460 -0.01498 -0.01959 -2.17495 D131 2.04524 -0.00100 -0.00535 -0.01610 -0.02146 2.02379 D132 1.37576 0.00027 -0.00626 -0.01397 -0.02023 1.35553 D133 -0.80237 0.00051 -0.00828 -0.01663 -0.02496 -0.82734 D134 -2.76600 0.00094 -0.00773 -0.01454 -0.02223 -2.78823 D135 0.92067 0.00077 0.00991 -0.00953 0.00038 0.92105 D136 3.05032 0.00144 0.01143 -0.00869 0.00274 3.05307 D137 -1.14573 -0.00081 0.01017 -0.00759 0.00257 -1.14316 D138 -1.20341 -0.00068 0.00951 -0.00980 -0.00031 -1.20372 D139 0.92625 -0.00002 0.01103 -0.00896 0.00205 0.92830 D140 3.01338 -0.00226 0.00977 -0.00787 0.00188 3.01526 D141 3.00681 0.00071 0.00997 -0.01028 -0.00030 3.00651 D142 -1.14673 0.00138 0.01149 -0.00944 0.00206 -1.14466 D143 0.94040 -0.00087 0.01022 -0.00835 0.00189 0.94230 D144 -1.81527 -0.00079 0.00720 0.00043 0.00764 -1.80764 D145 0.24226 -0.00110 0.00668 -0.00122 0.00546 0.24772 D146 2.37708 -0.00142 0.00751 0.00022 0.00773 2.38481 D147 -2.55024 -0.00057 0.01899 0.00785 0.02683 -2.52341 D148 1.62042 -0.00215 0.01803 0.00593 0.02395 1.64437 D149 -0.48905 0.00357 0.01940 0.00469 0.02409 -0.46496 D150 1.60297 0.00217 0.01975 0.00631 0.02606 1.62903 D151 -0.50955 0.00059 0.01879 0.00439 0.02318 -0.48638 D152 -2.61902 0.00631 0.02017 0.00315 0.02332 -2.59571 D153 -0.42087 0.00061 0.01872 0.00646 0.02519 -0.39567 D154 -2.53339 -0.00098 0.01776 0.00455 0.02231 -2.51108 D155 1.64033 0.00474 0.01914 0.00330 0.02245 1.66278 D156 -1.31077 0.00016 -0.00031 -0.00160 -0.00192 -1.31270 D157 0.71505 -0.00011 -0.00208 -0.00244 -0.00454 0.71051 D158 2.84552 -0.00028 -0.00068 0.00071 0.00001 2.84553 D159 3.11674 -0.00019 0.02304 0.00203 0.02508 -3.14136 D160 0.13525 0.00019 0.03338 0.01556 0.04893 0.18418 D161 -1.01405 0.00034 0.02444 0.00202 0.02649 -0.98756 D162 2.28765 0.00072 0.03479 0.01555 0.05034 2.33799 D163 0.99747 -0.00036 0.02359 0.00334 0.02692 1.02439 D164 -1.98402 0.00002 0.03393 0.01686 0.05077 -1.93325 D165 1.49409 0.00095 0.00285 0.00522 0.00808 1.50217 D166 -0.57791 0.00137 0.00051 0.00502 0.00555 -0.57236 D167 -2.72909 0.00167 0.00240 0.00431 0.00672 -2.72236 D168 1.61775 0.00030 0.00749 0.01369 0.02118 1.63894 D169 -1.14227 0.00010 0.01030 0.01472 0.02502 -1.11725 D170 -2.53817 0.00002 0.00637 0.01211 0.01851 -2.51966 D171 0.98500 -0.00017 0.00918 0.01314 0.02234 1.00734 D172 -0.46611 0.00005 0.00720 0.01265 0.01983 -0.44628 D173 3.05706 -0.00015 0.01001 0.01368 0.02366 3.08072 D174 1.60284 0.00001 0.00683 0.01132 0.01814 1.62098 D175 -0.43836 0.00053 0.00587 0.01203 0.01790 -0.42045 D176 -2.58329 0.00062 0.00646 0.01237 0.01883 -2.56446 D177 2.08771 0.00613 0.01823 0.01394 0.03217 2.11988 D178 0.00745 0.00567 0.01754 0.01440 0.03194 0.03939 D179 -2.09090 0.01144 0.01966 0.01400 0.03367 -2.05723 D180 -1.94449 -0.00358 -0.01110 -0.00715 -0.01825 -1.96274 D181 0.11787 -0.00113 -0.01152 -0.00594 -0.01745 0.10042 D182 2.25097 -0.00896 -0.01019 -0.00552 -0.01572 2.23525 D183 2.94574 -0.00041 -0.00052 -0.00032 -0.00085 2.94489 D184 0.72855 0.00010 -0.00139 -0.00079 -0.00218 0.72636 D185 -1.48668 0.00005 -0.00157 -0.00008 -0.00165 -1.48833 D186 -1.67829 0.00011 0.00213 0.00312 0.00524 -1.67305 D187 0.54259 -0.00025 0.00259 0.00357 0.00616 0.54875 D188 2.76262 0.00044 0.00259 0.00316 0.00575 2.76838 D189 3.13901 0.00007 0.00002 0.00023 0.00025 3.13926 D190 0.89592 0.00593 0.00077 -0.00066 0.00011 0.89603 D191 -0.97183 -0.00615 -0.00068 -0.00067 -0.00135 -0.97318 D192 0.07204 0.00010 0.00621 0.00629 0.01250 0.08454 D193 -2.20156 -0.00656 0.00605 0.00417 0.01022 -2.19134 D194 2.20567 0.00652 0.00678 0.00689 0.01367 2.21934 D195 -3.13276 0.00028 -0.00481 0.00641 0.00160 -3.13115 D196 -1.28226 0.00086 -0.00531 0.00730 0.00199 -1.28028 D197 0.93464 0.00082 -0.00494 0.00701 0.00206 0.93670 D198 2.82228 -0.00109 -0.02526 -0.02028 -0.04553 2.77675 D199 0.60736 0.00155 -0.02584 -0.01970 -0.04554 0.56182 D200 -1.58620 0.00091 -0.02649 -0.02250 -0.04900 -1.63520 D201 2.50993 0.00510 -0.01637 -0.00631 -0.02268 2.48724 D202 0.24444 -0.00086 -0.01652 -0.00716 -0.02368 0.22076 D203 -1.99046 0.01152 -0.01686 -0.00778 -0.02465 -2.01511 D204 -2.22815 -0.00030 -0.00379 0.00605 0.00226 -2.22589 D205 -0.04472 -0.00346 -0.00361 0.00399 0.00038 -0.04434 D206 2.18823 -0.00368 -0.00355 0.00695 0.00341 2.19164 D207 2.84557 -0.00421 0.00739 0.01357 0.02096 2.86653 D208 -1.26969 0.00000 0.00706 0.01263 0.01969 -1.25000 D209 1.00127 -0.01211 0.00670 0.01330 0.02000 1.02127 Item Value Threshold Converged? Maximum Force 0.028460 0.002500 NO RMS Force 0.002719 0.001667 NO Maximum Displacement 0.489996 0.010000 NO RMS Displacement 0.095710 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.608807 -5.183837 -3.415976 2 1 0 -1.334647 -0.739801 0.652281 3 1 0 8.666342 1.626801 0.790721 4 1 0 6.287083 1.973256 0.383772 5 1 0 5.541329 -2.146941 0.268579 6 1 0 9.460974 -0.751917 0.278788 7 1 0 9.015471 -0.687520 1.972556 8 1 0 -5.020280 1.642035 1.097731 9 1 0 2.768115 0.702269 2.267746 10 1 0 -3.601082 -0.240567 1.336328 11 1 0 3.739497 -1.277918 1.434080 12 1 0 -4.868863 1.681669 -1.772306 13 1 0 2.146542 1.490658 -0.616923 14 1 0 -4.598526 -1.369941 -1.324719 15 1 0 4.384283 -0.084853 -1.150639 16 1 0 -3.870979 3.505605 -0.429504 17 1 0 -2.698509 2.360649 0.286037 18 1 0 3.227816 3.430006 1.388443 19 1 0 1.537568 2.910207 1.638411 20 1 0 0.631519 -5.890511 -2.147795 21 1 0 1.066628 -4.599072 -1.072453 22 1 0 9.395880 -4.419702 1.019647 23 1 0 9.837763 -2.773226 1.303007 24 1 0 -6.958619 0.669472 0.591929 25 1 0 0.582222 0.496308 0.571741 26 1 0 1.750052 -1.639319 0.061040 27 6 0 -2.948871 -4.648568 -2.735659 28 6 0 -1.513257 -1.600942 0.024601 29 6 0 -1.277281 -3.402454 -1.083311 30 6 0 -2.568387 -2.958696 -1.370961 31 6 0 -0.871422 -4.588757 -1.730182 32 6 0 8.004076 0.766461 0.740250 33 6 0 6.702404 0.983266 0.514414 34 6 0 6.249517 -1.349361 0.467481 35 6 0 7.542951 -1.671340 0.698810 36 6 0 7.865865 -3.119103 0.679043 37 6 0 8.597048 -0.607011 0.950521 38 6 0 -5.076942 0.946977 0.248398 39 6 0 2.411413 0.465522 1.256120 40 6 0 -4.408909 -0.407135 0.614746 41 6 0 3.310187 -0.643330 0.647143 42 6 0 -4.204629 1.418625 -0.940533 43 6 0 2.697758 1.645910 0.318468 44 6 0 -3.824483 -0.878560 -0.724232 45 6 0 4.418438 0.169300 -0.080828 46 6 0 -3.298036 2.589508 -0.599708 47 6 0 2.344943 2.999606 0.908669 48 7 0 -3.453446 -3.536385 -2.188235 49 7 0 -1.737676 -5.198920 -2.561020 50 7 0 -0.635796 -2.541106 -0.205948 51 7 0 -2.718629 -1.789803 -0.635884 52 7 0 5.762325 -0.060478 0.455293 53 7 0 0.349252 -5.143011 -1.530296 54 7 0 9.184493 -3.437130 0.915713 55 8 0 -6.945721 -2.612757 2.537741 56 8 0 -5.136837 -1.251795 3.614967 57 8 0 -0.376083 2.458127 -3.108306 58 8 0 0.940149 6.176595 -0.635945 59 8 0 7.038958 -4.002447 0.447307 60 8 0 -7.085262 0.000453 2.387023 61 8 0 -0.327472 1.669874 -0.648217 62 8 0 -0.134609 4.739509 1.280777 63 8 0 -3.359195 0.326794 -1.320921 64 8 0 4.102546 1.551417 0.084309 65 8 0 -6.403588 0.803223 -0.203472 66 8 0 1.050892 0.106097 1.335117 67 8 0 2.617662 -1.396229 -0.318288 68 8 0 -5.284797 -1.417339 1.121357 69 8 0 -2.420591 2.819620 -1.730223 70 8 0 1.927810 3.933740 -0.131682 71 8 0 -0.352778 4.193119 -1.273625 72 15 0 -6.203701 -1.197251 2.412755 73 15 0 -0.838265 2.674564 -1.599902 74 15 0 0.559940 4.741869 -0.022750 75 1 0 -7.741856 -2.653739 1.980877 76 1 0 -5.478709 -0.812060 4.412718 77 1 0 -0.718756 3.123383 -3.729312 78 1 0 0.714290 6.875218 0.001437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0671420 0.0311792 0.0245369 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7482.1610277093 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62826181 A.U. after 12 cycles Convg = 0.7186D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033777932 RMS 0.003361085 Step number 36 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 2.45D-01 DXMaxT set to 3.47D-01 Eigenvalues --- -0.85984 -0.13523 0.00001 0.00323 0.00426 Eigenvalues --- 0.00459 0.00593 0.00720 0.00916 0.01013 Eigenvalues --- 0.01337 0.01493 0.01522 0.01802 0.01830 Eigenvalues --- 0.01899 0.01989 0.02015 0.02107 0.02177 Eigenvalues --- 0.02211 0.02235 0.02282 0.02295 0.02330 Eigenvalues --- 0.02389 0.02450 0.02562 0.02610 0.02676 Eigenvalues --- 0.02721 0.02859 0.02870 0.02905 0.03112 Eigenvalues --- 0.03199 0.03351 0.03537 0.03599 0.03757 Eigenvalues --- 0.03853 0.03929 0.03997 0.04262 0.04446 Eigenvalues --- 0.04564 0.04864 0.04871 0.04944 0.05081 Eigenvalues --- 0.05104 0.05158 0.05293 0.05391 0.05486 Eigenvalues --- 0.05495 0.05520 0.05545 0.05564 0.05611 Eigenvalues --- 0.05685 0.05705 0.05798 0.05981 0.06036 Eigenvalues --- 0.06177 0.06316 0.06625 0.06797 0.06848 Eigenvalues --- 0.07128 0.07604 0.07902 0.08294 0.08353 Eigenvalues --- 0.08593 0.09301 0.09929 0.10400 0.10811 Eigenvalues --- 0.11095 0.11674 0.11974 0.12307 0.12853 Eigenvalues --- 0.13844 0.14096 0.14183 0.14367 0.14511 Eigenvalues --- 0.14815 0.15060 0.15267 0.15466 0.15766 Eigenvalues --- 0.15871 0.15936 0.15989 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16013 Eigenvalues --- 0.16041 0.16066 0.16217 0.16334 0.16768 Eigenvalues --- 0.16888 0.17295 0.17532 0.18451 0.18527 Eigenvalues --- 0.18955 0.19579 0.19858 0.20170 0.20422 Eigenvalues --- 0.21406 0.21471 0.21746 0.21886 0.22015 Eigenvalues --- 0.22255 0.22567 0.22907 0.23056 0.23312 Eigenvalues --- 0.23456 0.23548 0.23756 0.23957 0.24538 Eigenvalues --- 0.24886 0.24962 0.24989 0.24996 0.25011 Eigenvalues --- 0.25151 0.25387 0.25561 0.25881 0.26983 Eigenvalues --- 0.27461 0.27791 0.28274 0.28568 0.28957 Eigenvalues --- 0.32393 0.33773 0.33926 0.34030 0.34073 Eigenvalues --- 0.34095 0.34175 0.34234 0.34282 0.34289 Eigenvalues --- 0.34347 0.34377 0.34426 0.34483 0.34621 Eigenvalues --- 0.34795 0.36331 0.36990 0.37404 0.38152 Eigenvalues --- 0.38480 0.39723 0.40002 0.40117 0.40454 Eigenvalues --- 0.41616 0.42670 0.43206 0.43898 0.44398 Eigenvalues --- 0.44568 0.47352 0.48406 0.48567 0.49225 Eigenvalues --- 0.49436 0.50269 0.50548 0.50812 0.50935 Eigenvalues --- 0.51347 0.51688 0.51854 0.53062 0.53314 Eigenvalues --- 0.53694 0.54857 0.55207 0.55457 0.56357 Eigenvalues --- 0.57186 0.57941 0.60843 0.61076 0.61120 Eigenvalues --- 0.61519 0.61808 0.64362 0.64900 0.69057 Eigenvalues --- 0.71441 0.76695 0.76811 0.76968 0.78241 Eigenvalues --- 0.81522 0.88321 0.92674 0.94081 0.94896 Eigenvalues --- 0.96035 0.99052 0.99332 0.99673 1.00360 Eigenvalues --- 1.00945 1.02540 1.175051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.859837 Eigenvector: 1 R1 0.00485 R2 0.01109 R3 0.01531 R4 0.00645 R5 0.01622 R6 0.00173 R7 0.00041 R8 0.00157 R9 0.00395 R10 0.01167 R11 0.02448 R12 0.00363 R13 0.00447 R14 0.00489 R15 0.00173 R16 0.00560 R17 -0.01123 R18 0.00857 R19 0.00223 R20 0.00262 R21 -0.00748 R22 0.00359 R23 0.00500 R24 -0.02498 R25 0.01640 R26 -0.06783 R27 -0.00343 R28 -0.00754 R29 -0.02347 R30 0.01167 R31 -0.02231 R32 0.01275 R33 0.01565 R34 -0.00861 R35 0.01716 R36 -0.00796 R37 -0.00974 R38 -0.00075 R39 -0.00605 R40 0.03685 R41 0.00989 R42 -0.02655 R43 0.00738 R44 0.00086 R45 -0.01694 R46 0.01035 R47 -0.04245 R48 0.02177 R49 0.03761 R50 0.01353 R51 -0.02704 R52 0.00515 R53 0.00998 R54 -0.05385 R55 -0.02082 R56 -0.11897 R57 -0.01684 R58 0.03333 R59 -0.03187 R60 -0.00668 R61 -0.03546 R62 0.08208 R63 0.01376 R64 -0.01357 R65 0.03022 R66 -0.01653 R67 0.02066 R68 0.01265 R69 0.06394 R70 0.02100 R71 -0.03858 R72 0.01348 R73 0.00078 R74 0.02044 R75 -0.02598 R76 -0.05510 R77 0.02130 R78 0.00428 R79 0.02260 R80 -0.02669 R81 -0.05116 R82 -0.02231 A1 0.00188 A2 0.00177 A3 -0.00366 A4 -0.01877 A5 0.02828 A6 -0.00928 A7 -0.00832 A8 -0.02177 A9 0.03040 A10 0.00679 A11 0.01723 A12 -0.02396 A13 0.00392 A14 0.01309 A15 -0.01713 A16 -0.00651 A17 0.00234 A18 0.00415 A19 -0.00737 A20 0.01492 A21 -0.00758 A22 -0.00620 A23 0.00811 A24 -0.00187 A25 -0.00231 A26 0.00625 A27 -0.00398 A28 -0.00459 A29 0.00608 A30 -0.00141 A31 0.00005 A32 0.00258 A33 -0.00171 A34 -0.00292 A35 0.00507 A36 -0.00291 A37 0.01371 A38 -0.00395 A39 0.00942 A40 0.01983 A41 -0.00135 A42 -0.03847 A43 -0.02102 A44 0.00872 A45 0.01970 A46 -0.00999 A47 0.00615 A48 -0.00628 A49 0.02812 A50 -0.00746 A51 -0.01565 A52 0.01192 A53 0.00141 A54 -0.01809 A55 -0.00429 A56 -0.00396 A57 0.00827 A58 0.00219 A59 0.04335 A60 -0.04752 A61 -0.01140 A62 -0.03058 A63 0.00494 A64 -0.01507 A65 -0.01232 A66 0.06603 A67 -0.03966 A68 0.04934 A69 0.01823 A70 0.04877 A71 0.00942 A72 -0.08863 A73 0.04176 A74 -0.03817 A75 -0.00086 A76 -0.07701 A77 -0.02064 A78 0.09808 A79 -0.00305 A80 0.01499 A81 0.00679 A82 -0.03430 A83 0.00130 A84 0.01507 A85 0.02579 A86 -0.07057 A87 -0.09211 A88 -0.01109 A89 0.00332 A90 0.14537 A91 0.01145 A92 -0.14106 A93 -0.04304 A94 0.07367 A95 -0.09316 A96 0.18763 A97 0.00319 A98 -0.00191 A99 0.02405 A100 -0.01048 A101 0.06652 A102 -0.04880 A103 0.00099 A104 0.01174 A105 -0.01787 A106 0.01205 A107 0.00175 A108 -0.00585 A109 -0.00333 A110 -0.00358 A111 0.01167 A112 0.00508 A113 -0.00233 A114 -0.00231 A115 0.01444 A116 -0.02008 A117 -0.00287 A118 0.05485 A119 -0.02769 A120 -0.04320 A121 0.07858 A122 0.38008 A123 0.01913 A124 0.27451 A125 0.00129 A126 -0.01257 A127 -0.02180 A128 0.01095 A129 -0.03070 A130 0.04412 A131 0.02379 A132 0.00286 A133 0.03088 A134 0.07955 A135 0.05469 A136 -0.21937 A137 0.01990 A138 -0.12185 A139 -0.04471 A140 0.03122 A141 -0.07134 A142 0.18635 D1 0.00665 D2 0.01180 D3 0.00052 D4 -0.00461 D5 0.00158 D6 0.01600 D7 -0.00139 D8 -0.04451 D9 -0.01489 D10 -0.05801 D11 -0.00848 D12 -0.01470 D13 0.00832 D14 0.00210 D15 0.01581 D16 0.02434 D17 -0.00478 D18 0.00375 D19 -0.01098 D20 0.00894 D21 -0.00455 D22 0.00336 D23 0.00708 D24 0.06227 D25 0.00054 D26 0.05573 D27 -0.01027 D28 -0.01823 D29 -0.00801 D30 0.01462 D31 0.00037 D32 0.02299 D33 -0.00264 D34 -0.00132 D35 -0.00347 D36 -0.00216 D37 0.00023 D38 0.00011 D39 0.00258 D40 0.00115 D41 0.00103 D42 0.00350 D43 -0.00229 D44 0.01651 D45 -0.00376 D46 0.01505 D47 0.00584 D48 0.00107 D49 0.00074 D50 -0.00404 D51 0.00142 D52 -0.01037 D53 0.00638 D54 -0.00542 D55 -0.00892 D56 -0.01311 D57 -0.00417 D58 -0.00836 D59 -0.00190 D60 -0.00400 D61 -0.00172 D62 -0.00697 D63 -0.00907 D64 -0.00678 D65 0.00165 D66 -0.01105 D67 0.00580 D68 -0.00690 D69 -0.01398 D70 -0.02413 D71 -0.01071 D72 -0.00183 D73 -0.01199 D74 0.00144 D75 -0.03611 D76 -0.04627 D77 -0.03285 D78 -0.00333 D79 -0.06104 D80 0.00384 D81 -0.02870 D82 -0.08641 D83 -0.02152 D84 -0.02065 D85 -0.07836 D86 -0.01347 D87 -0.00319 D88 0.02139 D89 0.02182 D90 -0.00265 D91 0.00278 D92 0.03766 D93 -0.00596 D94 -0.00053 D95 0.03435 D96 -0.01685 D97 -0.01142 D98 0.02345 D99 -0.01629 D100 0.05134 D101 -0.02436 D102 0.00900 D103 0.07663 D104 0.00093 D105 0.01152 D106 0.07915 D107 0.00345 D108 -0.01451 D109 -0.02318 D110 -0.03623 D111 -0.01764 D112 0.05630 D113 -0.00988 D114 0.01771 D115 0.09165 D116 0.02547 D117 0.01695 D118 0.09089 D119 0.02471 D120 -0.07520 D121 -0.10106 D122 -0.10435 D123 -0.00130 D124 0.00485 D125 0.00578 D126 -0.00696 D127 -0.00081 D128 0.00012 D129 0.02285 D130 0.02900 D131 0.02993 D132 0.02469 D133 -0.00938 D134 -0.00765 D135 -0.01213 D136 -0.03543 D137 0.05082 D138 0.03589 D139 0.01259 D140 0.09884 D141 0.01614 D142 -0.00715 D143 0.07910 D144 0.05588 D145 0.03786 D146 0.05080 D147 0.01721 D148 0.04884 D149 -0.01026 D150 -0.00260 D151 0.02904 D152 -0.03006 D153 0.01449 D154 0.04612 D155 -0.01298 D156 0.03618 D157 0.00345 D158 0.02084 D159 0.06589 D160 0.00850 D161 0.03782 D162 -0.01957 D163 0.03391 D164 -0.02348 D165 0.00420 D166 -0.03268 D167 0.01948 D168 0.00954 D169 0.02445 D170 -0.00752 D171 0.00739 D172 -0.01677 D173 -0.00185 D174 0.00372 D175 0.00306 D176 0.03477 D177 -0.17854 D178 -0.15762 D179 -0.23286 D180 0.03497 D181 -0.02392 D182 0.12595 D183 0.02374 D184 0.01679 D185 -0.01495 D186 -0.00802 D187 -0.01608 D188 0.02388 D189 0.00541 D190 -0.11452 D191 0.11053 D192 0.02613 D193 0.07426 D194 -0.08188 D195 -0.00667 D196 -0.02043 D197 -0.00169 D198 0.06198 D199 -0.02511 D200 0.02760 D201 -0.07792 D202 -0.02131 D203 -0.11060 D204 -0.12826 D205 -0.04428 D206 -0.07129 D207 0.06288 D208 0.02422 D209 0.16470 Eigenvalue 2 out of range, new value = 0.135230 Eigenvector: 1 R1 0.00656 R2 -0.00247 R3 0.00815 R4 0.01049 R5 -0.00118 R6 -0.00159 R7 0.00039 R8 -0.00939 R9 0.01044 R10 -0.00092 R11 -0.00850 R12 0.00426 R13 -0.00373 R14 -0.00175 R15 -0.00333 R16 0.00220 R17 -0.00074 R18 0.00162 R19 0.00047 R20 0.00468 R21 0.00585 R22 0.00815 R23 0.00912 R24 -0.00267 R25 0.00917 R26 0.00564 R27 0.00129 R28 0.00007 R29 -0.01341 R30 -0.00164 R31 -0.00051 R32 0.00025 R33 0.00757 R34 -0.00578 R35 0.01050 R36 0.00035 R37 0.00191 R38 -0.00211 R39 -0.00136 R40 0.00162 R41 0.00704 R42 0.00280 R43 -0.00191 R44 -0.00117 R45 0.00359 R46 0.00263 R47 -0.02085 R48 -0.00566 R49 0.02001 R50 0.02435 R51 0.01930 R52 0.02686 R53 -0.01251 R54 -0.00141 R55 0.00575 R56 -0.02357 R57 0.00515 R58 -0.00066 R59 0.03420 R60 0.00348 R61 -0.01477 R62 0.00463 R63 0.00878 R64 -0.00697 R65 0.00734 R66 -0.00799 R67 0.00411 R68 0.00287 R69 0.00469 R70 0.00769 R71 -0.00540 R72 0.00275 R73 0.00037 R74 0.00557 R75 -0.00115 R76 -0.00642 R77 0.00134 R78 -0.00926 R79 -0.00697 R80 0.00865 R81 -0.01864 R82 -0.01696 A1 -0.00086 A2 0.00039 A3 0.00042 A4 0.00763 A5 -0.01674 A6 0.00998 A7 -0.00468 A8 0.00191 A9 0.00365 A10 0.00842 A11 -0.00310 A12 -0.00563 A13 -0.00015 A14 -0.00045 A15 0.00034 A16 -0.00264 A17 -0.00437 A18 0.00691 A19 -0.00022 A20 -0.00735 A21 0.00741 A22 -0.02141 A23 0.01603 A24 0.00516 A25 -0.00834 A26 0.00492 A27 0.00330 A28 -0.00769 A29 0.00891 A30 -0.00105 A31 -0.00317 A32 0.00736 A33 0.00066 A34 -0.00343 A35 0.00807 A36 -0.00899 A37 0.00443 A38 0.01366 A39 -0.00478 A40 0.00185 A41 -0.02481 A42 0.01078 A43 -0.01944 A44 -0.02691 A45 0.04541 A46 0.02228 A47 -0.01048 A48 -0.01552 A49 -0.02906 A50 -0.02412 A51 -0.00680 A52 0.00983 A53 0.04284 A54 0.00539 A55 0.00049 A56 0.00961 A57 -0.00671 A58 0.00895 A59 -0.00869 A60 -0.00222 A61 -0.00410 A62 -0.02352 A63 0.01614 A64 0.03171 A65 0.01199 A66 -0.03116 A67 0.03560 A68 0.02290 A69 -0.00155 A70 -0.00252 A71 -0.01953 A72 -0.03651 A73 0.01499 A74 0.02220 A75 -0.02812 A76 -0.06041 A77 0.01205 A78 0.03681 A79 0.02098 A80 -0.00789 A81 0.00317 A82 0.03413 A83 -0.01836 A84 -0.03310 A85 -0.00003 A86 0.00582 A87 -0.01319 A88 0.01300 A89 0.01485 A90 -0.02105 A91 0.00014 A92 -0.04098 A93 0.00787 A94 0.05739 A95 -0.00575 A96 -0.02014 A97 -0.00475 A98 0.00077 A99 -0.00409 A100 -0.00478 A101 -0.00383 A102 0.00810 A103 -0.01267 A104 -0.02946 A105 0.04840 A106 0.00584 A107 0.00522 A108 0.00471 A109 -0.00902 A110 -0.00809 A111 -0.00708 A112 -0.00699 A113 -0.00698 A114 0.00321 A115 0.00873 A116 -0.01817 A117 0.04113 A118 -0.00244 A119 0.00900 A120 -0.02459 A121 0.00714 A122 0.09900 A123 0.08020 A124 -0.07943 A125 -0.01752 A126 0.00514 A127 0.01340 A128 0.01362 A129 -0.00861 A130 -0.00824 A131 0.01369 A132 -0.01859 A133 0.00537 A134 0.01280 A135 -0.04120 A136 0.03045 A137 0.00482 A138 0.02189 A139 0.01998 A140 -0.01246 A141 0.01929 A142 -0.05302 D1 -0.02623 D2 0.03074 D3 0.02417 D4 -0.03254 D5 -0.01391 D6 0.04102 D7 0.04671 D8 0.04942 D9 -0.00695 D10 -0.00424 D11 -0.02242 D12 0.00977 D13 0.02500 D14 0.05719 D15 0.02057 D16 0.03949 D17 -0.03964 D18 -0.02072 D19 -0.06070 D20 -0.00276 D21 -0.00139 D22 -0.04082 D23 -0.03041 D24 -0.03439 D25 0.00213 D26 -0.00185 D27 0.00313 D28 -0.01515 D29 -0.03261 D30 0.00773 D31 -0.01361 D32 0.02674 D33 -0.00228 D34 0.00664 D35 -0.00910 D36 -0.00017 D37 -0.01890 D38 -0.02048 D39 -0.01866 D40 -0.01210 D41 -0.01367 D42 -0.01185 D43 0.02007 D44 -0.00871 D45 0.01188 D46 -0.01690 D47 -0.01792 D48 -0.03166 D49 0.00901 D50 -0.00473 D51 0.01713 D52 0.02809 D53 -0.00959 D54 0.00137 D55 -0.00089 D56 -0.01002 D57 0.01294 D58 0.00381 D59 0.01058 D60 0.00918 D61 0.01429 D62 -0.00410 D63 -0.00550 D64 -0.00039 D65 -0.03360 D66 0.03757 D67 -0.02466 D68 0.04651 D69 -0.01917 D70 0.01639 D71 -0.01973 D72 -0.00046 D73 0.03511 D74 -0.00101 D75 0.00233 D76 0.03790 D77 0.00178 D78 0.00093 D79 -0.01084 D80 -0.02261 D81 -0.01137 D82 -0.02314 D83 -0.03491 D84 0.01130 D85 -0.00046 D86 -0.01223 D87 0.05858 D88 0.04173 D89 0.03721 D90 -0.02111 D91 -0.03764 D92 -0.03611 D93 -0.04844 D94 -0.06496 D95 -0.06343 D96 -0.05823 D97 -0.07476 D98 -0.07323 D99 0.04716 D100 0.10148 D101 0.04300 D102 0.06891 D103 0.12323 D104 0.06475 D105 0.07511 D106 0.12943 D107 0.07095 D108 0.19574 D109 0.19652 D110 0.20718 D111 0.03770 D112 0.04049 D113 0.01887 D114 -0.00137 D115 0.00142 D116 -0.02020 D117 0.05716 D118 0.05995 D119 0.03833 D120 0.01770 D121 0.03011 D122 -0.01242 D123 0.04554 D124 0.01724 D125 0.05039 D126 0.05570 D127 0.02740 D128 0.06055 D129 0.04924 D130 0.02095 D131 0.05410 D132 -0.05572 D133 -0.04453 D134 -0.04948 D135 -0.08151 D136 -0.06844 D137 -0.05565 D138 -0.08109 D139 -0.06803 D140 -0.05524 D141 -0.09396 D142 -0.08089 D143 -0.06810 D144 0.00730 D145 0.01817 D146 0.04495 D147 -0.11206 D148 -0.12216 D149 -0.14019 D150 -0.17380 D151 -0.18390 D152 -0.20192 D153 -0.12284 D154 -0.13294 D155 -0.15096 D156 -0.04370 D157 -0.01354 D158 -0.04720 D159 0.07749 D160 0.08206 D161 0.07296 D162 0.07753 D163 0.07778 D164 0.08235 D165 0.01657 D166 0.00547 D167 0.05091 D168 -0.04753 D169 -0.06342 D170 -0.00199 D171 -0.01788 D172 -0.02648 D173 -0.04237 D174 -0.02107 D175 -0.03745 D176 -0.04845 D177 0.12539 D178 0.12473 D179 0.11296 D180 0.10340 D181 0.10481 D182 0.15973 D183 -0.01414 D184 -0.02135 D185 -0.02435 D186 0.00692 D187 0.00877 D188 0.00032 D189 0.02679 D190 0.01567 D191 -0.01279 D192 0.07666 D193 0.07105 D194 0.11620 D195 -0.13264 D196 -0.14979 D197 -0.14429 D198 -0.09447 D199 -0.10585 D200 -0.08507 D201 -0.16776 D202 -0.18419 D203 -0.15475 D204 -0.03687 D205 -0.04064 D206 -0.02826 D207 0.02621 D208 0.05388 D209 0.00847 Cosine: 0.936 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.76373 -2.76373 Cosine: 0.936 > 0.500 Length: 1.406 GDIIS step was calculated using 2 of the last 36 vectors. Maximum step size ( 0.347) exceeded in Quadratic search. -- Step size scaled by 0.088 Iteration 1 RMS(Cart)= 0.17126566 RMS(Int)= 0.00212105 Iteration 2 RMS(Cart)= 0.00666088 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00001745 RMS(Int)= 0.00004051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05699 -0.00030 -0.00004 -0.00013 -0.00017 2.05683 R2 2.04182 -0.00039 -0.00001 -0.00031 -0.00032 2.04150 R3 2.05392 -0.00048 -0.00001 -0.00007 -0.00008 2.05384 R4 2.04374 -0.00053 -0.00007 -0.00026 -0.00032 2.04341 R5 2.05035 0.00008 0.00009 0.00033 0.00042 2.05077 R6 2.08606 -0.00003 -0.00006 -0.00027 -0.00033 2.08574 R7 2.09250 -0.00000 0.00005 0.00025 0.00030 2.09279 R8 2.07671 0.00022 0.00005 0.00003 0.00008 2.07679 R9 2.07584 -0.00044 -0.00001 -0.00002 -0.00003 2.07581 R10 2.07096 -0.00008 -0.00004 -0.00012 -0.00016 2.07080 R11 2.07550 -0.00010 0.00012 0.00052 0.00064 2.07614 R12 2.07203 -0.00016 0.00001 0.00007 0.00009 2.07211 R13 2.07259 0.00050 0.00004 -0.00020 -0.00017 2.07242 R14 2.07111 -0.00001 -0.00001 -0.00008 -0.00009 2.07102 R15 2.07892 0.00011 -0.00006 -0.00031 -0.00037 2.07855 R16 2.06704 -0.00038 -0.00010 -0.00055 -0.00065 2.06639 R17 2.06695 0.00018 -0.00004 -0.00015 -0.00019 2.06675 R18 2.06568 -0.00013 -0.00000 -0.00007 -0.00007 2.06561 R19 2.06350 0.00007 0.00006 0.00020 0.00026 2.06376 R20 1.90828 -0.00014 0.00002 0.00014 0.00016 1.90844 R21 1.90864 -0.00024 0.00006 0.00042 0.00048 1.90912 R22 1.90940 -0.00037 0.00004 0.00026 0.00030 1.90971 R23 1.90621 -0.00043 0.00005 0.00033 0.00038 1.90660 R24 1.85021 0.00010 -0.00012 -0.00051 -0.00062 1.84958 R25 1.84639 -0.00082 -0.00001 -0.00019 -0.00019 1.84619 R26 1.84742 0.00071 0.00011 0.00125 0.00136 1.84878 R27 2.52914 -0.00005 0.00007 0.00038 0.00045 2.52960 R28 2.53560 -0.00011 -0.00004 -0.00015 -0.00019 2.53541 R29 2.46897 0.00195 0.00002 0.00028 0.00030 2.46926 R30 2.62177 0.00096 -0.00032 -0.00149 -0.00179 2.61998 R31 2.63657 0.00157 -0.00007 -0.00003 -0.00010 2.63647 R32 2.66611 -0.00006 -0.00001 -0.00007 -0.00009 2.66602 R33 2.62066 0.00061 0.00002 0.00018 0.00018 2.62083 R34 2.52474 0.00031 -0.00007 -0.00034 -0.00040 2.52434 R35 2.62476 -0.00079 0.00023 0.00110 0.00135 2.62611 R36 2.54446 0.00011 0.00005 0.00030 0.00035 2.54481 R37 2.56140 0.00026 -0.00011 -0.00036 -0.00047 2.56093 R38 2.52994 0.00004 0.00004 0.00018 0.00022 2.53017 R39 2.85484 0.00020 0.00008 0.00041 0.00049 2.85533 R40 2.65683 -0.00058 -0.00003 -0.00039 -0.00041 2.65641 R41 2.55648 -0.00034 -0.00000 0.00001 0.00000 2.55649 R42 2.60393 0.00016 -0.00017 -0.00059 -0.00076 2.60317 R43 2.80335 0.00011 -0.00005 -0.00039 -0.00043 2.80292 R44 2.87044 0.00001 0.00004 0.00017 0.00021 2.87065 R45 2.60202 0.00064 0.00027 0.00144 0.00171 2.60373 R46 2.32810 -0.00068 -0.00001 -0.00006 -0.00007 2.32803 R47 2.93614 0.00336 0.00044 0.00213 0.00255 2.93868 R48 2.92568 0.00009 0.00023 0.00110 0.00131 2.92699 R49 2.66233 -0.00278 -0.00030 -0.00155 -0.00185 2.66047 R50 2.93255 -0.00142 -0.00014 -0.00034 -0.00050 2.93205 R51 2.89967 -0.00160 -0.00033 -0.00092 -0.00123 2.89844 R52 2.66340 0.00067 -0.00021 -0.00140 -0.00161 2.66180 R53 2.90100 0.00053 0.00016 0.00024 0.00039 2.90139 R54 2.70194 0.00132 -0.00014 -0.00053 -0.00067 2.70127 R55 2.93883 0.00079 0.00012 0.00057 0.00066 2.93949 R56 2.65808 0.00330 -0.00009 0.00033 0.00023 2.65831 R57 2.87154 0.00014 0.00038 0.00170 0.00208 2.87361 R58 2.70670 -0.00017 -0.00007 -0.00043 -0.00047 2.70622 R59 2.86922 -0.00023 0.00034 0.00173 0.00207 2.87129 R60 2.69721 0.00097 0.00050 0.00253 0.00306 2.70027 R61 2.71298 0.00308 0.00015 0.00108 0.00123 2.71421 R62 2.68940 -0.00245 0.00007 -0.00064 -0.00053 2.68887 R63 2.76847 -0.00027 0.00041 0.00200 0.00240 2.77087 R64 2.69728 0.00082 -0.00028 -0.00145 -0.00173 2.69556 R65 2.73908 -0.00196 -0.00018 -0.00109 -0.00127 2.73781 R66 2.75727 -0.00247 -0.00011 -0.00019 -0.00031 2.75697 R67 3.02939 -0.00049 0.00011 0.00039 0.00050 3.02988 R68 1.83761 -0.00025 0.00002 -0.00001 0.00001 1.83762 R69 3.03916 -0.00153 0.00014 0.00004 0.00019 3.03935 R70 1.83863 -0.00070 0.00001 -0.00008 -0.00007 1.83855 R71 3.00920 0.00053 0.00007 0.00055 0.00062 3.00982 R72 1.83764 -0.00031 0.00000 -0.00011 -0.00011 1.83754 R73 3.03476 0.00006 0.00016 0.00082 0.00099 3.03575 R74 1.83736 -0.00063 0.00000 -0.00011 -0.00011 1.83724 R75 2.81075 0.00075 -0.00004 0.00003 -0.00001 2.81073 R76 2.78760 0.00360 -0.00008 0.00008 0.00000 2.78760 R77 2.79116 -0.00031 0.00002 -0.00003 -0.00001 2.79116 R78 3.02388 0.00013 0.00014 0.00063 0.00077 3.02464 R79 3.01278 -0.00279 0.00017 0.00024 0.00041 3.01319 R80 3.00936 -0.00265 -0.00004 0.00010 0.00006 3.00942 R81 3.07519 0.00005 -0.00012 0.00026 0.00014 3.07532 R82 3.10449 -0.00374 -0.00023 -0.00089 -0.00112 3.10337 A1 2.02162 0.00003 -0.00003 -0.00015 -0.00018 2.02144 A2 2.01188 0.00002 -0.00001 -0.00004 -0.00005 2.01183 A3 2.24968 -0.00005 0.00004 0.00019 0.00023 2.24991 A4 2.17123 0.00009 -0.00071 -0.00348 -0.00420 2.16703 A5 2.12783 -0.00099 0.00073 0.00331 0.00403 2.13186 A6 1.98398 0.00090 -0.00002 0.00018 0.00018 1.98417 A7 2.02541 -0.00032 0.00026 0.00110 0.00136 2.02677 A8 1.94007 0.00059 -0.00025 -0.00102 -0.00127 1.93880 A9 2.31755 -0.00027 -0.00003 -0.00010 -0.00013 2.31743 A10 2.21632 -0.00025 -0.00012 -0.00042 -0.00055 2.21576 A11 1.83242 0.00026 0.00012 0.00056 0.00071 1.83313 A12 2.23440 -0.00001 -0.00001 -0.00014 -0.00016 2.23424 A13 2.07017 0.00016 -0.00022 -0.00106 -0.00129 2.06889 A14 2.13565 0.00021 0.00006 0.00032 0.00037 2.13602 A15 2.07725 -0.00037 0.00017 0.00075 0.00093 2.07818 A16 2.06244 0.00012 -0.00000 -0.00006 -0.00006 2.06238 A17 2.06465 0.00007 0.00003 0.00010 0.00013 2.06478 A18 2.15596 -0.00018 -0.00003 -0.00004 -0.00008 2.15588 A19 2.14360 0.00018 0.00012 0.00047 0.00059 2.14419 A20 2.00172 -0.00005 0.00001 0.00007 0.00008 2.00180 A21 2.13766 -0.00013 -0.00013 -0.00053 -0.00065 2.13700 A22 2.07195 0.00041 0.00014 0.00070 0.00085 2.07280 A23 2.04338 -0.00034 -0.00022 -0.00110 -0.00132 2.04206 A24 2.16781 -0.00007 0.00008 0.00040 0.00049 2.16830 A25 2.02430 0.00028 0.00008 0.00041 0.00049 2.02479 A26 2.12358 -0.00020 -0.00016 -0.00074 -0.00091 2.12266 A27 2.13528 -0.00008 0.00009 0.00032 0.00041 2.13569 A28 2.01704 0.00004 -0.00001 -0.00016 -0.00017 2.01687 A29 2.16055 -0.00006 0.00002 0.00028 0.00030 2.16085 A30 2.10541 0.00002 -0.00002 -0.00016 -0.00018 2.10523 A31 1.83007 0.00008 0.00005 0.00013 0.00018 1.83024 A32 1.91966 -0.00021 -0.00001 0.00012 0.00011 1.91977 A33 1.92867 0.00009 0.00005 0.00011 0.00017 1.92884 A34 1.92079 0.00003 -0.00002 -0.00009 -0.00011 1.92068 A35 1.94361 -0.00023 -0.00005 -0.00005 -0.00010 1.94351 A36 1.91940 0.00022 -0.00001 -0.00021 -0.00023 1.91917 A37 1.92497 -0.00111 -0.00074 -0.00376 -0.00447 1.92050 A38 1.95172 0.00096 -0.00003 0.00045 0.00047 1.95220 A39 1.94011 -0.00053 -0.00025 -0.00165 -0.00192 1.93819 A40 1.77657 -0.00183 0.00056 0.00142 0.00185 1.77842 A41 1.97313 0.00252 0.00049 0.00331 0.00384 1.97697 A42 1.89161 -0.00003 0.00005 0.00063 0.00070 1.89231 A43 1.90427 0.00136 -0.00020 -0.00018 -0.00037 1.90390 A44 1.91385 -0.00008 -0.00019 -0.00106 -0.00124 1.91261 A45 1.89315 -0.00012 -0.00022 -0.00068 -0.00093 1.89223 A46 1.77398 0.00060 -0.00059 -0.00119 -0.00186 1.77213 A47 1.98106 -0.00085 0.00127 0.00429 0.00559 1.98665 A48 1.99387 -0.00077 -0.00011 -0.00125 -0.00132 1.99255 A49 1.91741 -0.00125 -0.00015 -0.00283 -0.00296 1.91445 A50 1.91808 -0.00043 0.00031 0.00059 0.00091 1.91899 A51 1.90250 0.00012 0.00016 0.00139 0.00152 1.90402 A52 1.79842 0.00096 0.00101 0.00538 0.00629 1.80471 A53 2.02185 0.00124 -0.00068 -0.00199 -0.00263 2.01922 A54 1.90212 -0.00068 -0.00059 -0.00232 -0.00285 1.89927 A55 1.93699 0.00031 0.00022 0.00085 0.00108 1.93808 A56 1.93773 0.00040 0.00017 -0.00071 -0.00050 1.93723 A57 1.95515 0.00009 0.00010 0.00136 0.00142 1.95656 A58 1.79574 -0.00011 -0.00048 -0.00161 -0.00219 1.79354 A59 1.94622 -0.00129 0.00103 0.00552 0.00656 1.95278 A60 1.88522 0.00060 -0.00112 -0.00587 -0.00695 1.87827 A61 1.89053 -0.00070 -0.00046 -0.00270 -0.00315 1.88737 A62 1.92487 0.00267 0.00028 0.00206 0.00232 1.92719 A63 1.91663 0.00094 0.00006 0.00082 0.00089 1.91752 A64 1.98084 0.00166 0.00080 0.00464 0.00546 1.98630 A65 1.87999 0.00069 -0.00003 0.00018 0.00010 1.88009 A66 1.87002 -0.00531 -0.00066 -0.00506 -0.00569 1.86434 A67 1.89492 -0.00003 -0.00038 -0.00211 -0.00251 1.89242 A68 1.91872 -0.00145 -0.00021 0.00050 0.00029 1.91900 A69 1.92342 -0.00037 -0.00009 -0.00027 -0.00036 1.92307 A70 1.98773 -0.00263 0.00119 0.00360 0.00481 1.99254 A71 1.80595 0.00034 -0.00030 -0.00070 -0.00104 1.80491 A72 1.92997 0.00423 -0.00023 -0.00115 -0.00137 1.92860 A73 1.92484 -0.00058 0.00045 0.00298 0.00342 1.92827 A74 1.86832 0.00110 -0.00003 -0.00046 -0.00049 1.86783 A75 1.96158 0.00024 -0.00026 -0.00113 -0.00138 1.96020 A76 2.02027 0.00111 -0.00032 -0.00180 -0.00210 2.01817 A77 1.80294 -0.00042 0.00035 0.00040 0.00070 1.80364 A78 1.88762 -0.00153 -0.00022 -0.00010 -0.00030 1.88732 A79 1.88847 -0.00012 -0.00012 -0.00012 -0.00023 1.88825 A80 1.92636 0.00024 -0.00015 -0.00064 -0.00082 1.92554 A81 1.90640 -0.00028 0.00010 0.00095 0.00107 1.90747 A82 1.98281 -0.00025 -0.00055 -0.00363 -0.00415 1.97866 A83 1.86932 -0.00008 0.00026 0.00127 0.00145 1.87077 A84 1.88868 0.00047 0.00049 0.00237 0.00289 1.89157 A85 1.91382 -0.00082 0.00027 0.00124 0.00151 1.91533 A86 1.94737 0.00787 0.00072 0.00628 0.00700 1.95437 A87 1.88125 0.00164 -0.00069 -0.00306 -0.00374 1.87751 A88 1.92562 -0.00480 -0.00037 -0.00372 -0.00410 1.92152 A89 1.91030 0.00184 0.00023 0.00220 0.00242 1.91272 A90 1.88448 -0.00567 -0.00017 -0.00300 -0.00317 1.88130 A91 1.91357 -0.00079 0.00026 0.00050 0.00076 1.91432 A92 1.91132 0.00752 -0.00012 -0.00098 -0.00110 1.91021 A93 1.86687 0.00446 -0.00016 0.00014 -0.00002 1.86685 A94 1.93756 -0.00378 0.00070 0.00356 0.00426 1.94182 A95 1.89393 0.00173 -0.00006 -0.00137 -0.00143 1.89250 A96 1.93914 -0.00886 -0.00065 -0.00196 -0.00260 1.93653 A97 1.93882 0.00018 -0.00002 -0.00015 -0.00016 1.93866 A98 2.06597 0.00028 0.00006 0.00035 0.00040 2.06637 A99 1.82133 -0.00143 0.00019 0.00060 0.00079 1.82212 A100 1.84682 -0.00031 -0.00005 -0.00031 -0.00040 1.84641 A101 2.22954 -0.00267 -0.00099 -0.00453 -0.00562 2.22392 A102 2.19557 0.00289 0.00037 0.00243 0.00268 2.19825 A103 2.04611 0.00036 0.00004 0.00003 0.00006 2.04617 A104 2.10868 0.00104 0.00086 0.00381 0.00465 2.11333 A105 2.06494 -0.00135 -0.00122 -0.00622 -0.00744 2.05750 A106 2.06839 -0.00023 -0.00035 -0.00155 -0.00191 2.06648 A107 2.05358 -0.00006 -0.00014 -0.00061 -0.00075 2.05282 A108 2.07863 0.00023 0.00009 0.00058 0.00067 2.07929 A109 2.05448 0.00006 -0.00083 -0.00440 -0.00566 2.04883 A110 2.02933 -0.00002 -0.00083 -0.00436 -0.00558 2.02375 A111 2.13433 -0.00023 -0.00100 -0.00509 -0.00648 2.12785 A112 1.95145 0.00007 -0.00005 -0.00018 -0.00023 1.95121 A113 1.94389 0.00021 0.00016 0.00066 0.00081 1.94470 A114 1.99288 -0.00008 0.00000 0.00004 0.00004 1.99292 A115 1.91413 -0.00018 -0.00008 -0.00055 -0.00063 1.91350 A116 1.91909 0.00170 0.00073 0.00284 0.00349 1.92258 A117 1.87644 -0.00090 0.00034 0.00135 0.00160 1.87805 A118 1.86209 -0.00244 -0.00030 -0.00296 -0.00326 1.85882 A119 1.89378 -0.00169 -0.00027 -0.00267 -0.00295 1.89083 A120 1.87939 0.00074 0.00244 0.01159 0.01404 1.89343 A121 2.14190 0.00048 -0.00072 -0.00465 -0.00537 2.13653 A122 2.12071 -0.01732 0.00158 0.00374 0.00532 2.12604 A123 2.11961 -0.01906 0.00076 0.00085 0.00161 2.12122 A124 2.25250 -0.03378 -0.00169 -0.01327 -0.01496 2.23754 A125 1.79141 0.00047 0.00017 0.00042 0.00059 1.79199 A126 2.02420 -0.00023 -0.00001 0.00014 0.00013 2.02433 A127 1.77959 -0.00038 -0.00011 -0.00046 -0.00057 1.77902 A128 2.01907 -0.00049 0.00015 0.00173 0.00189 2.02096 A129 1.79023 0.00049 -0.00020 -0.00088 -0.00108 1.78915 A130 2.02322 0.00025 -0.00003 -0.00112 -0.00115 2.02207 A131 2.00209 0.00060 0.00006 0.00123 0.00129 2.00338 A132 1.79569 0.00054 -0.00018 -0.00048 -0.00065 1.79503 A133 1.80305 -0.00192 -0.00092 -0.00502 -0.00594 1.79711 A134 2.04696 -0.00676 0.00010 -0.00220 -0.00210 2.04486 A135 1.98549 -0.00558 0.00019 -0.00055 -0.00036 1.98513 A136 1.80039 0.01519 0.00065 0.00713 0.00778 1.80817 A137 2.03727 -0.00127 -0.00028 -0.00164 -0.00192 2.03535 A138 1.79660 0.01117 0.00050 0.00427 0.00477 1.80137 A139 1.71047 0.00875 -0.00038 -0.00112 -0.00149 1.70898 A140 2.05270 -0.00085 0.00025 0.00027 0.00052 2.05322 A141 1.99346 0.00220 0.00056 0.00293 0.00349 1.99695 A142 1.82929 -0.01954 -0.00080 -0.00520 -0.00600 1.82329 D1 3.13960 0.00019 -0.00001 0.00054 0.00053 3.14013 D2 -0.00085 -0.00025 -0.00070 -0.00183 -0.00254 -0.00339 D3 -3.13991 -0.00024 -0.00013 -0.00052 -0.00066 -3.14056 D4 0.00055 0.00020 0.00056 0.00184 0.00240 0.00295 D5 -3.11014 -0.00019 0.00037 -0.00022 0.00012 -3.11002 D6 0.01376 -0.00055 0.00015 0.00072 0.00086 0.01463 D7 3.10667 0.00012 -0.00043 0.00129 0.00089 3.10756 D8 0.11989 0.00043 0.00441 0.01738 0.02174 0.14163 D9 -0.01773 0.00045 -0.00020 0.00046 0.00026 -0.01747 D10 -3.00450 0.00077 0.00464 0.01654 0.02111 -2.98340 D11 0.00075 0.00009 0.00095 0.00259 0.00353 0.00428 D12 -3.13113 0.00014 0.00087 0.00326 0.00413 -3.12700 D13 3.12608 -0.00022 -0.00001 0.00126 0.00123 3.12731 D14 -0.00580 -0.00017 -0.00009 0.00192 0.00183 -0.00397 D15 -0.00104 -0.00015 -0.00106 -0.00247 -0.00353 -0.00457 D16 -3.12637 -0.00021 -0.00150 -0.00301 -0.00451 -3.13088 D17 -3.12197 0.00024 0.00016 -0.00076 -0.00059 -3.12257 D18 0.03588 0.00018 -0.00028 -0.00131 -0.00158 0.03430 D19 -0.00458 0.00044 -0.00003 -0.00164 -0.00167 -0.00624 D20 3.11711 0.00006 -0.00120 -0.00326 -0.00447 3.11264 D21 0.00015 0.00009 -0.00011 -0.00054 -0.00063 -0.00049 D22 3.12983 0.00003 -0.00001 -0.00135 -0.00137 3.12846 D23 0.01326 -0.00016 0.00016 -0.00139 -0.00123 0.01203 D24 3.00394 -0.00109 -0.00469 -0.01787 -0.02263 2.98131 D25 -3.11849 -0.00010 0.00009 -0.00072 -0.00061 -3.11910 D26 -0.12780 -0.00104 -0.00476 -0.01719 -0.02202 -0.14982 D27 0.00048 0.00002 0.00042 0.00055 0.00097 0.00146 D28 3.12637 0.00009 0.00084 0.00108 0.00192 3.12829 D29 -2.95181 0.00011 -0.00002 -0.00065 -0.00067 -2.95248 D30 -0.24150 -0.00011 -0.00109 -0.00495 -0.00603 -0.24753 D31 0.20611 0.00004 -0.00045 -0.00119 -0.00164 0.20447 D32 2.91642 -0.00017 -0.00152 -0.00548 -0.00701 2.90941 D33 -0.00275 0.00011 0.00005 -0.00006 -0.00000 -0.00276 D34 -3.12141 0.00003 -0.00023 -0.00085 -0.00108 -3.12249 D35 3.12103 0.00016 0.00008 -0.00039 -0.00030 3.12073 D36 0.00237 0.00008 -0.00020 -0.00119 -0.00138 0.00099 D37 -0.91171 0.00013 0.00118 0.00533 0.00652 -0.90520 D38 1.09605 0.00013 0.00122 0.00551 0.00673 1.10278 D39 -3.03969 0.00001 0.00114 0.00525 0.00639 -3.03330 D40 2.24772 0.00008 0.00115 0.00566 0.00681 2.25453 D41 -2.02771 0.00008 0.00119 0.00584 0.00703 -2.02068 D42 0.11974 -0.00004 0.00110 0.00558 0.00668 0.12643 D43 3.02020 -0.00012 -0.00097 -0.00441 -0.00538 3.01482 D44 0.26002 0.00004 0.00023 0.00385 0.00410 0.26412 D45 -0.14261 -0.00004 -0.00071 -0.00367 -0.00438 -0.14698 D46 -2.90279 0.00012 0.00048 0.00460 0.00510 -2.89768 D47 -0.01755 0.00008 0.00061 0.00371 0.00433 -0.01322 D48 3.11492 0.00022 0.00062 0.00243 0.00306 3.11799 D49 3.13406 -0.00003 0.00047 0.00286 0.00333 3.13740 D50 -0.01665 0.00010 0.00048 0.00159 0.00207 -0.01458 D51 -2.98146 -0.00015 0.00043 0.00266 0.00308 -2.97838 D52 -0.21147 0.00022 -0.00028 -0.00318 -0.00344 -0.21491 D53 0.15026 -0.00004 0.00057 0.00350 0.00407 0.15433 D54 2.92025 0.00034 -0.00014 -0.00234 -0.00245 2.91780 D55 -3.14139 0.00015 0.00019 -0.00197 -0.00177 3.14002 D56 0.02116 0.00019 0.00073 -0.00012 0.00060 0.02176 D57 0.00939 0.00002 0.00018 -0.00068 -0.00049 0.00890 D58 -3.11124 0.00006 0.00072 0.00117 0.00188 -3.10936 D59 -2.23522 0.00002 -0.00124 -0.00579 -0.00704 -2.24225 D60 2.02138 -0.00000 -0.00130 -0.00600 -0.00730 2.01408 D61 -0.11261 -0.00004 -0.00123 -0.00571 -0.00694 -0.11955 D62 0.89667 0.00017 -0.00123 -0.00715 -0.00838 0.88829 D63 -1.12991 0.00014 -0.00129 -0.00735 -0.00864 -1.13855 D64 3.01928 0.00011 -0.00122 -0.00707 -0.00828 3.01100 D65 3.01264 -0.00015 -0.00250 -0.01322 -0.01565 2.99699 D66 0.25978 0.00038 0.00566 0.02734 0.03293 0.29270 D67 -0.14919 -0.00019 -0.00302 -0.01500 -0.01794 -0.16713 D68 -2.90206 0.00034 0.00515 0.02557 0.03064 -2.87142 D69 -0.53065 0.00041 0.00484 0.02175 0.02659 -0.50406 D70 -2.57395 0.00095 0.00402 0.01952 0.02357 -2.55038 D71 1.63413 0.00048 0.00441 0.01977 0.02420 1.65833 D72 1.54320 0.00005 0.00478 0.02138 0.02615 1.56935 D73 -0.50010 0.00060 0.00396 0.01914 0.02313 -0.47697 D74 -2.57520 0.00012 0.00435 0.01939 0.02376 -2.55144 D75 -2.71480 0.00007 0.00537 0.02439 0.02974 -2.68506 D76 1.52509 0.00062 0.00455 0.02215 0.02672 1.55181 D77 -0.55002 0.00014 0.00495 0.02240 0.02735 -0.52266 D78 -1.97789 -0.00024 -0.00407 -0.02254 -0.02662 -2.00451 D79 0.16592 0.00379 -0.00351 -0.01874 -0.02227 0.14365 D80 2.23314 -0.00136 -0.00388 -0.02214 -0.02601 2.20713 D81 2.25059 0.00164 -0.00351 -0.01915 -0.02266 2.22793 D82 -1.88879 0.00567 -0.00296 -0.01536 -0.01831 -1.90709 D83 0.17844 0.00053 -0.00332 -0.01875 -0.02205 0.15639 D84 0.16671 -0.00030 -0.00437 -0.02389 -0.02825 0.13846 D85 2.31052 0.00373 -0.00381 -0.02009 -0.02390 2.28662 D86 -1.90545 -0.00142 -0.00417 -0.02349 -0.02764 -1.93309 D87 -0.81003 0.00015 0.00062 0.00325 0.00387 -0.80616 D88 1.36591 0.00020 -0.00018 -0.00051 -0.00064 1.36526 D89 -2.96166 -0.00069 0.00078 0.00333 0.00406 -2.95760 D90 0.48758 0.00011 0.00552 0.01447 0.01998 0.50756 D91 -1.58605 -0.00044 0.00548 0.01580 0.02129 -1.56477 D92 2.68053 -0.00052 0.00659 0.02106 0.02768 2.70820 D93 2.50821 0.00085 0.00495 0.01262 0.01754 2.52575 D94 0.43458 0.00029 0.00491 0.01396 0.01885 0.45343 D95 -1.58202 0.00022 0.00602 0.01922 0.02524 -1.55678 D96 -1.62572 -0.00014 0.00510 0.01260 0.01769 -1.60803 D97 2.58384 -0.00070 0.00507 0.01394 0.01899 2.60283 D98 0.56723 -0.00077 0.00618 0.01920 0.02538 0.59261 D99 -2.92587 0.00102 -0.00354 -0.00866 -0.01221 -2.93809 D100 -0.78206 -0.00268 -0.00327 -0.00713 -0.01041 -0.79247 D101 1.31398 0.00129 -0.00312 -0.00707 -0.01019 1.30379 D102 1.34372 -0.00078 -0.00295 -0.00745 -0.01040 1.33332 D103 -2.79565 -0.00448 -0.00269 -0.00591 -0.00860 -2.80425 D104 -0.69961 -0.00051 -0.00253 -0.00585 -0.00838 -0.70798 D105 -0.79677 0.00026 -0.00405 -0.01122 -0.01527 -0.81204 D106 1.34705 -0.00344 -0.00378 -0.00969 -0.01347 1.33358 D107 -2.84010 0.00053 -0.00363 -0.00963 -0.01325 -2.85334 D108 2.44283 -0.00022 0.00362 0.00817 0.01179 2.45462 D109 -1.72083 0.00087 0.00404 0.01028 0.01435 -1.70649 D110 0.30241 0.00050 0.00410 0.01090 0.01498 0.31739 D111 2.80164 0.00000 -0.00415 -0.01449 -0.01862 2.78302 D112 0.67776 -0.00182 -0.00423 -0.01492 -0.01915 0.65861 D113 -1.38174 -0.00023 -0.00403 -0.01413 -0.01816 -1.39990 D114 -1.43872 -0.00112 -0.00365 -0.01466 -0.01831 -1.45704 D115 2.72058 -0.00295 -0.00374 -0.01510 -0.01884 2.70174 D116 0.66108 -0.00136 -0.00354 -0.01430 -0.01785 0.64323 D117 0.71788 0.00053 -0.00417 -0.01512 -0.01928 0.69860 D118 -1.40600 -0.00129 -0.00425 -0.01556 -0.01981 -1.42581 D119 2.81769 0.00029 -0.00405 -0.01476 -0.01882 2.79886 D120 1.17726 0.00035 -0.00643 -0.03295 -0.03938 1.13788 D121 -0.99525 0.00100 -0.00586 -0.02881 -0.03470 -1.02995 D122 -3.01251 -0.00050 -0.00632 -0.03279 -0.03907 -3.05158 D123 2.12063 -0.00003 -0.00593 -0.01869 -0.02460 2.09603 D124 -0.02491 -0.00009 -0.00529 -0.01533 -0.02061 -0.04552 D125 -2.10935 -0.00046 -0.00574 -0.01696 -0.02270 -2.13205 D126 -2.08944 0.00046 -0.00587 -0.01895 -0.02481 -2.11425 D127 2.04821 0.00040 -0.00522 -0.01559 -0.02081 2.02740 D128 -0.03624 0.00002 -0.00567 -0.01722 -0.02290 -0.05913 D129 -0.02942 -0.00080 -0.00542 -0.01600 -0.02141 -0.05083 D130 -2.17495 -0.00086 -0.00477 -0.01264 -0.01742 -2.19237 D131 2.02379 -0.00123 -0.00523 -0.01427 -0.01950 2.00428 D132 1.35553 0.00009 -0.00493 -0.01207 -0.01699 1.33854 D133 -0.82734 0.00062 -0.00608 -0.01848 -0.02463 -0.85197 D134 -2.78823 0.00107 -0.00541 -0.01611 -0.02146 -2.80969 D135 0.92105 0.00117 0.00009 0.01784 0.01793 0.93899 D136 3.05307 0.00216 0.00067 0.02112 0.02179 3.07486 D137 -1.14316 -0.00187 0.00063 0.01979 0.02043 -1.12273 D138 -1.20372 -0.00106 -0.00008 0.01655 0.01644 -1.18728 D139 0.92830 -0.00008 0.00050 0.01983 0.02030 0.94860 D140 3.01526 -0.00411 0.00046 0.01850 0.01894 3.03419 D141 3.00651 0.00063 -0.00007 0.01695 0.01690 3.02341 D142 -1.14466 0.00161 0.00050 0.02023 0.02076 -1.12390 D143 0.94230 -0.00242 0.00046 0.01890 0.01940 0.96169 D144 -1.80764 -0.00143 0.00186 0.01368 0.01556 -1.79208 D145 0.24772 -0.00135 0.00133 0.01101 0.01233 0.26005 D146 2.38481 -0.00202 0.00188 0.01374 0.01563 2.40044 D147 -2.52341 -0.00100 0.00654 0.03774 0.04427 -2.47914 D148 1.64437 -0.00256 0.00583 0.03546 0.04130 1.68566 D149 -0.46496 0.00382 0.00587 0.03612 0.04199 -0.42297 D150 1.62903 0.00198 0.00635 0.03758 0.04392 1.67295 D151 -0.48638 0.00043 0.00565 0.03531 0.04094 -0.44544 D152 -2.59571 0.00680 0.00568 0.03596 0.04163 -2.55407 D153 -0.39567 0.00036 0.00614 0.03697 0.04311 -0.35256 D154 -2.51108 -0.00120 0.00543 0.03469 0.04013 -2.47095 D155 1.66278 0.00518 0.00547 0.03534 0.04082 1.70360 D156 -1.31270 -0.00001 -0.00047 -0.00243 -0.00291 -1.31560 D157 0.71051 -0.00004 -0.00111 -0.00536 -0.00650 0.70401 D158 2.84553 -0.00076 0.00000 -0.00211 -0.00212 2.84341 D159 -3.14136 -0.00081 0.00611 0.04346 0.04958 -3.09178 D160 0.18418 -0.00003 0.01192 0.06298 0.07489 0.25907 D161 -0.98756 0.00006 0.00645 0.04575 0.05223 -0.93533 D162 2.33799 0.00084 0.01226 0.06527 0.07754 2.41552 D163 1.02439 -0.00087 0.00656 0.04512 0.05167 1.07606 D164 -1.93325 -0.00009 0.01237 0.06464 0.07698 -1.85627 D165 1.50217 0.00090 0.00197 0.00548 0.00745 1.50961 D166 -0.57236 0.00171 0.00135 0.00226 0.00364 -0.56872 D167 -2.72236 0.00141 0.00164 0.00419 0.00584 -2.71652 D168 1.63894 0.00022 0.00516 0.02174 0.02690 1.66583 D169 -1.11725 0.00000 0.00609 0.02873 0.03483 -1.08242 D170 -2.51966 0.00007 0.00451 0.01854 0.02309 -2.49658 D171 1.00734 -0.00014 0.00544 0.02553 0.03101 1.03835 D172 -0.44628 0.00013 0.00483 0.01951 0.02430 -0.42198 D173 3.08072 -0.00008 0.00576 0.02650 0.03223 3.11295 D174 1.62098 -0.00007 0.00442 0.01551 0.01993 1.64091 D175 -0.42045 0.00026 0.00436 0.01446 0.01884 -0.40161 D176 -2.56446 0.00033 0.00459 0.01670 0.02129 -2.54317 D177 2.11988 0.00804 0.00784 0.03826 0.04610 2.16598 D178 0.03939 0.00704 0.00778 0.03732 0.04510 0.08449 D179 -2.05723 0.01516 0.00820 0.04233 0.05054 -2.00669 D180 -1.96274 -0.00483 -0.00445 -0.02571 -0.03016 -1.99290 D181 0.10042 -0.00243 -0.00425 -0.02577 -0.03003 0.07039 D182 2.23525 -0.01166 -0.00383 -0.02350 -0.02733 2.20792 D183 2.94489 -0.00043 -0.00021 -0.00104 -0.00125 2.94364 D184 0.72636 -0.00001 -0.00053 -0.00369 -0.00422 0.72214 D185 -1.48833 0.00011 -0.00040 -0.00200 -0.00240 -1.49073 D186 -1.67305 0.00013 0.00128 0.00565 0.00693 -1.66612 D187 0.54875 -0.00012 0.00150 0.00727 0.00878 0.55752 D188 2.76838 0.00026 0.00140 0.00628 0.00768 2.77605 D189 3.13926 0.00000 0.00006 -0.00002 0.00004 3.13929 D190 0.89603 0.00787 0.00003 0.00236 0.00239 0.89842 D191 -0.97318 -0.00802 -0.00033 -0.00357 -0.00390 -0.97708 D192 0.08454 -0.00019 0.00305 0.01366 0.01671 0.10125 D193 -2.19134 -0.00770 0.00249 0.01084 0.01332 -2.17801 D194 2.21934 0.00786 0.00333 0.01568 0.01901 2.23835 D195 -3.13115 0.00030 0.00039 -0.00141 -0.00102 -3.13218 D196 -1.28028 0.00083 0.00048 -0.00135 -0.00087 -1.28115 D197 0.93670 0.00073 0.00050 -0.00053 -0.00003 0.93667 D198 2.77675 -0.00148 -0.01109 -0.05677 -0.06786 2.70889 D199 0.56182 0.00185 -0.01109 -0.05652 -0.06761 0.49422 D200 -1.63520 0.00136 -0.01194 -0.06009 -0.07202 -1.70722 D201 2.48724 0.00526 -0.00553 -0.03029 -0.03581 2.45143 D202 0.22076 -0.00216 -0.00577 -0.03202 -0.03779 0.18297 D203 -2.01511 0.01254 -0.00600 -0.03165 -0.03766 -2.05277 D204 -2.22589 -0.00072 0.00055 -0.00778 -0.00724 -2.23314 D205 -0.04434 -0.00466 0.00009 -0.01010 -0.01001 -0.05435 D206 2.19164 -0.00552 0.00083 -0.00795 -0.00711 2.18453 D207 2.86653 -0.00646 0.00511 0.02122 0.02633 2.89286 D208 -1.25000 -0.00135 0.00480 0.01994 0.02473 -1.22527 D209 1.02127 -0.01672 0.00487 0.01820 0.02307 1.04433 Item Value Threshold Converged? Maximum Force 0.033778 0.002500 NO RMS Force 0.003361 0.001667 NO Maximum Displacement 0.862349 0.010000 NO RMS Displacement 0.173384 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.985197 -4.989659 3.732744 2 1 0 1.370089 -0.763366 -0.850287 3 1 0 -8.578252 1.591275 -0.851607 4 1 0 -6.206460 1.988209 -0.444225 5 1 0 -5.385967 -2.113084 -0.253124 6 1 0 -9.333567 -0.792144 -0.311047 7 1 0 -8.874236 -0.749126 -2.001905 8 1 0 5.094598 1.448637 -1.131050 9 1 0 -2.717592 0.806381 -2.302298 10 1 0 3.626982 -0.382519 -1.358666 11 1 0 -3.603555 -1.215120 -1.458898 12 1 0 4.888170 1.572459 1.740979 13 1 0 -2.047363 1.576795 0.574584 14 1 0 4.444696 -1.466616 1.381449 15 1 0 -4.267543 -0.049374 1.124605 16 1 0 4.016169 3.422871 0.320990 17 1 0 2.792423 2.317351 -0.371819 18 1 0 -3.217250 3.540759 -1.341485 19 1 0 -1.539711 3.042207 -1.700523 20 1 0 -1.205163 -5.471211 2.217688 21 1 0 -1.458590 -4.248429 1.012839 22 1 0 -9.193393 -4.470441 -0.972414 23 1 0 -9.658654 -2.843078 -1.307838 24 1 0 6.980388 0.428566 -0.554662 25 1 0 -0.486425 0.638304 -0.662135 26 1 0 -1.597003 -1.537706 -0.091375 27 6 0 2.420474 -4.467924 2.962322 28 6 0 1.437292 -1.575177 -0.140691 29 6 0 0.976261 -3.249027 1.091334 30 6 0 2.276728 -2.881274 1.437763 31 6 0 0.427470 -4.336125 1.803650 32 6 0 -7.900153 0.744415 -0.786494 33 6 0 -6.603279 0.989109 -0.560853 34 6 0 -6.108921 -1.333271 -0.469771 35 6 0 -7.395461 -1.683600 -0.698342 36 6 0 -7.693449 -3.135639 -0.645529 37 6 0 -8.466580 -0.643267 -0.977661 38 6 0 5.107505 0.783665 -0.256167 39 6 0 -2.327270 0.569659 -1.303171 40 6 0 4.392772 -0.555443 -0.594149 41 6 0 -3.183023 -0.564579 -0.679817 42 6 0 4.230681 1.331318 0.897233 43 6 0 -2.618735 1.733961 -0.348205 44 6 0 3.728617 -0.949171 0.732944 45 6 0 -4.306123 0.218466 0.058492 46 6 0 3.396089 2.542662 0.511898 47 6 0 -2.305788 3.104495 -0.924691 48 7 0 3.052440 -3.450627 2.364334 49 7 0 1.181670 -4.935043 2.744904 50 7 0 0.471599 -2.422231 0.098774 51 7 0 2.573520 -1.795644 0.622577 52 7 0 -5.644922 -0.036290 -0.482527 53 7 0 -0.820190 -4.806675 1.561875 54 7 0 -9.006726 -3.481780 -0.877737 55 8 0 6.892872 -2.947072 -2.329988 56 8 0 5.139444 -1.604845 -3.518679 57 8 0 0.495438 2.509478 3.029926 58 8 0 -0.808121 6.253753 0.573233 59 8 0 -6.852881 -3.999005 -0.389158 60 8 0 7.104390 -0.334027 -2.333401 61 8 0 0.406043 1.741953 0.563021 62 8 0 0.209902 4.778117 -1.343662 63 8 0 3.312872 0.298984 1.275043 64 8 0 -4.018280 1.607735 -0.089061 65 8 0 6.418420 0.608156 0.226302 66 8 0 -0.960547 0.250818 -1.423398 67 8 0 -2.465271 -1.292208 0.286745 68 8 0 5.244163 -1.622537 -1.018150 69 8 0 2.526254 2.854055 1.627875 70 8 0 -1.836047 4.013223 0.115510 71 8 0 0.459488 4.257579 1.215749 72 15 0 6.189569 -1.506439 -2.304446 73 15 0 0.940278 2.732274 1.516895 74 15 0 -0.461883 4.805072 -0.028537 75 1 0 7.679659 -2.974943 -1.759193 76 1 0 5.507275 -1.230375 -4.337853 77 1 0 0.854044 3.165786 3.651366 78 1 0 -0.595889 6.939244 -0.082729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0673798 0.0321645 0.0251166 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7525.8452886260 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63063716 A.U. after 15 cycles Convg = 0.9259D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031416512 RMS 0.003479398 Step number 37 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.77D-01 RLast= 3.47D-01 DXMaxT set to 4.90D-01 Eigenvalues --- -8.12591 -0.13235 0.00002 0.00186 0.00425 Eigenvalues --- 0.00449 0.00636 0.00716 0.00824 0.01027 Eigenvalues --- 0.01323 0.01499 0.01528 0.01585 0.01825 Eigenvalues --- 0.01860 0.01965 0.01990 0.02122 0.02166 Eigenvalues --- 0.02196 0.02230 0.02280 0.02298 0.02330 Eigenvalues --- 0.02397 0.02455 0.02563 0.02604 0.02716 Eigenvalues --- 0.02778 0.02847 0.02880 0.02986 0.03177 Eigenvalues --- 0.03204 0.03316 0.03421 0.03563 0.03760 Eigenvalues --- 0.03831 0.03905 0.04025 0.04232 0.04312 Eigenvalues --- 0.04520 0.04566 0.04870 0.04900 0.05022 Eigenvalues --- 0.05089 0.05111 0.05166 0.05294 0.05456 Eigenvalues --- 0.05488 0.05505 0.05520 0.05555 0.05607 Eigenvalues --- 0.05631 0.05694 0.05788 0.05864 0.06002 Eigenvalues --- 0.06033 0.06211 0.06403 0.06778 0.07100 Eigenvalues --- 0.07156 0.07573 0.07736 0.07991 0.08320 Eigenvalues --- 0.08521 0.09037 0.09927 0.10391 0.10462 Eigenvalues --- 0.10800 0.11093 0.11673 0.12063 0.12726 Eigenvalues --- 0.13834 0.14108 0.14197 0.14319 0.14401 Eigenvalues --- 0.14785 0.15064 0.15318 0.15457 0.15806 Eigenvalues --- 0.15872 0.15938 0.15988 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16019 Eigenvalues --- 0.16056 0.16077 0.16234 0.16333 0.16544 Eigenvalues --- 0.16837 0.16888 0.17832 0.18110 0.18479 Eigenvalues --- 0.19056 0.19635 0.19853 0.20260 0.20388 Eigenvalues --- 0.21151 0.21460 0.21643 0.21860 0.21944 Eigenvalues --- 0.22082 0.22602 0.22867 0.22940 0.23314 Eigenvalues --- 0.23403 0.23530 0.23562 0.23977 0.24431 Eigenvalues --- 0.24736 0.24894 0.24985 0.25002 0.25036 Eigenvalues --- 0.25096 0.25326 0.25456 0.25671 0.25928 Eigenvalues --- 0.27401 0.27804 0.28131 0.28485 0.28881 Eigenvalues --- 0.29021 0.33776 0.33927 0.34053 0.34064 Eigenvalues --- 0.34102 0.34121 0.34214 0.34238 0.34293 Eigenvalues --- 0.34333 0.34348 0.34380 0.34463 0.34483 Eigenvalues --- 0.34621 0.36133 0.36948 0.37312 0.38141 Eigenvalues --- 0.38669 0.39595 0.39875 0.40151 0.40826 Eigenvalues --- 0.41619 0.42379 0.42871 0.43397 0.44140 Eigenvalues --- 0.44632 0.45771 0.48398 0.48546 0.48828 Eigenvalues --- 0.49310 0.49643 0.50322 0.50542 0.50948 Eigenvalues --- 0.51329 0.51661 0.51875 0.53016 0.53058 Eigenvalues --- 0.53352 0.53791 0.55027 0.55440 0.55686 Eigenvalues --- 0.56762 0.57712 0.58019 0.60850 0.61074 Eigenvalues --- 0.61152 0.61515 0.61873 0.64450 0.64904 Eigenvalues --- 0.71488 0.73574 0.76705 0.76812 0.76989 Eigenvalues --- 0.78679 0.86049 0.91764 0.94068 0.94739 Eigenvalues --- 0.95447 0.98982 0.99272 0.99581 1.00116 Eigenvalues --- 1.00581 1.00892 1.020441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 8.125908 Eigenvector: 1 R1 -0.00122 R2 -0.00601 R3 0.00440 R4 -0.00484 R5 0.01443 R6 0.00129 R7 0.00030 R8 0.00449 R9 -0.00710 R10 0.01183 R11 0.01918 R12 -0.00092 R13 0.01491 R14 0.00235 R15 0.00391 R16 -0.00221 R17 -0.00400 R18 0.00470 R19 0.00264 R20 0.00059 R21 -0.02137 R22 -0.00434 R23 -0.00422 R24 -0.01951 R25 0.00136 R26 -0.09238 R27 -0.00720 R28 -0.00782 R29 0.00800 R30 -0.00147 R31 -0.00351 R32 0.01087 R33 0.01653 R34 -0.00052 R35 -0.00291 R36 -0.00711 R37 0.00420 R38 -0.00143 R39 -0.00269 R40 0.02129 R41 0.00296 R42 -0.01684 R43 0.00868 R44 0.00120 R45 -0.00853 R46 -0.00225 R47 -0.04066 R48 0.01534 R49 -0.02144 R50 0.00670 R51 -0.08702 R52 0.00108 R53 0.00058 R54 -0.02437 R55 -0.02779 R56 -0.06175 R57 0.05977 R58 0.06713 R59 -0.05842 R60 0.01589 R61 -0.00889 R62 0.10433 R63 0.00627 R64 -0.01991 R65 0.02381 R66 -0.09038 R67 0.01335 R68 0.00666 R69 0.03697 R70 0.00546 R71 -0.02648 R72 0.00653 R73 0.00258 R74 0.00676 R75 -0.00979 R76 0.02833 R77 0.01342 R78 0.00617 R79 0.02320 R80 -0.04800 R81 0.01421 R82 -0.05328 A1 0.00475 A2 0.00371 A3 -0.00846 A4 -0.00381 A5 -0.00243 A6 0.00678 A7 -0.01845 A8 -0.01608 A9 0.03490 A10 0.00557 A11 0.02105 A12 -0.02644 A13 0.01152 A14 0.02039 A15 -0.03207 A16 -0.00342 A17 0.00320 A18 0.00022 A19 -0.00299 A20 0.01012 A21 -0.00714 A22 0.00152 A23 0.00272 A24 -0.00420 A25 0.00488 A26 0.00283 A27 -0.00773 A28 -0.00372 A29 0.00385 A30 -0.00006 A31 0.00133 A32 -0.00165 A33 0.00051 A34 -0.00185 A35 0.00020 A36 0.00138 A37 0.02189 A38 -0.00636 A39 0.00788 A40 0.04388 A41 -0.02233 A42 -0.04428 A43 -0.00679 A44 0.02632 A45 0.01264 A46 -0.01229 A47 0.02796 A48 -0.04769 A49 0.03834 A50 -0.00100 A51 -0.01518 A52 0.00784 A53 0.00725 A54 -0.03738 A55 -0.00902 A56 0.00722 A57 0.01687 A58 0.01318 A59 0.03325 A60 -0.06390 A61 -0.01637 A62 -0.04583 A63 0.00905 A64 -0.01598 A65 -0.03319 A66 0.10441 A67 -0.05047 A68 0.01965 A69 0.01976 A70 0.04544 A71 0.02068 A72 -0.05530 A73 0.05583 A74 -0.03742 A75 -0.02729 A76 -0.13084 A77 -0.01679 A78 0.15941 A79 -0.00763 A80 0.01650 A81 0.00033 A82 -0.02186 A83 -0.01114 A84 0.02348 A85 0.01225 A86 -0.08560 A87 -0.11922 A88 0.03165 A89 0.03802 A90 0.12362 A91 -0.01073 A92 -0.04696 A93 0.06876 A94 0.09212 A95 -0.02181 A96 -0.08194 A97 0.00809 A98 0.00183 A99 -0.00011 A100 -0.01198 A101 0.04373 A102 -0.02217 A103 0.00634 A104 0.02234 A105 -0.03128 A106 0.00725 A107 0.00241 A108 0.00200 A109 -0.00189 A110 -0.00353 A111 0.00542 A112 0.00514 A113 0.00038 A114 -0.00209 A115 0.00839 A116 -0.01782 A117 -0.00646 A118 -0.00903 A119 -0.05895 A120 -0.01715 A121 0.10426 A122 0.48794 A123 -0.03507 A124 0.07546 A125 0.00715 A126 -0.01498 A127 -0.02708 A128 0.00151 A129 -0.01683 A130 0.04402 A131 0.00892 A132 -0.02708 A133 0.01868 A134 0.10658 A135 0.05636 A136 -0.19406 A137 0.00353 A138 -0.08972 A139 0.05030 A140 0.07181 A141 -0.06681 A142 0.02741 D1 0.01230 D2 0.01526 D3 -0.00049 D4 -0.00344 D5 -0.02128 D6 0.01479 D7 0.01526 D8 -0.03810 D9 -0.01997 D10 -0.07333 D11 -0.00849 D12 -0.02582 D13 0.00934 D14 -0.00799 D15 0.02074 D16 0.03347 D17 -0.00102 D18 0.01171 D19 -0.00375 D20 0.01712 D21 -0.00849 D22 0.01309 D23 0.01584 D24 0.07677 D25 -0.00200 D26 0.05894 D27 -0.01573 D28 -0.02758 D29 -0.00884 D30 0.02140 D31 0.00359 D32 0.03382 D33 -0.00058 D34 -0.00010 D35 -0.00082 D36 -0.00034 D37 0.00146 D38 0.00106 D39 0.00100 D40 0.00177 D41 0.00137 D42 0.00131 D43 -0.00244 D44 0.01205 D45 -0.00302 D46 0.01147 D47 0.00511 D48 0.00344 D49 -0.00019 D50 -0.00186 D51 -0.00139 D52 -0.00343 D53 0.00382 D54 0.00179 D55 -0.00402 D56 -0.00732 D57 -0.00241 D58 -0.00570 D59 -0.00024 D60 -0.00231 D61 -0.00106 D62 -0.00193 D63 -0.00401 D64 -0.00276 D65 -0.00257 D66 -0.00196 D67 0.00067 D68 0.00128 D69 -0.01609 D70 -0.03640 D71 0.00045 D72 0.00957 D73 -0.01073 D74 0.02612 D75 -0.02691 D76 -0.04722 D77 -0.01037 D78 0.00887 D79 -0.07303 D80 0.02524 D81 -0.03847 D82 -0.12037 D83 -0.02210 D84 -0.01598 D85 -0.09788 D86 0.00039 D87 -0.00673 D88 0.01154 D89 0.02617 D90 -0.00086 D91 -0.01249 D92 0.04002 D93 0.02027 D94 0.00864 D95 0.06115 D96 -0.03095 D97 -0.04257 D98 0.00993 D99 0.01013 D100 0.02893 D101 -0.00060 D102 0.01348 D103 0.03228 D104 0.00274 D105 0.01303 D106 0.03183 D107 0.00229 D108 -0.01214 D109 0.00684 D110 -0.02307 D111 -0.01773 D112 0.08396 D113 -0.03187 D114 0.03030 D115 0.13199 D116 0.01616 D117 0.02414 D118 0.12582 D119 0.01000 D120 -0.04521 D121 -0.08947 D122 -0.07769 D123 0.00080 D124 -0.00015 D125 -0.00874 D126 0.00105 D127 0.00010 D128 -0.00850 D129 0.01776 D130 0.01681 D131 0.00821 D132 0.02746 D133 0.00016 D134 0.00361 D135 -0.02753 D136 -0.04838 D137 0.09027 D138 0.03958 D139 0.01873 D140 0.15738 D141 0.02027 D142 -0.00057 D143 0.13807 D144 0.06631 D145 0.03263 D146 0.05472 D147 0.02295 D148 0.00798 D149 0.02905 D150 0.04171 D151 0.02674 D152 0.04781 D153 0.02436 D154 0.00938 D155 0.03045 D156 0.03744 D157 -0.00122 D158 0.03624 D159 0.08623 D160 0.01970 D161 0.04019 D162 -0.02635 D163 0.05131 D164 -0.01522 D165 0.01460 D166 -0.02815 D167 0.05413 D168 0.00977 D169 0.01614 D170 -0.00329 D171 0.00307 D172 -0.01485 D173 -0.00849 D174 0.00707 D175 0.02206 D176 0.04133 D177 -0.14886 D178 -0.11517 D179 -0.24862 D180 0.03406 D181 0.04723 D182 0.09522 D183 0.01153 D184 0.01377 D185 -0.01231 D186 -0.00476 D187 -0.01749 D188 0.02698 D189 0.01079 D190 -0.11090 D191 0.09987 D192 0.02778 D193 0.00618 D194 -0.01761 D195 -0.00658 D196 -0.01166 D197 0.00560 D198 0.03930 D199 -0.02180 D200 -0.00996 D201 0.03243 D202 0.05310 D203 0.06641 D204 -0.04951 D205 0.00761 D206 0.03454 D207 0.09651 D208 0.10132 D209 0.16974 Eigenvalue 2 out of range, new value = 0.132354 Eigenvector: 1 R1 0.00641 R2 -0.00316 R3 0.00789 R4 0.00999 R5 -0.00095 R6 -0.00151 R7 0.00049 R8 -0.00937 R9 0.00961 R10 0.00032 R11 -0.00766 R12 0.00406 R13 -0.00456 R14 -0.00178 R15 -0.00296 R16 0.00166 R17 -0.00036 R18 0.00171 R19 0.00032 R20 0.00479 R21 0.00433 R22 0.00786 R23 0.00883 R24 -0.00332 R25 0.00769 R26 0.00125 R27 0.00047 R28 -0.00022 R29 -0.00993 R30 0.00178 R31 0.00161 R32 0.00118 R33 0.00914 R34 -0.00558 R35 0.00879 R36 0.00005 R37 0.00338 R38 -0.00215 R39 -0.00137 R40 0.00093 R41 0.00713 R42 0.00317 R43 -0.00222 R44 -0.00097 R45 0.00368 R46 0.00235 R47 -0.02370 R48 -0.00590 R49 0.01739 R50 0.02031 R51 0.01286 R52 0.02554 R53 -0.01318 R54 -0.00265 R55 0.00473 R56 -0.02112 R57 0.00913 R58 0.00520 R59 0.02987 R60 0.00620 R61 -0.01013 R62 0.00711 R63 0.00912 R64 -0.00645 R65 0.00437 R66 -0.01211 R67 0.00293 R68 0.00227 R69 0.00204 R70 0.00673 R71 -0.00557 R72 0.00216 R73 -0.00075 R74 0.00480 R75 -0.00031 R76 -0.00280 R77 0.00077 R78 -0.01054 R79 -0.01142 R80 0.00655 R81 -0.01662 R82 -0.01886 A1 0.00006 A2 0.00108 A3 -0.00105 A4 0.00695 A5 -0.01929 A6 0.01333 A7 -0.00861 A8 0.00271 A9 0.00705 A10 0.01020 A11 -0.00068 A12 -0.00980 A13 0.00222 A14 0.00248 A15 -0.00501 A16 -0.00304 A17 -0.00410 A18 0.00702 A19 -0.00076 A20 -0.00658 A21 0.00718 A22 -0.02127 A23 0.01656 A24 0.00452 A25 -0.00732 A26 0.00507 A27 0.00211 A28 -0.00835 A29 0.00957 A30 -0.00100 A31 -0.00311 A32 0.00737 A33 0.00067 A34 -0.00369 A35 0.00828 A36 -0.00901 A37 0.00704 A38 0.01653 A39 -0.00665 A40 -0.00008 A41 -0.02352 A42 0.00787 A43 -0.01414 A44 -0.02375 A45 0.04763 A46 0.02076 A47 -0.01465 A48 -0.02022 A49 -0.02713 A50 -0.02705 A51 -0.00646 A52 0.01480 A53 0.04405 A54 -0.00026 A55 0.00080 A56 0.00943 A57 -0.00218 A58 0.01215 A59 -0.01047 A60 -0.00860 A61 -0.01139 A62 -0.02394 A63 0.02050 A64 0.03355 A65 0.01180 A66 -0.02899 A67 0.03000 A68 0.02436 A69 -0.00125 A70 -0.00730 A71 -0.01664 A72 -0.03083 A73 0.02058 A74 0.01463 A75 -0.03123 A76 -0.07556 A77 0.00807 A78 0.06183 A79 0.02128 A80 -0.00481 A81 0.00264 A82 0.02880 A83 -0.01936 A84 -0.02947 A85 -0.00181 A86 0.01440 A87 -0.02464 A88 0.00828 A89 0.02911 A90 -0.02572 A91 -0.00145 A92 -0.03445 A93 0.02167 A94 0.05841 A95 -0.01070 A96 -0.03459 A97 -0.00392 A98 0.00136 A99 -0.00775 A100 -0.00788 A101 0.00313 A102 0.00717 A103 -0.01204 A104 -0.02779 A105 0.04568 A106 0.00728 A107 0.00634 A108 0.00657 A109 -0.01056 A110 -0.00982 A111 -0.00785 A112 -0.00621 A113 -0.00723 A114 0.00340 A115 0.00975 A116 -0.01921 A117 0.03747 A118 -0.00728 A119 0.00021 A120 -0.03322 A121 0.01029 A122 0.10418 A123 0.04958 A124 -0.11447 A125 -0.01810 A126 0.00473 A127 0.01139 A128 0.01677 A129 -0.00937 A130 -0.00822 A131 0.01782 A132 -0.01876 A133 0.00242 A134 0.00194 A135 -0.04479 A136 0.04579 A137 0.00464 A138 0.03389 A139 0.03303 A140 -0.01308 A141 0.01561 A142 -0.07214 D1 -0.02249 D2 0.03679 D3 0.02440 D4 -0.03460 D5 -0.02188 D6 0.04330 D7 0.05263 D8 0.03764 D9 -0.01135 D10 -0.02633 D11 -0.02704 D12 -0.00008 D13 0.02682 D14 0.05379 D15 0.02923 D16 0.05318 D17 -0.03912 D18 -0.01517 D19 -0.05989 D20 0.00576 D21 -0.00375 D22 -0.03671 D23 -0.02600 D24 -0.01180 D25 0.00119 D26 0.01539 D27 -0.00268 D28 -0.02575 D29 -0.03561 D30 0.01538 D31 -0.01160 D32 0.03939 D33 -0.00284 D34 0.00682 D35 -0.01019 D36 -0.00053 D37 -0.01898 D38 -0.02063 D39 -0.01874 D40 -0.01163 D41 -0.01329 D42 -0.01140 D43 0.02038 D44 -0.00650 D45 0.01150 D46 -0.01538 D47 -0.01689 D48 -0.03162 D49 0.00926 D50 -0.00547 D51 0.01724 D52 0.02689 D53 -0.00866 D54 0.00099 D55 -0.00253 D56 -0.01337 D57 0.01230 D58 0.00146 D59 0.01068 D60 0.00907 D61 0.01439 D62 -0.00505 D63 -0.00666 D64 -0.00134 D65 -0.03558 D66 0.03756 D67 -0.02496 D68 0.04819 D69 -0.02135 D70 0.01437 D71 -0.01904 D72 0.00076 D73 0.03648 D74 0.00308 D75 -0.00053 D76 0.03519 D77 0.00179 D78 -0.00011 D79 -0.01658 D80 -0.02467 D81 -0.01565 D82 -0.03212 D83 -0.04021 D84 0.00777 D85 -0.00869 D86 -0.01679 D87 0.06060 D88 0.04683 D89 0.03885 D90 -0.02383 D91 -0.04207 D92 -0.03415 D93 -0.04618 D94 -0.06442 D95 -0.05650 D96 -0.06484 D97 -0.08308 D98 -0.07516 D99 0.05080 D100 0.09981 D101 0.04735 D102 0.06599 D103 0.11500 D104 0.06254 D105 0.08080 D106 0.12981 D107 0.07735 D108 0.19390 D109 0.20057 D110 0.20287 D111 0.03889 D112 0.05863 D113 0.01694 D114 0.00311 D115 0.02285 D116 -0.01885 D117 0.06305 D118 0.08280 D119 0.04110 D120 0.00724 D121 0.01594 D122 -0.02956 D123 0.04622 D124 0.01773 D125 0.05010 D126 0.05840 D127 0.02991 D128 0.06229 D129 0.04872 D130 0.02022 D131 0.05260 D132 -0.04888 D133 -0.04001 D134 -0.04432 D135 -0.08111 D136 -0.06763 D137 -0.04311 D138 -0.07217 D139 -0.05869 D140 -0.03417 D141 -0.08710 D142 -0.07362 D143 -0.04910 D144 0.01974 D145 0.02415 D146 0.05416 D147 -0.11554 D148 -0.12862 D149 -0.13106 D150 -0.16799 D151 -0.18106 D152 -0.18351 D153 -0.12123 D154 -0.13430 D155 -0.13675 D156 -0.03605 D157 -0.01070 D158 -0.04539 D159 0.10071 D160 0.08436 D161 0.08715 D162 0.07080 D163 0.09517 D164 0.07883 D165 0.01640 D166 0.00264 D167 0.05546 D168 -0.04702 D169 -0.06149 D170 -0.00287 D171 -0.01733 D172 -0.02926 D173 -0.04373 D174 -0.02265 D175 -0.03855 D176 -0.04459 D177 0.11876 D178 0.11898 D179 0.10757 D180 0.09362 D181 0.09803 D182 0.14164 D183 -0.01204 D184 -0.02259 D185 -0.02379 D186 0.00616 D187 0.00908 D188 0.00208 D189 0.02441 D190 0.02467 D191 -0.01932 D192 0.08049 D193 0.06541 D194 0.12428 D195 -0.13488 D196 -0.15345 D197 -0.14446 D198 -0.09654 D199 -0.10591 D200 -0.08569 D201 -0.16062 D202 -0.18698 D203 -0.13578 D204 -0.05798 D205 -0.06047 D206 -0.05296 D207 0.01764 D208 0.05180 D209 -0.01257 Cosine: 0.821 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 8.66073 -7.66073 Cosine: 0.821 > 0.500 Length: 1.406 GDIIS step was calculated using 2 of the last 37 vectors. Maximum step size ( 0.490) exceeded in Quadratic search. -- Step size scaled by 0.079 Iteration 1 RMS(Cart)= 0.29594780 RMS(Int)= 0.00460134 Iteration 2 RMS(Cart)= 0.01790790 RMS(Int)= 0.00008366 Iteration 3 RMS(Cart)= 0.00015034 RMS(Int)= 0.00007932 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007932 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05683 -0.00025 -0.00010 -0.00002 -0.00012 2.05670 R2 2.04150 -0.00019 -0.00019 -0.00099 -0.00118 2.04032 R3 2.05384 -0.00046 -0.00005 -0.00012 -0.00017 2.05367 R4 2.04341 -0.00040 -0.00020 -0.00010 -0.00030 2.04312 R5 2.05077 -0.00006 0.00025 0.00005 0.00030 2.05108 R6 2.08574 -0.00004 -0.00020 -0.00022 -0.00042 2.08532 R7 2.09279 -0.00001 0.00018 0.00019 0.00037 2.09317 R8 2.07679 0.00016 0.00005 -0.00054 -0.00049 2.07630 R9 2.07581 -0.00028 -0.00002 0.00016 0.00015 2.07596 R10 2.07080 -0.00024 -0.00010 -0.00005 -0.00015 2.07066 R11 2.07614 -0.00027 0.00038 0.00040 0.00078 2.07692 R12 2.07211 -0.00012 0.00005 0.00013 0.00018 2.07229 R13 2.07242 0.00021 -0.00010 -0.00065 -0.00075 2.07168 R14 2.07102 -0.00001 -0.00006 -0.00007 -0.00012 2.07090 R15 2.07855 0.00004 -0.00022 -0.00033 -0.00055 2.07799 R16 2.06639 -0.00031 -0.00039 -0.00053 -0.00093 2.06546 R17 2.06675 0.00016 -0.00012 -0.00012 -0.00023 2.06652 R18 2.06561 -0.00015 -0.00005 -0.00012 -0.00017 2.06544 R19 2.06376 0.00002 0.00016 0.00010 0.00026 2.06402 R20 1.90844 -0.00015 0.00009 0.00015 0.00025 1.90869 R21 1.90912 0.00019 0.00029 0.00098 0.00127 1.91040 R22 1.90971 -0.00027 0.00018 0.00033 0.00052 1.91022 R23 1.90660 -0.00032 0.00023 0.00041 0.00064 1.90724 R24 1.84958 0.00027 -0.00038 -0.00079 -0.00117 1.84841 R25 1.84619 -0.00075 -0.00012 -0.00050 -0.00062 1.84557 R26 1.84878 0.00223 0.00082 0.00370 0.00452 1.85330 R27 2.52960 0.00009 0.00027 0.00059 0.00086 2.53046 R28 2.53541 -0.00004 -0.00012 0.00003 -0.00009 2.53532 R29 2.46926 0.00157 0.00018 0.00017 0.00035 2.46961 R30 2.61998 0.00090 -0.00108 -0.00199 -0.00306 2.61692 R31 2.63647 0.00141 -0.00006 0.00049 0.00042 2.63689 R32 2.66602 -0.00020 -0.00005 -0.00025 -0.00031 2.66571 R33 2.62083 0.00036 0.00011 0.00010 0.00019 2.62103 R34 2.52434 0.00027 -0.00024 -0.00033 -0.00057 2.52377 R35 2.62611 -0.00051 0.00082 0.00108 0.00191 2.62802 R36 2.54481 0.00020 0.00021 0.00049 0.00069 2.54550 R37 2.56093 0.00001 -0.00028 -0.00018 -0.00046 2.56047 R38 2.53017 0.00007 0.00013 0.00023 0.00037 2.53053 R39 2.85533 0.00021 0.00030 0.00035 0.00064 2.85597 R40 2.65641 -0.00069 -0.00025 -0.00087 -0.00111 2.65530 R41 2.55649 -0.00032 0.00000 0.00001 0.00002 2.55651 R42 2.60317 0.00021 -0.00046 -0.00013 -0.00058 2.60259 R43 2.80292 0.00000 -0.00026 -0.00067 -0.00094 2.80198 R44 2.87065 -0.00000 0.00013 0.00008 0.00020 2.87085 R45 2.60373 0.00069 0.00104 0.00142 0.00246 2.60619 R46 2.32803 -0.00053 -0.00004 -0.00009 -0.00013 2.32790 R47 2.93868 0.00387 0.00154 0.00164 0.00314 2.94182 R48 2.92699 0.00003 0.00079 0.00047 0.00122 2.92821 R49 2.66047 -0.00211 -0.00112 -0.00122 -0.00234 2.65813 R50 2.93205 -0.00124 -0.00030 0.00157 0.00125 2.93330 R51 2.89844 0.00011 -0.00074 0.00171 0.00098 2.89942 R52 2.66180 0.00068 -0.00097 -0.00190 -0.00287 2.65893 R53 2.90139 0.00065 0.00024 -0.00056 -0.00033 2.90106 R54 2.70127 0.00135 -0.00041 -0.00042 -0.00082 2.70045 R55 2.93949 0.00118 0.00040 0.00055 0.00093 2.94042 R56 2.65831 0.00350 0.00014 0.00120 0.00134 2.65965 R57 2.87361 -0.00106 0.00126 0.00076 0.00201 2.87563 R58 2.70622 -0.00128 -0.00029 -0.00118 -0.00144 2.70478 R59 2.87129 0.00083 0.00125 0.00233 0.00358 2.87487 R60 2.70027 0.00063 0.00185 0.00214 0.00401 2.70428 R61 2.71421 0.00291 0.00074 0.00129 0.00203 2.71624 R62 2.68887 -0.00386 -0.00032 -0.00252 -0.00278 2.68609 R63 2.77087 -0.00027 0.00145 0.00186 0.00331 2.77419 R64 2.69556 0.00107 -0.00104 -0.00175 -0.00280 2.69276 R65 2.73781 -0.00203 -0.00077 -0.00100 -0.00177 2.73605 R66 2.75697 -0.00043 -0.00018 0.00142 0.00123 2.75820 R67 3.02988 -0.00058 0.00030 0.00008 0.00038 3.03026 R68 1.83762 -0.00027 0.00001 -0.00031 -0.00030 1.83732 R69 3.03935 -0.00170 0.00011 -0.00121 -0.00110 3.03825 R70 1.83855 -0.00063 -0.00004 -0.00035 -0.00039 1.83816 R71 3.00982 0.00069 0.00038 0.00087 0.00124 3.01106 R72 1.83754 -0.00032 -0.00007 -0.00036 -0.00043 1.83711 R73 3.03575 -0.00003 0.00060 0.00083 0.00142 3.03717 R74 1.83724 -0.00058 -0.00007 -0.00039 -0.00046 1.83679 R75 2.81073 0.00070 -0.00001 0.00020 0.00019 2.81092 R76 2.78760 0.00226 0.00000 0.00076 0.00076 2.78836 R77 2.79116 -0.00035 -0.00000 -0.00038 -0.00038 2.79077 R78 3.02464 0.00006 0.00046 0.00078 0.00125 3.02589 R79 3.01319 -0.00284 0.00025 -0.00070 -0.00046 3.01273 R80 3.00942 -0.00156 0.00003 0.00102 0.00105 3.01047 R81 3.07532 -0.00079 0.00008 0.00130 0.00139 3.07671 R82 3.10337 -0.00250 -0.00068 -0.00007 -0.00075 3.10262 A1 2.02144 -0.00006 -0.00011 -0.00027 -0.00038 2.02106 A2 2.01183 -0.00006 -0.00003 -0.00012 -0.00015 2.01168 A3 2.24991 0.00012 0.00014 0.00039 0.00052 2.25044 A4 2.16703 0.00002 -0.00254 -0.00268 -0.00523 2.16181 A5 2.13186 -0.00065 0.00244 0.00248 0.00491 2.13677 A6 1.98417 0.00061 0.00011 0.00016 0.00029 1.98445 A7 2.02677 0.00007 0.00082 0.00139 0.00222 2.02899 A8 1.93880 0.00067 -0.00077 -0.00091 -0.00170 1.93710 A9 2.31743 -0.00076 -0.00008 -0.00042 -0.00049 2.31694 A10 2.21576 -0.00036 -0.00033 -0.00051 -0.00086 2.21490 A11 1.83313 -0.00005 0.00043 0.00006 0.00048 1.83361 A12 2.23424 0.00041 -0.00010 0.00036 0.00024 2.23448 A13 2.06889 -0.00009 -0.00078 -0.00133 -0.00211 2.06677 A14 2.13602 -0.00013 0.00023 -0.00016 0.00007 2.13609 A15 2.07818 0.00022 0.00056 0.00149 0.00205 2.08023 A16 2.06238 0.00014 -0.00004 -0.00018 -0.00021 2.06217 A17 2.06478 0.00003 0.00008 0.00000 0.00009 2.06487 A18 2.15588 -0.00017 -0.00005 0.00016 0.00010 2.15598 A19 2.14419 0.00020 0.00036 0.00002 0.00037 2.14457 A20 2.00180 -0.00014 0.00005 0.00040 0.00045 2.00225 A21 2.13700 -0.00006 -0.00039 -0.00042 -0.00081 2.13619 A22 2.07280 0.00035 0.00051 0.00078 0.00129 2.07409 A23 2.04206 -0.00036 -0.00080 -0.00123 -0.00203 2.04003 A24 2.16830 0.00002 0.00029 0.00046 0.00076 2.16905 A25 2.02479 0.00016 0.00030 0.00029 0.00059 2.02538 A26 2.12266 -0.00022 -0.00055 -0.00069 -0.00125 2.12141 A27 2.13569 0.00006 0.00025 0.00036 0.00061 2.13630 A28 2.01687 0.00010 -0.00010 -0.00026 -0.00037 2.01650 A29 2.16085 -0.00010 0.00018 0.00055 0.00073 2.16158 A30 2.10523 0.00000 -0.00011 -0.00029 -0.00040 2.10483 A31 1.83024 0.00006 0.00011 -0.00001 0.00009 1.83033 A32 1.91977 -0.00017 0.00007 0.00043 0.00051 1.92028 A33 1.92884 0.00008 0.00010 -0.00023 -0.00012 1.92872 A34 1.92068 0.00004 -0.00006 -0.00004 -0.00010 1.92058 A35 1.94351 -0.00021 -0.00006 0.00034 0.00029 1.94380 A36 1.91917 0.00018 -0.00014 -0.00046 -0.00062 1.91855 A37 1.92050 -0.00144 -0.00270 -0.00381 -0.00647 1.91403 A38 1.95220 0.00102 0.00028 0.00232 0.00268 1.95488 A39 1.93819 -0.00060 -0.00116 -0.00263 -0.00383 1.93436 A40 1.77842 -0.00250 0.00112 -0.00191 -0.00100 1.77741 A41 1.97697 0.00294 0.00232 0.00438 0.00678 1.98375 A42 1.89231 0.00055 0.00042 0.00200 0.00244 1.89475 A43 1.90390 0.00128 -0.00022 -0.00020 -0.00040 1.90350 A44 1.91261 -0.00056 -0.00075 -0.00287 -0.00361 1.90900 A45 1.89223 -0.00028 -0.00056 -0.00002 -0.00060 1.89162 A46 1.77213 0.00079 -0.00112 0.00433 0.00316 1.77528 A47 1.98665 -0.00129 0.00338 0.00089 0.00429 1.99095 A48 1.99255 0.00017 -0.00080 -0.00209 -0.00288 1.98966 A49 1.91445 -0.00179 -0.00179 -0.00757 -0.00934 1.90511 A50 1.91899 -0.00043 0.00055 -0.00187 -0.00128 1.91771 A51 1.90402 0.00027 0.00092 0.00232 0.00319 1.90720 A52 1.80471 0.00082 0.00380 0.00560 0.00927 1.81398 A53 2.01922 0.00112 -0.00159 -0.00036 -0.00192 2.01730 A54 1.89927 -0.00002 -0.00172 0.00194 0.00030 1.89956 A55 1.93808 0.00046 0.00066 -0.00047 0.00016 1.93823 A56 1.93723 0.00021 -0.00030 -0.00543 -0.00571 1.93152 A57 1.95656 -0.00025 0.00086 0.00204 0.00278 1.95935 A58 1.79354 -0.00040 -0.00133 -0.00001 -0.00138 1.79217 A59 1.95278 -0.00152 0.00397 0.00835 0.01231 1.96509 A60 1.87827 0.00154 -0.00420 -0.00502 -0.00920 1.86907 A61 1.88737 -0.00045 -0.00191 -0.00198 -0.00391 1.88346 A62 1.92719 0.00327 0.00140 0.00479 0.00616 1.93335 A63 1.91752 0.00076 0.00054 0.00151 0.00206 1.91958 A64 1.98630 0.00188 0.00330 0.00559 0.00889 1.99520 A65 1.88009 0.00121 0.00006 0.00014 0.00012 1.88021 A66 1.86434 -0.00674 -0.00344 -0.01020 -0.01354 1.85080 A67 1.89242 0.00076 -0.00152 -0.00083 -0.00236 1.89006 A68 1.91900 -0.00146 0.00017 0.00562 0.00579 1.92479 A69 1.92307 -0.00060 -0.00022 0.00053 0.00032 1.92339 A70 1.99254 -0.00307 0.00291 -0.00115 0.00177 1.99431 A71 1.80491 -0.00010 -0.00063 0.00039 -0.00026 1.80465 A72 1.92860 0.00454 -0.00083 -0.00486 -0.00568 1.92293 A73 1.92827 -0.00139 0.00207 0.00531 0.00738 1.93565 A74 1.86783 0.00154 -0.00030 0.00141 0.00110 1.86893 A75 1.96020 0.00078 -0.00083 0.00148 0.00065 1.96085 A76 2.01817 0.00327 -0.00127 -0.00092 -0.00217 2.01600 A77 1.80364 -0.00024 0.00042 -0.00282 -0.00247 1.80117 A78 1.88732 -0.00408 -0.00018 -0.00473 -0.00488 1.88244 A79 1.88825 -0.00000 -0.00014 0.00056 0.00040 1.88864 A80 1.92554 0.00004 -0.00049 -0.00091 -0.00144 1.92410 A81 1.90747 -0.00023 0.00065 0.00250 0.00316 1.91063 A82 1.97866 -0.00009 -0.00251 -0.00575 -0.00824 1.97042 A83 1.87077 0.00018 0.00088 0.00161 0.00243 1.87320 A84 1.89157 0.00010 0.00175 0.00232 0.00410 1.89566 A85 1.91533 -0.00082 0.00091 0.00096 0.00191 1.91724 A86 1.95437 0.00886 0.00423 0.01162 0.01589 1.97026 A87 1.87751 0.00320 -0.00226 -0.00063 -0.00286 1.87465 A88 1.92152 -0.00548 -0.00248 -0.00927 -0.01175 1.90977 A89 1.91272 0.00097 0.00146 0.00240 0.00378 1.91650 A90 1.88130 -0.00669 -0.00192 -0.00504 -0.00698 1.87432 A91 1.91432 -0.00042 0.00046 -0.00204 -0.00158 1.91275 A92 1.91021 0.00699 -0.00067 -0.00537 -0.00603 1.90418 A93 1.86685 0.00240 -0.00001 -0.00176 -0.00177 1.86508 A94 1.94182 -0.00501 0.00258 0.00464 0.00721 1.94903 A95 1.89250 0.00135 -0.00086 -0.00231 -0.00321 1.88929 A96 1.93653 -0.00506 -0.00158 0.00657 0.00498 1.94152 A97 1.93866 0.00003 -0.00010 -0.00036 -0.00046 1.93820 A98 2.06637 0.00022 0.00024 0.00041 0.00065 2.06702 A99 1.82212 -0.00113 0.00048 0.00059 0.00105 1.82317 A100 1.84641 -0.00008 -0.00024 0.00021 -0.00010 1.84631 A101 2.22392 -0.00315 -0.00340 -0.00549 -0.00896 2.21496 A102 2.19825 0.00298 0.00162 0.00467 0.00616 2.20440 A103 2.04617 0.00026 0.00003 -0.00030 -0.00031 2.04586 A104 2.11333 0.00078 0.00281 0.00325 0.00596 2.11929 A105 2.05750 -0.00097 -0.00450 -0.00722 -0.01174 2.04575 A106 2.06648 -0.00029 -0.00115 -0.00182 -0.00300 2.06348 A107 2.05282 -0.00010 -0.00046 -0.00128 -0.00176 2.05106 A108 2.07929 0.00013 0.00040 -0.00053 -0.00015 2.07914 A109 2.04883 0.00007 -0.00342 -0.00452 -0.00885 2.03997 A110 2.02375 0.00001 -0.00338 -0.00427 -0.00846 2.01529 A111 2.12785 -0.00026 -0.00392 -0.00463 -0.00935 2.11850 A112 1.95121 0.00001 -0.00014 0.00007 -0.00007 1.95114 A113 1.94470 0.00021 0.00049 0.00046 0.00095 1.94565 A114 1.99292 -0.00006 0.00002 0.00001 0.00004 1.99296 A115 1.91350 -0.00023 -0.00038 -0.00056 -0.00094 1.91256 A116 1.92258 0.00194 0.00211 0.00374 0.00572 1.92830 A117 1.87805 -0.00068 0.00097 0.00177 0.00267 1.88072 A118 1.85882 -0.00186 -0.00197 -0.00544 -0.00741 1.85141 A119 1.89083 -0.00076 -0.00178 -0.00550 -0.00729 1.88354 A120 1.89343 0.00091 0.00849 0.01187 0.02036 1.91379 A121 2.13653 -0.00107 -0.00325 -0.00975 -0.01300 2.12353 A122 2.12604 -0.02385 0.00322 -0.00559 -0.00237 2.12367 A123 2.12122 -0.01722 0.00098 -0.00345 -0.00248 2.11875 A124 2.23754 -0.03142 -0.00905 -0.02017 -0.02922 2.20832 A125 1.79199 0.00038 0.00036 -0.00033 0.00002 1.79202 A126 2.02433 -0.00004 0.00008 0.00042 0.00049 2.02482 A127 1.77902 -0.00003 -0.00034 -0.00024 -0.00059 1.77843 A128 2.02096 -0.00048 0.00114 0.00392 0.00506 2.02602 A129 1.78915 0.00060 -0.00065 -0.00063 -0.00128 1.78786 A130 2.02207 -0.00025 -0.00069 -0.00337 -0.00407 2.01801 A131 2.00338 0.00054 0.00078 0.00288 0.00364 2.00702 A132 1.79503 0.00114 -0.00039 0.00071 0.00035 1.79538 A133 1.79711 -0.00205 -0.00359 -0.00478 -0.00838 1.78873 A134 2.04486 -0.00815 -0.00127 -0.00551 -0.00678 2.03807 A135 1.98513 -0.00604 -0.00022 -0.00469 -0.00491 1.98021 A136 1.80817 0.01697 0.00471 0.01256 0.01728 1.82545 A137 2.03535 -0.00117 -0.00116 -0.00155 -0.00271 2.03264 A138 1.80137 0.01145 0.00289 0.00638 0.00927 1.81064 A139 1.70898 0.00679 -0.00090 -0.00087 -0.00175 1.70723 A140 2.05322 -0.00203 0.00031 -0.00133 -0.00102 2.05220 A141 1.99695 0.00286 0.00211 0.00335 0.00545 2.00240 A142 1.82329 -0.01740 -0.00363 -0.00615 -0.00977 1.81352 D1 3.14013 0.00000 0.00032 -0.00106 -0.00075 3.13938 D2 -0.00339 -0.00051 -0.00154 -0.00211 -0.00365 -0.00704 D3 -3.14056 -0.00025 -0.00040 -0.00050 -0.00091 -3.14147 D4 0.00295 0.00026 0.00145 0.00054 0.00198 0.00493 D5 -3.11002 0.00024 0.00007 0.00237 0.00239 -3.10763 D6 0.01463 -0.00076 0.00052 0.00003 0.00055 0.01517 D7 3.10756 -0.00017 0.00054 0.00549 0.00606 3.11362 D8 0.14163 0.00089 0.01315 0.00851 0.02157 0.16320 D9 -0.01747 0.00080 0.00015 0.00784 0.00799 -0.00948 D10 -2.98340 0.00186 0.01277 0.01086 0.02350 -2.95990 D11 0.00428 0.00021 0.00214 0.00053 0.00265 0.00693 D12 -3.12700 0.00062 0.00250 0.00963 0.01213 -3.11487 D13 3.12731 -0.00036 0.00074 0.00366 0.00437 3.13168 D14 -0.00397 0.00005 0.00111 0.01276 0.01385 0.00988 D15 -0.00457 -0.00048 -0.00213 -0.00221 -0.00434 -0.00891 D16 -3.13088 -0.00077 -0.00273 -0.00238 -0.00511 -3.13599 D17 -3.12257 0.00022 -0.00036 -0.00619 -0.00652 -3.12909 D18 0.03430 -0.00007 -0.00096 -0.00635 -0.00729 0.02701 D19 -0.00624 0.00043 -0.00101 -0.00808 -0.00908 -0.01533 D20 3.11264 -0.00025 -0.00270 -0.00423 -0.00694 3.10570 D21 -0.00049 0.00025 -0.00038 0.00148 0.00112 0.00063 D22 3.12846 -0.00025 -0.00083 -0.00968 -0.01051 3.11796 D23 0.01203 -0.00047 -0.00074 -0.01195 -0.01270 -0.00067 D24 2.98131 -0.00231 -0.01369 -0.01623 -0.03006 2.95126 D25 -3.11910 -0.00006 -0.00037 -0.00271 -0.00307 -3.12217 D26 -0.14982 -0.00189 -0.01332 -0.00700 -0.02042 -0.17024 D27 0.00146 0.00028 0.00059 0.00177 0.00236 0.00382 D28 3.12829 0.00056 0.00116 0.00192 0.00309 3.13138 D29 -2.95248 0.00023 -0.00041 0.00052 0.00011 -2.95236 D30 -0.24753 -0.00046 -0.00365 -0.00880 -0.01244 -0.25997 D31 0.20447 -0.00005 -0.00099 0.00037 -0.00063 0.20384 D32 2.90941 -0.00075 -0.00424 -0.00895 -0.01318 2.89623 D33 -0.00276 0.00011 -0.00000 -0.00053 -0.00052 -0.00327 D34 -3.12249 0.00003 -0.00065 -0.00054 -0.00120 -3.12368 D35 3.12073 0.00017 -0.00018 -0.00177 -0.00192 3.11881 D36 0.00099 0.00008 -0.00083 -0.00178 -0.00260 -0.00160 D37 -0.90520 0.00011 0.00394 0.00443 0.00838 -0.89682 D38 1.10278 0.00011 0.00407 0.00464 0.00872 1.11150 D39 -3.03330 0.00001 0.00386 0.00473 0.00860 -3.02470 D40 2.25453 0.00006 0.00412 0.00567 0.00978 2.26431 D41 -2.02068 0.00006 0.00425 0.00588 0.01013 -2.01055 D42 0.12643 -0.00005 0.00404 0.00597 0.01001 0.13643 D43 3.01482 -0.00009 -0.00325 -0.00400 -0.00727 3.00755 D44 0.26412 -0.00006 0.00248 0.00972 0.01227 0.27639 D45 -0.14698 -0.00001 -0.00265 -0.00399 -0.00664 -0.15363 D46 -2.89768 0.00003 0.00309 0.00973 0.01290 -2.88478 D47 -0.01322 0.00003 0.00262 0.00541 0.00805 -0.00517 D48 3.11799 0.00017 0.00185 0.00152 0.00340 3.12139 D49 3.13740 -0.00002 0.00202 0.00366 0.00568 -3.14011 D50 -0.01458 0.00011 0.00125 -0.00024 0.00103 -0.01355 D51 -2.97838 -0.00013 0.00186 0.00334 0.00518 -2.97320 D52 -0.21491 0.00023 -0.00208 -0.00759 -0.00959 -0.22450 D53 0.15433 -0.00007 0.00246 0.00507 0.00753 0.16185 D54 2.91780 0.00029 -0.00148 -0.00586 -0.00725 2.91056 D55 3.14002 0.00017 -0.00107 -0.00884 -0.00991 3.13011 D56 0.02176 0.00025 0.00036 -0.00854 -0.00817 0.01359 D57 0.00890 0.00003 -0.00030 -0.00490 -0.00520 0.00369 D58 -3.10936 0.00011 0.00114 -0.00460 -0.00347 -3.11283 D59 -2.24225 0.00002 -0.00426 -0.00501 -0.00926 -2.25152 D60 2.01408 0.00002 -0.00441 -0.00506 -0.00948 2.00461 D61 -0.11955 -0.00003 -0.00420 -0.00492 -0.00912 -0.12867 D62 0.88829 0.00016 -0.00507 -0.00915 -0.01421 0.87408 D63 -1.13855 0.00016 -0.00523 -0.00920 -0.01443 -1.15298 D64 3.01100 0.00012 -0.00501 -0.00906 -0.01406 2.99693 D65 2.99699 -0.00008 -0.00947 -0.01293 -0.02221 2.97478 D66 0.29270 0.00034 0.01992 0.02169 0.04142 0.33412 D67 -0.16713 -0.00016 -0.01085 -0.01321 -0.02387 -0.19100 D68 -2.87142 0.00026 0.01853 0.02141 0.03976 -2.83166 D69 -0.50406 0.00059 0.01609 0.00752 0.02359 -0.48047 D70 -2.55038 0.00147 0.01426 0.01016 0.02448 -2.52590 D71 1.65833 0.00033 0.01464 0.00414 0.01882 1.67715 D72 1.56935 -0.00019 0.01582 0.00750 0.02330 1.59266 D73 -0.47697 0.00069 0.01399 0.01014 0.02419 -0.45277 D74 -2.55144 -0.00045 0.01437 0.00413 0.01853 -2.53290 D75 -2.68506 0.00032 0.01799 0.01069 0.02865 -2.65641 D76 1.55181 0.00119 0.01616 0.01334 0.02954 1.58135 D77 -0.52266 0.00006 0.01655 0.00732 0.02388 -0.49878 D78 -2.00451 -0.00045 -0.01610 -0.01467 -0.03079 -2.03530 D79 0.14365 0.00470 -0.01347 -0.00619 -0.01969 0.12397 D80 2.20713 -0.00176 -0.01573 -0.01546 -0.03118 2.17595 D81 2.22793 0.00217 -0.01371 -0.01020 -0.02387 2.20406 D82 -1.90709 0.00732 -0.01107 -0.00172 -0.01276 -1.91986 D83 0.15639 0.00086 -0.01334 -0.01099 -0.02426 0.13213 D84 0.13846 -0.00015 -0.01709 -0.01509 -0.03217 0.10629 D85 2.28662 0.00500 -0.01446 -0.00661 -0.02106 2.26556 D86 -1.93309 -0.00147 -0.01672 -0.01588 -0.03255 -1.96564 D87 -0.80616 0.00026 0.00234 0.01134 0.01369 -0.79247 D88 1.36526 0.00012 -0.00039 0.00755 0.00723 1.37249 D89 -2.95760 -0.00100 0.00246 0.00878 0.01117 -2.94643 D90 0.50756 0.00010 0.01209 -0.01822 -0.00614 0.50141 D91 -1.56477 -0.00014 0.01288 -0.01164 0.00123 -1.56354 D92 2.70820 -0.00105 0.01674 -0.00946 0.00731 2.71551 D93 2.52575 0.00035 0.01061 -0.01944 -0.00886 2.51689 D94 0.45343 0.00010 0.01140 -0.01287 -0.00149 0.45194 D95 -1.55678 -0.00080 0.01527 -0.01068 0.00459 -1.55219 D96 -1.60803 0.00039 0.01070 -0.01865 -0.00797 -1.61600 D97 2.60283 0.00015 0.01149 -0.01208 -0.00060 2.60223 D98 0.59261 -0.00076 0.01535 -0.00989 0.00548 0.59810 D99 -2.93809 0.00070 -0.00739 0.01296 0.00556 -2.93252 D100 -0.79247 -0.00273 -0.00630 0.01882 0.01251 -0.77997 D101 1.30379 0.00110 -0.00616 0.01253 0.00636 1.31015 D102 1.33332 -0.00092 -0.00629 0.01219 0.00590 1.33923 D103 -2.80425 -0.00435 -0.00520 0.01804 0.01284 -2.79140 D104 -0.70798 -0.00051 -0.00507 0.01176 0.00670 -0.70128 D105 -0.81204 0.00004 -0.00924 0.00933 0.00011 -0.81193 D106 1.33358 -0.00339 -0.00815 0.01519 0.00705 1.34062 D107 -2.85334 0.00044 -0.00801 0.00890 0.00090 -2.85244 D108 2.45462 -0.00001 0.00713 -0.01950 -0.01237 2.44225 D109 -1.70649 0.00057 0.00868 -0.01917 -0.01047 -1.71695 D110 0.31739 0.00080 0.00906 -0.01436 -0.00533 0.31207 D111 2.78302 0.00024 -0.01126 -0.00338 -0.01462 2.76839 D112 0.65861 -0.00311 -0.01158 -0.00880 -0.02037 0.63824 D113 -1.39990 0.00034 -0.01098 -0.00063 -0.01163 -1.41153 D114 -1.45704 -0.00159 -0.01108 -0.01002 -0.02111 -1.47815 D115 2.70174 -0.00494 -0.01140 -0.01543 -0.02686 2.67488 D116 0.64323 -0.00149 -0.01080 -0.00727 -0.01812 0.62511 D117 0.69860 0.00018 -0.01166 -0.00627 -0.01792 0.68067 D118 -1.42581 -0.00317 -0.01198 -0.01169 -0.02367 -1.44948 D119 2.79886 0.00028 -0.01138 -0.00353 -0.01493 2.78394 D120 1.13788 0.00069 -0.02382 -0.03493 -0.05877 1.07911 D121 -1.02995 0.00202 -0.02099 -0.02644 -0.04747 -1.07742 D122 -3.05158 0.00031 -0.02364 -0.03467 -0.05826 -3.10983 D123 2.09603 -0.00004 -0.01488 0.01005 -0.00481 2.09122 D124 -0.04552 -0.00002 -0.01247 0.01465 0.00220 -0.04332 D125 -2.13205 -0.00021 -0.01373 0.01414 0.00043 -2.13162 D126 -2.11425 0.00038 -0.01501 0.00695 -0.00805 -2.12229 D127 2.02740 0.00039 -0.01259 0.01155 -0.00105 2.02635 D128 -0.05913 0.00021 -0.01385 0.01104 -0.00282 -0.06195 D129 -0.05083 -0.00088 -0.01295 0.01426 0.00130 -0.04953 D130 -2.19237 -0.00086 -0.01054 0.01886 0.00830 -2.18407 D131 2.00428 -0.00105 -0.01180 0.01835 0.00653 2.01081 D132 1.33854 -0.00028 -0.01028 0.00966 -0.00059 1.33796 D133 -0.85197 0.00050 -0.01490 0.00213 -0.01286 -0.86483 D134 -2.80969 0.00088 -0.01298 0.00073 -0.01219 -2.82189 D135 0.93899 0.00158 0.01085 0.03713 0.04801 0.98699 D136 3.07486 0.00275 0.01318 0.03979 0.05296 3.12782 D137 -1.12273 -0.00326 0.01236 0.03433 0.04675 -1.07598 D138 -1.18728 -0.00162 0.00995 0.03214 0.04202 -1.14525 D139 0.94860 -0.00045 0.01228 0.03480 0.04698 0.99557 D140 3.03419 -0.00646 0.01145 0.02935 0.04077 3.07496 D141 3.02341 0.00029 0.01022 0.03552 0.04578 3.06919 D142 -1.12390 0.00145 0.01256 0.03817 0.05073 -1.07317 D143 0.96169 -0.00455 0.01173 0.03272 0.04452 1.00622 D144 -1.79208 -0.00230 0.00941 0.00891 0.01839 -1.77369 D145 0.26005 -0.00173 0.00746 0.00745 0.01491 0.27496 D146 2.40044 -0.00267 0.00946 0.00834 0.01784 2.41828 D147 -2.47914 -0.00133 0.02678 0.05168 0.07846 -2.40067 D148 1.68566 -0.00224 0.02498 0.05483 0.07982 1.76549 D149 -0.42297 0.00290 0.02540 0.05014 0.07554 -0.34744 D150 1.67295 0.00096 0.02657 0.04932 0.07588 1.74883 D151 -0.44544 0.00006 0.02477 0.05247 0.07724 -0.36820 D152 -2.55407 0.00519 0.02518 0.04779 0.07295 -2.48112 D153 -0.35256 -0.00007 0.02608 0.05287 0.07895 -0.27361 D154 -2.47095 -0.00097 0.02428 0.05602 0.08031 -2.39063 D155 1.70360 0.00417 0.02469 0.05134 0.07603 1.77962 D156 -1.31560 -0.00055 -0.00176 -0.00468 -0.00643 -1.32204 D157 0.70401 0.00000 -0.00393 -0.00520 -0.00915 0.69486 D158 2.84341 -0.00133 -0.00128 -0.00887 -0.01015 2.83325 D159 -3.09178 -0.00207 0.02999 0.05373 0.08373 -3.00805 D160 0.25907 -0.00034 0.04530 0.05805 0.10335 0.36242 D161 -0.93533 -0.00044 0.03159 0.06112 0.09273 -0.84261 D162 2.41552 0.00129 0.04690 0.06544 0.11234 2.52787 D163 1.07606 -0.00160 0.03125 0.05380 0.08505 1.16111 D164 -1.85627 0.00013 0.04657 0.05812 0.10466 -1.75161 D165 1.50961 0.00062 0.00451 0.00594 0.01044 1.52006 D166 -0.56872 0.00202 0.00220 0.00058 0.00282 -0.56591 D167 -2.71652 0.00036 0.00353 0.00553 0.00907 -2.70746 D168 1.66583 0.00009 0.01627 0.01394 0.03021 1.69604 D169 -1.08242 -0.00015 0.02107 0.02623 0.04729 -1.03514 D170 -2.49658 0.00005 0.01397 0.00997 0.02397 -2.47261 D171 1.03835 -0.00019 0.01876 0.02226 0.04105 1.07940 D172 -0.42198 0.00028 0.01470 0.01000 0.02468 -0.39730 D173 3.11295 0.00004 0.01950 0.02229 0.04175 -3.12848 D174 1.64091 -0.00023 0.01205 -0.00151 0.01054 1.65145 D175 -0.40161 -0.00020 0.01140 -0.00437 0.00705 -0.39456 D176 -2.54317 -0.00026 0.01288 0.00025 0.01314 -2.53002 D177 2.16598 0.00948 0.02788 0.02400 0.05187 2.21785 D178 0.08449 0.00805 0.02728 0.02186 0.04913 0.13362 D179 -2.00669 0.01808 0.03057 0.03466 0.06525 -1.94144 D180 -1.99290 -0.00490 -0.01824 -0.03243 -0.05068 -2.04357 D181 0.07039 -0.00339 -0.01816 -0.03700 -0.05515 0.01524 D182 2.20792 -0.01197 -0.01653 -0.02856 -0.04510 2.16282 D183 2.94364 -0.00049 -0.00076 -0.00030 -0.00105 2.94259 D184 0.72214 -0.00014 -0.00255 -0.00537 -0.00792 0.71422 D185 -1.49073 0.00024 -0.00145 -0.00114 -0.00259 -1.49332 D186 -1.66612 0.00017 0.00419 0.00372 0.00791 -1.65821 D187 0.55752 0.00009 0.00531 0.00656 0.01187 0.56940 D188 2.77605 -0.00008 0.00465 0.00426 0.00891 2.78496 D189 3.13929 -0.00022 0.00002 0.00057 0.00060 3.13989 D190 0.89842 0.00901 0.00144 0.00520 0.00664 0.90506 D191 -0.97708 -0.00891 -0.00236 -0.00700 -0.00936 -0.98645 D192 0.10125 -0.00047 0.01011 0.01187 0.02198 0.12323 D193 -2.17801 -0.00675 0.00806 0.00930 0.01735 -2.16066 D194 2.23835 0.00707 0.01150 0.01462 0.02612 2.26447 D195 -3.13218 0.00035 -0.00062 -0.00313 -0.00374 -3.13592 D196 -1.28115 0.00092 -0.00053 -0.00373 -0.00425 -1.28540 D197 0.93667 0.00060 -0.00002 -0.00136 -0.00137 0.93530 D198 2.70889 -0.00178 -0.04105 -0.04361 -0.08466 2.62423 D199 0.49422 0.00206 -0.04090 -0.04426 -0.08517 0.40905 D200 -1.70722 0.00169 -0.04357 -0.04459 -0.08814 -1.79536 D201 2.45143 0.00369 -0.02166 -0.03728 -0.05891 2.39252 D202 0.18297 -0.00330 -0.02286 -0.03981 -0.06267 0.12031 D203 -2.05277 0.00944 -0.02278 -0.03802 -0.06084 -2.11361 D204 -2.23314 -0.00067 -0.00438 -0.03137 -0.03580 -2.26893 D205 -0.05435 -0.00497 -0.00605 -0.03387 -0.03991 -0.09426 D206 2.18453 -0.00656 -0.00430 -0.03453 -0.03880 2.14573 D207 2.89286 -0.00755 0.01593 0.01572 0.03166 2.92451 D208 -1.22527 -0.00323 0.01496 0.01490 0.02987 -1.19540 D209 1.04433 -0.01793 0.01395 0.01059 0.02453 1.06887 Item Value Threshold Converged? Maximum Force 0.031417 0.002500 NO RMS Force 0.003479 0.001667 NO Maximum Displacement 1.256239 0.010000 NO RMS Displacement 0.300112 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.010022 -4.490032 4.228117 2 1 0 1.354332 -0.853135 -1.045819 3 1 0 -8.367609 1.555277 -0.946821 4 1 0 -6.006203 2.018363 -0.547725 5 1 0 -5.089029 -2.053594 -0.254126 6 1 0 -9.070717 -0.832741 -0.366349 7 1 0 -8.596331 -0.817151 -2.053565 8 1 0 5.146852 1.048795 -1.225840 9 1 0 -2.500579 0.946631 -2.349230 10 1 0 3.548216 -0.652744 -1.358565 11 1 0 -3.340582 -1.102541 -1.527962 12 1 0 4.930768 1.375144 1.639294 13 1 0 -1.833827 1.706381 0.527669 14 1 0 4.161408 -1.615029 1.479878 15 1 0 -4.024175 0.009454 1.069328 16 1 0 4.239162 3.219584 0.057395 17 1 0 2.901800 2.177511 -0.515101 18 1 0 -3.100003 3.678744 -1.289209 19 1 0 -1.454257 3.207850 -1.797115 20 1 0 -2.098075 -4.606668 2.439246 21 1 0 -2.085930 -3.557875 1.057951 22 1 0 -8.836751 -4.518174 -0.907748 23 1 0 -9.333923 -2.919202 -1.306648 24 1 0 6.932291 -0.062440 -0.564346 25 1 0 -0.266528 0.831328 -0.722119 26 1 0 -1.326903 -1.427356 -0.138090 27 6 0 1.583004 -4.022305 3.343011 28 6 0 1.256931 -1.543445 -0.221372 29 6 0 0.467406 -2.924639 1.194892 30 6 0 1.782682 -2.690070 1.597527 31 6 0 -0.287766 -3.796298 2.007183 32 6 0 -7.669218 0.726768 -0.863982 33 6 0 -6.378713 1.007891 -0.643182 34 6 0 -5.831071 -1.298408 -0.493132 35 6 0 -7.108219 -1.685673 -0.714735 36 6 0 -7.374205 -3.140838 -0.613365 37 6 0 -8.201286 -0.678236 -1.028118 38 6 0 5.098678 0.454305 -0.303091 39 6 0 -2.100632 0.707280 -1.354460 40 6 0 4.270493 -0.839374 -0.555981 41 6 0 -2.927227 -0.455048 -0.741950 42 6 0 4.263404 1.156502 0.797051 43 6 0 -2.416467 1.856902 -0.388688 44 6 0 3.530382 -1.069448 0.769185 45 6 0 -4.066371 0.294003 0.007994 46 6 0 3.549494 2.417577 0.332675 47 6 0 -2.153778 3.242590 -0.959003 48 7 0 2.399886 -3.208244 2.662503 49 7 0 0.304593 -4.339595 3.088111 50 7 0 0.163410 -2.206451 0.047927 51 7 0 2.289470 -1.787805 0.668495 52 7 0 -5.396983 0.007706 -0.542130 53 7 0 -1.574748 -4.115528 1.728557 54 7 0 -8.682114 -3.522474 -0.827245 55 8 0 6.564619 -3.564235 -2.060483 56 8 0 4.881770 -2.230636 -3.355556 57 8 0 0.772278 2.683940 2.943292 58 8 0 -0.507838 6.380439 0.369379 59 8 0 -6.514867 -3.977504 -0.332218 60 8 0 6.949125 -0.983415 -2.320699 61 8 0 0.540969 1.859284 0.500075 62 8 0 0.418084 4.777820 -1.489018 63 8 0 3.235939 0.249504 1.209743 64 8 0 -3.812123 1.690240 -0.119891 65 8 0 6.388430 0.209200 0.201932 66 8 0 -0.727396 0.429162 -1.483484 67 8 0 -2.205200 -1.182142 0.222859 68 8 0 5.031362 -2.007938 -0.868431 69 8 0 2.749887 2.895277 1.441146 70 8 0 -1.606648 4.137238 0.056191 71 8 0 0.707911 4.381545 1.092493 72 15 0 5.959164 -2.083524 -2.171277 73 15 0 1.156708 2.848164 1.405721 74 15 0 -0.220368 4.891173 -0.162177 75 1 0 7.359182 -3.588347 -1.500666 76 1 0 5.258916 -1.972551 -4.214230 77 1 0 1.185397 3.340304 3.529468 78 1 0 -0.309626 7.021315 -0.334004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0672678 0.0344462 0.0265296 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.7858110460 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62878582 A.U. after 13 cycles Convg = 0.6416D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.113114797 RMS 0.013385895 Step number 38 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.42D-01 RLast= 4.90D-01 DXMaxT set to 2.45D-01 Eigenvalues --- -8.56629 -0.13266 0.00004 0.00357 0.00425 Eigenvalues --- 0.00458 0.00650 0.00729 0.00882 0.01035 Eigenvalues --- 0.01341 0.01499 0.01529 0.01825 0.01852 Eigenvalues --- 0.01956 0.01991 0.02028 0.02135 0.02195 Eigenvalues --- 0.02226 0.02282 0.02307 0.02326 0.02356 Eigenvalues --- 0.02432 0.02504 0.02566 0.02613 0.02718 Eigenvalues --- 0.02783 0.02865 0.02892 0.03002 0.03184 Eigenvalues --- 0.03205 0.03397 0.03566 0.03588 0.03824 Eigenvalues --- 0.03850 0.03943 0.04120 0.04241 0.04392 Eigenvalues --- 0.04562 0.04810 0.04887 0.04929 0.05095 Eigenvalues --- 0.05112 0.05168 0.05273 0.05358 0.05487 Eigenvalues --- 0.05498 0.05520 0.05521 0.05560 0.05623 Eigenvalues --- 0.05687 0.05759 0.05833 0.05979 0.05998 Eigenvalues --- 0.06025 0.06230 0.06419 0.06774 0.07112 Eigenvalues --- 0.07169 0.07599 0.07989 0.08113 0.08362 Eigenvalues --- 0.08546 0.09920 0.10184 0.10428 0.10799 Eigenvalues --- 0.11086 0.11187 0.11681 0.12099 0.13214 Eigenvalues --- 0.13843 0.14148 0.14204 0.14414 0.14462 Eigenvalues --- 0.15021 0.15139 0.15423 0.15496 0.15859 Eigenvalues --- 0.15871 0.15944 0.15988 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16020 Eigenvalues --- 0.16059 0.16138 0.16243 0.16355 0.16697 Eigenvalues --- 0.16868 0.17088 0.18017 0.18470 0.18878 Eigenvalues --- 0.19138 0.19639 0.19949 0.20329 0.20639 Eigenvalues --- 0.21390 0.21457 0.21729 0.21858 0.22027 Eigenvalues --- 0.22537 0.22587 0.22817 0.23250 0.23286 Eigenvalues --- 0.23430 0.23543 0.23886 0.24034 0.24611 Eigenvalues --- 0.24740 0.24918 0.24983 0.25001 0.25035 Eigenvalues --- 0.25123 0.25448 0.25562 0.25922 0.26938 Eigenvalues --- 0.27524 0.28028 0.28341 0.28492 0.28886 Eigenvalues --- 0.29019 0.33776 0.33928 0.34058 0.34085 Eigenvalues --- 0.34103 0.34209 0.34230 0.34270 0.34315 Eigenvalues --- 0.34346 0.34349 0.34383 0.34482 0.34507 Eigenvalues --- 0.34616 0.36262 0.36940 0.37338 0.38149 Eigenvalues --- 0.39092 0.39677 0.39875 0.40166 0.40956 Eigenvalues --- 0.41624 0.42511 0.42874 0.43398 0.44191 Eigenvalues --- 0.44648 0.47622 0.48435 0.48627 0.49013 Eigenvalues --- 0.49496 0.50196 0.50532 0.50904 0.51155 Eigenvalues --- 0.51345 0.51658 0.51948 0.53056 0.53344 Eigenvalues --- 0.53586 0.54998 0.55400 0.55683 0.56473 Eigenvalues --- 0.57349 0.57997 0.59333 0.60850 0.61098 Eigenvalues --- 0.61152 0.61832 0.64448 0.64895 0.65436 Eigenvalues --- 0.71526 0.76683 0.76811 0.76859 0.78009 Eigenvalues --- 0.85875 0.91403 0.93628 0.94571 0.95428 Eigenvalues --- 0.96392 0.99036 0.99380 0.99580 1.00111 Eigenvalues --- 1.00627 1.01061 5.474251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 8.566291 Eigenvector: 1 R1 -0.00179 R2 -0.00743 R3 0.00456 R4 -0.00636 R5 0.01704 R6 0.00150 R7 0.00037 R8 0.00548 R9 -0.00895 R10 0.01399 R11 0.02252 R12 -0.00122 R13 0.01786 R14 0.00281 R15 0.00479 R16 -0.00307 R17 -0.00452 R18 0.00540 R19 0.00318 R20 0.00045 R21 -0.02622 R22 -0.00555 R23 -0.00548 R24 -0.02292 R25 0.00069 R26 -0.10881 R27 -0.00881 R28 -0.00911 R29 0.01642 R30 0.00639 R31 0.00225 R32 0.01232 R33 0.02176 R34 -0.00008 R35 -0.00470 R36 -0.00859 R37 0.00665 R38 -0.00163 R39 -0.00297 R40 0.02410 R41 0.00312 R42 -0.01937 R43 0.01015 R44 0.00143 R45 -0.00939 R46 -0.00342 R47 -0.03238 R48 0.01797 R49 -0.02848 R50 -0.00118 R51 -0.10428 R52 0.00122 R53 0.00520 R54 -0.02762 R55 -0.02828 R56 -0.06025 R57 0.05998 R58 0.07350 R59 -0.06730 R60 0.01983 R61 0.00145 R62 0.10674 R63 0.00688 R64 -0.01634 R65 0.01632 R66 -0.11042 R67 0.01439 R68 0.00721 R69 0.04007 R70 0.00527 R71 -0.03008 R72 0.00700 R73 0.00246 R74 0.00690 R75 -0.00999 R76 0.03790 R77 0.01480 R78 0.00662 R79 0.01066 R80 -0.06715 R81 0.00937 R82 -0.07437 A1 0.00560 A2 0.00431 A3 -0.00990 A4 -0.00609 A5 -0.00599 A6 0.01274 A7 -0.02337 A8 -0.01497 A9 0.03872 A10 0.00605 A11 0.02595 A12 -0.03162 A13 0.01461 A14 0.02432 A15 -0.03911 A16 -0.00402 A17 0.00386 A18 0.00015 A19 -0.00343 A20 0.01207 A21 -0.00864 A22 0.00230 A23 0.00291 A24 -0.00518 A25 0.00618 A26 0.00311 A27 -0.00931 A28 -0.00442 A29 0.00460 A30 -0.00010 A31 0.00165 A32 -0.00214 A33 0.00067 A34 -0.00219 A35 0.00004 A36 0.00185 A37 0.02018 A38 -0.00206 A39 0.00656 A40 0.03906 A41 -0.01230 A42 -0.05058 A43 -0.00093 A44 0.02865 A45 0.01542 A46 -0.01072 A47 0.02405 A48 -0.05573 A49 0.03821 A50 -0.00451 A51 -0.01632 A52 0.01504 A53 0.01267 A54 -0.04505 A55 -0.00817 A56 0.00911 A57 0.01904 A58 0.01363 A59 0.03197 A60 -0.06886 A61 -0.02134 A62 -0.04092 A63 0.01372 A64 -0.00804 A65 -0.03325 A66 0.09246 A67 -0.05715 A68 0.01891 A69 0.01985 A70 0.03638 A71 0.02497 A72 -0.04283 A73 0.06167 A74 -0.04043 A75 -0.02726 A76 -0.13875 A77 -0.02370 A78 0.17251 A79 -0.00807 A80 0.02000 A81 -0.00046 A82 -0.02891 A83 -0.01216 A84 0.02910 A85 0.01088 A86 -0.05967 A87 -0.12328 A88 0.01311 A89 0.05213 A90 0.10976 A91 -0.01527 A92 -0.02205 A93 0.09390 A94 0.08811 A95 -0.01963 A96 -0.12407 A97 0.00990 A98 0.00292 A99 -0.00660 A100 -0.01726 A101 0.04654 A102 -0.01748 A103 0.00800 A104 0.02751 A105 -0.03873 A106 0.00803 A107 0.00276 A108 0.00364 A109 -0.00227 A110 -0.00420 A111 0.00631 A112 0.00620 A113 0.00056 A114 -0.00254 A115 0.00981 A116 -0.01253 A117 -0.01359 A118 -0.01379 A119 -0.07248 A120 -0.02053 A121 0.12075 A122 0.46317 A123 -0.12335 A124 -0.05092 A125 0.00881 A126 -0.01782 A127 -0.03244 A128 0.00172 A129 -0.01927 A130 0.05171 A131 0.01658 A132 -0.03129 A133 0.00960 A134 0.08751 A135 0.03742 A136 -0.14491 A137 0.00070 A138 -0.04905 A139 0.09338 A140 0.07185 A141 -0.06772 A142 -0.05049 D1 0.01481 D2 0.01762 D3 -0.00115 D4 -0.00395 D5 -0.02430 D6 0.01452 D7 0.01730 D8 -0.04277 D9 -0.02088 D10 -0.08096 D11 -0.01081 D12 -0.02992 D13 0.00936 D14 -0.00974 D15 0.02485 D16 0.03980 D17 0.00008 D18 0.01503 D19 -0.00229 D20 0.02138 D21 -0.00929 D22 0.01490 D23 0.01731 D24 0.08607 D25 -0.00268 D26 0.06609 D27 -0.01860 D28 -0.03254 D29 -0.01016 D30 0.02598 D31 0.00447 D32 0.04061 D33 -0.00054 D34 -0.00013 D35 -0.00074 D36 -0.00033 D37 0.00189 D38 0.00140 D39 0.00123 D40 0.00216 D41 0.00168 D42 0.00151 D43 -0.00316 D44 0.01480 D45 -0.00369 D46 0.01427 D47 0.00630 D48 0.00444 D49 -0.00029 D50 -0.00215 D51 -0.00189 D52 -0.00377 D53 0.00458 D54 0.00270 D55 -0.00473 D56 -0.00871 D57 -0.00297 D58 -0.00696 D59 -0.00027 D60 -0.00275 D61 -0.00129 D62 -0.00211 D63 -0.00458 D64 -0.00312 D65 -0.00330 D66 -0.00213 D67 0.00062 D68 0.00179 D69 -0.01689 D70 -0.03696 D71 0.00151 D72 0.00995 D73 -0.01011 D74 0.02836 D75 -0.03220 D76 -0.05226 D77 -0.01379 D78 0.00799 D79 -0.06680 D80 0.02140 D81 -0.03655 D82 -0.11133 D83 -0.02314 D84 -0.02029 D85 -0.09507 D86 -0.00688 D87 -0.00626 D88 0.01639 D89 0.02630 D90 -0.00189 D91 -0.01635 D92 0.04242 D93 0.02493 D94 0.01047 D95 0.06924 D96 -0.03732 D97 -0.05178 D98 0.00699 D99 0.01391 D100 0.02035 D101 0.00386 D102 0.00885 D103 0.01530 D104 -0.00119 D105 0.01676 D106 0.02320 D107 0.00672 D108 -0.01672 D109 0.00937 D110 -0.02742 D111 -0.02001 D112 0.08858 D113 -0.03531 D114 0.03014 D115 0.13872 D116 0.01484 D117 0.03006 D118 0.13865 D119 0.01477 D120 -0.05396 D121 -0.10101 D122 -0.09622 D123 0.00139 D124 0.00070 D125 -0.00998 D126 0.00361 D127 0.00292 D128 -0.00776 D129 0.01688 D130 0.01620 D131 0.00551 D132 0.03248 D133 0.00206 D134 0.00931 D135 -0.02578 D136 -0.04340 D137 0.08975 D138 0.03985 D139 0.02224 D140 0.15538 D141 0.02361 D142 0.00600 D143 0.13914 D144 0.07024 D145 0.03311 D146 0.05766 D147 0.01964 D148 -0.00329 D149 0.04737 D150 0.05394 D151 0.03101 D152 0.08167 D153 0.02866 D154 0.00573 D155 0.05640 D156 0.04438 D157 0.00026 D158 0.03588 D159 0.09494 D160 0.02077 D161 0.04762 D162 -0.02655 D163 0.05455 D164 -0.01962 D165 0.01899 D166 -0.02649 D167 0.06298 D168 0.01173 D169 0.01923 D170 -0.00415 D171 0.00335 D172 -0.01775 D173 -0.01025 D174 0.00656 D175 0.02317 D176 0.04832 D177 -0.14077 D178 -0.11043 D179 -0.21929 D180 0.00925 D181 0.03131 D182 0.04817 D183 0.01346 D184 0.01605 D185 -0.01405 D186 -0.00567 D187 -0.02063 D188 0.03199 D189 0.01188 D190 -0.08714 D191 0.07477 D192 0.03066 D193 -0.02403 D194 0.01204 D195 -0.00739 D196 -0.01288 D197 0.00766 D198 0.04054 D199 -0.01412 D200 -0.00569 D201 0.05304 D202 0.04106 D203 0.12312 D204 -0.06800 D205 -0.01982 D206 0.00765 D207 0.06976 D208 0.09886 D209 0.10442 Eigenvalue 2 out of range, new value = 0.132663 Eigenvector: 1 R1 0.00645 R2 -0.00308 R3 0.00796 R4 0.01005 R5 -0.00097 R6 -0.00151 R7 0.00049 R8 -0.00941 R9 0.00969 R10 0.00034 R11 -0.00768 R12 0.00409 R13 -0.00454 R14 -0.00180 R15 -0.00298 R16 0.00175 R17 -0.00038 R18 0.00172 R19 0.00033 R20 0.00480 R21 0.00425 R22 0.00789 R23 0.00887 R24 -0.00332 R25 0.00789 R26 0.00079 R27 0.00045 R28 -0.00019 R29 -0.01012 R30 0.00184 R31 0.00142 R32 0.00119 R33 0.00917 R34 -0.00563 R35 0.00881 R36 0.00003 R37 0.00337 R38 -0.00218 R39 -0.00143 R40 0.00106 R41 0.00719 R42 0.00314 R43 -0.00222 R44 -0.00101 R45 0.00354 R46 0.00240 R47 -0.02381 R48 -0.00757 R49 0.01784 R50 0.02015 R51 0.01291 R52 0.02551 R53 -0.01267 R54 -0.00276 R55 0.00460 R56 -0.02156 R57 0.00877 R58 0.00507 R59 0.02978 R60 0.00591 R61 -0.01052 R62 0.00809 R63 0.00912 R64 -0.00642 R65 0.00448 R66 -0.01231 R67 0.00305 R68 0.00232 R69 0.00240 R70 0.00684 R71 -0.00570 R72 0.00221 R73 -0.00070 R74 0.00489 R75 -0.00044 R76 -0.00304 R77 0.00084 R78 -0.01050 R79 -0.01124 R80 0.00639 R81 -0.01675 R82 -0.01899 A1 0.00010 A2 0.00113 A3 -0.00101 A4 0.00706 A5 -0.01913 A6 0.01318 A7 -0.00861 A8 0.00254 A9 0.00711 A10 0.01033 A11 -0.00100 A12 -0.00985 A13 0.00225 A14 0.00244 A15 -0.00499 A16 -0.00306 A17 -0.00416 A18 0.00710 A19 -0.00079 A20 -0.00661 A21 0.00724 A22 -0.02142 A23 0.01667 A24 0.00461 A25 -0.00741 A26 0.00512 A27 0.00209 A28 -0.00835 A29 0.00958 A30 -0.00099 A31 -0.00314 A32 0.00745 A33 0.00064 A34 -0.00374 A35 0.00829 A36 -0.00899 A37 0.00700 A38 0.01618 A39 -0.00654 A40 0.00084 A41 -0.02412 A42 0.00789 A43 -0.01422 A44 -0.02408 A45 0.04776 A46 0.02099 A47 -0.01429 A48 -0.02050 A49 -0.02664 A50 -0.02699 A51 -0.00635 A52 0.01359 A53 0.04368 A54 0.00051 A55 0.00090 A56 0.00968 A57 -0.00196 A58 0.01168 A59 -0.01045 A60 -0.00856 A61 -0.01129 A62 -0.02355 A63 0.02055 A64 0.03279 A65 0.01132 A66 -0.02809 A67 0.02983 A68 0.02423 A69 -0.00151 A70 -0.00643 A71 -0.01652 A72 -0.03153 A73 0.02062 A74 0.01531 A75 -0.03136 A76 -0.07630 A77 0.00810 A78 0.06221 A79 0.02159 A80 -0.00521 A81 0.00261 A82 0.02888 A83 -0.01872 A84 -0.02977 A85 -0.00199 A86 0.01287 A87 -0.02408 A88 0.00949 A89 0.02848 A90 -0.02482 A91 -0.00156 A92 -0.03527 A93 0.02106 A94 0.05924 A95 -0.01049 A96 -0.03413 A97 -0.00394 A98 0.00137 A99 -0.00781 A100 -0.00785 A101 0.00367 A102 0.00674 A103 -0.01212 A104 -0.02790 A105 0.04630 A106 0.00747 A107 0.00661 A108 0.00680 A109 -0.01197 A110 -0.01120 A111 -0.00923 A112 -0.00626 A113 -0.00731 A114 0.00339 A115 0.00975 A116 -0.01963 A117 0.03720 A118 -0.00670 A119 0.00090 A120 -0.03348 A121 0.01081 A122 0.10579 A123 0.05134 A124 -0.11184 A125 -0.01813 A126 0.00499 A127 0.01157 A128 0.01675 A129 -0.00971 A130 -0.00825 A131 0.01781 A132 -0.01936 A133 0.00242 A134 0.00292 A135 -0.04391 A136 0.04428 A137 0.00476 A138 0.03320 A139 0.03240 A140 -0.01305 A141 0.01573 A142 -0.07134 D1 -0.02272 D2 0.03686 D3 0.02460 D4 -0.03472 D5 -0.02142 D6 0.04340 D7 0.05257 D8 0.03816 D9 -0.01151 D10 -0.02592 D11 -0.02708 D12 -0.00016 D13 0.02673 D14 0.05365 D15 0.02923 D16 0.05312 D17 -0.03908 D18 -0.01518 D19 -0.05985 D20 0.00565 D21 -0.00376 D22 -0.03659 D23 -0.02581 D24 -0.01194 D25 0.00121 D26 0.01508 D27 -0.00257 D28 -0.02562 D29 -0.03572 D30 0.01549 D31 -0.01170 D32 0.03950 D33 -0.00298 D34 0.00675 D35 -0.01039 D36 -0.00066 D37 -0.01907 D38 -0.02074 D39 -0.01885 D40 -0.01166 D41 -0.01333 D42 -0.01144 D43 0.02070 D44 -0.00727 D45 0.01175 D46 -0.01622 D47 -0.01708 D48 -0.03185 D49 0.00931 D50 -0.00546 D51 0.01718 D52 0.02689 D53 -0.00888 D54 0.00084 D55 -0.00248 D56 -0.01327 D57 0.01240 D58 0.00162 D59 0.01069 D60 0.00913 D61 0.01449 D62 -0.00511 D63 -0.00667 D64 -0.00131 D65 -0.03510 D66 0.03714 D67 -0.02453 D68 0.04771 D69 -0.02152 D70 0.01475 D71 -0.01932 D72 0.00053 D73 0.03680 D74 0.00274 D75 -0.00058 D76 0.03569 D77 0.00163 D78 -0.00031 D79 -0.01678 D80 -0.02465 D81 -0.01609 D82 -0.03256 D83 -0.04043 D84 0.00757 D85 -0.00890 D86 -0.01677 D87 0.06053 D88 0.04646 D89 0.03917 D90 -0.02374 D91 -0.04198 D92 -0.03393 D93 -0.04643 D94 -0.06467 D95 -0.05662 D96 -0.06512 D97 -0.08336 D98 -0.07532 D99 0.05041 D100 0.09997 D101 0.04728 D102 0.06579 D103 0.11536 D104 0.06267 D105 0.08027 D106 0.12983 D107 0.07715 D108 0.19359 D109 0.20072 D110 0.20324 D111 0.03865 D112 0.05881 D113 0.01660 D114 0.00258 D115 0.02274 D116 -0.01946 D117 0.06222 D118 0.08238 D119 0.04017 D120 0.00761 D121 0.01601 D122 -0.02866 D123 0.04584 D124 0.01822 D125 0.05024 D126 0.05781 D127 0.03018 D128 0.06221 D129 0.04790 D130 0.02027 D131 0.05230 D132 -0.04946 D133 -0.04058 D134 -0.04437 D135 -0.08189 D136 -0.06867 D137 -0.04367 D138 -0.07282 D139 -0.05960 D140 -0.03460 D141 -0.08678 D142 -0.07356 D143 -0.04856 D144 0.02006 D145 0.02433 D146 0.05348 D147 -0.11512 D148 -0.12765 D149 -0.13146 D150 -0.16821 D151 -0.18074 D152 -0.18455 D153 -0.12189 D154 -0.13442 D155 -0.13823 D156 -0.03646 D157 -0.01136 D158 -0.04497 D159 0.10034 D160 0.08467 D161 0.08637 D162 0.07070 D163 0.09455 D164 0.07888 D165 0.01634 D166 0.00260 D167 0.05638 D168 -0.04677 D169 -0.06167 D170 -0.00295 D171 -0.01785 D172 -0.02838 D173 -0.04329 D174 -0.02151 D175 -0.03808 D176 -0.04438 D177 0.11804 D178 0.11862 D179 0.10588 D180 0.09367 D181 0.09765 D182 0.14267 D183 -0.01193 D184 -0.02257 D185 -0.02399 D186 0.00609 D187 0.00928 D188 0.00189 D189 0.02433 D190 0.02385 D191 -0.01836 D192 0.08049 D193 0.06562 D194 0.12393 D195 -0.13501 D196 -0.15366 D197 -0.14498 D198 -0.09659 D199 -0.10618 D200 -0.08653 D201 -0.16045 D202 -0.18654 D203 -0.13709 D204 -0.05715 D205 -0.05858 D206 -0.05087 D207 0.01763 D208 0.05180 D209 -0.01159 Cosine: 0.841 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.19948216 RMS(Int)= 0.00125586 Iteration 2 RMS(Cart)= 0.00886307 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00001889 RMS(Int)= 0.00002171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05670 -0.00021 0.00000 -0.00068 -0.00068 2.05602 R2 2.04032 -0.00019 0.00000 0.00017 0.00017 2.04049 R3 2.05367 -0.00038 0.00000 -0.00033 -0.00033 2.05334 R4 2.04312 -0.00022 0.00000 -0.00101 -0.00101 2.04211 R5 2.05108 -0.00024 0.00000 0.00118 0.00118 2.05226 R6 2.08532 -0.00004 0.00000 -0.00003 -0.00003 2.08529 R7 2.09317 -0.00002 0.00000 0.00004 0.00004 2.09321 R8 2.07630 0.00016 0.00000 0.00129 0.00129 2.07759 R9 2.07596 -0.00000 0.00000 -0.00117 -0.00117 2.07479 R10 2.07066 -0.00051 0.00000 -0.00005 -0.00005 2.07060 R11 2.07692 -0.00029 0.00000 0.00110 0.00110 2.07801 R12 2.07229 -0.00011 0.00000 -0.00045 -0.00045 2.07184 R13 2.07168 -0.00030 0.00000 0.00290 0.00290 2.07458 R14 2.07090 -0.00003 0.00000 0.00013 0.00013 2.07103 R15 2.07799 -0.00011 0.00000 0.00033 0.00033 2.07832 R16 2.06546 -0.00023 0.00000 -0.00096 -0.00096 2.06450 R17 2.06652 0.00007 0.00000 -0.00018 -0.00018 2.06634 R18 2.06544 -0.00014 0.00000 -0.00002 -0.00002 2.06541 R19 2.06402 -0.00013 0.00000 0.00027 0.00027 2.06429 R20 1.90869 -0.00011 0.00000 -0.00018 -0.00018 1.90851 R21 1.91040 0.00198 0.00000 -0.00067 -0.00067 1.90973 R22 1.91022 -0.00013 0.00000 -0.00058 -0.00058 1.90964 R23 1.90724 -0.00017 0.00000 -0.00061 -0.00061 1.90662 R24 1.84841 0.00051 0.00000 -0.00059 -0.00059 1.84783 R25 1.84557 -0.00095 0.00000 -0.00041 -0.00041 1.84516 R26 1.85330 0.00599 0.00000 -0.00111 -0.00111 1.85219 R27 2.53046 0.00070 0.00000 -0.00019 -0.00019 2.53027 R28 2.53532 -0.00022 0.00000 -0.00098 -0.00098 2.53434 R29 2.46961 -0.00509 0.00000 0.00084 0.00083 2.47044 R30 2.61692 -0.00886 0.00000 -0.00094 -0.00093 2.61599 R31 2.63689 -0.00492 0.00000 -0.00129 -0.00130 2.63559 R32 2.66571 0.00013 0.00000 0.00067 0.00067 2.66639 R33 2.62103 -0.00243 0.00000 0.00078 0.00076 2.62179 R34 2.52377 0.00007 0.00000 0.00012 0.00013 2.52390 R35 2.62802 0.00049 0.00000 0.00003 0.00005 2.62807 R36 2.54550 0.00078 0.00000 -0.00004 -0.00004 2.54546 R37 2.56047 -0.00223 0.00000 -0.00101 -0.00101 2.55945 R38 2.53053 0.00016 0.00000 0.00008 0.00008 2.53061 R39 2.85597 0.00021 0.00000 0.00049 0.00049 2.85646 R40 2.65530 -0.00063 0.00000 0.00115 0.00115 2.65645 R41 2.55651 -0.00029 0.00000 -0.00038 -0.00038 2.55613 R42 2.60259 -0.00009 0.00000 -0.00174 -0.00174 2.60085 R43 2.80198 -0.00010 0.00000 0.00115 0.00115 2.80313 R44 2.87085 -0.00001 0.00000 0.00016 0.00016 2.87101 R45 2.60619 0.00089 0.00000 0.00064 0.00064 2.60683 R46 2.32790 -0.00019 0.00000 -0.00044 -0.00044 2.32747 R47 2.94182 -0.01154 0.00000 0.00156 0.00158 2.94340 R48 2.92821 0.00038 0.00000 0.00149 0.00149 2.92970 R49 2.65813 -0.00092 0.00000 -0.00449 -0.00449 2.65364 R50 2.93330 0.00901 0.00000 0.00111 0.00111 2.93441 R51 2.89942 0.00285 0.00000 -0.00436 -0.00434 2.89508 R52 2.65893 0.00092 0.00000 0.00175 0.00175 2.66068 R53 2.90106 -0.00395 0.00000 0.00100 0.00100 2.90206 R54 2.70045 0.00126 0.00000 0.00055 0.00055 2.70100 R55 2.94042 -0.00314 0.00000 -0.00099 -0.00100 2.93942 R56 2.65965 -0.00774 0.00000 -0.00398 -0.00398 2.65567 R57 2.87563 0.01150 0.00000 0.00843 0.00843 2.88406 R58 2.70478 0.00451 0.00000 0.00378 0.00376 2.70854 R59 2.87487 0.00012 0.00000 -0.00197 -0.00197 2.87289 R60 2.70428 0.00058 0.00000 0.00171 0.00171 2.70599 R61 2.71624 -0.00845 0.00000 0.00028 0.00028 2.71652 R62 2.68609 0.01238 0.00000 0.00776 0.00775 2.69384 R63 2.77419 0.00009 0.00000 -0.00032 -0.00032 2.77386 R64 2.69276 -0.00652 0.00000 -0.00110 -0.00111 2.69165 R65 2.73605 0.01049 0.00000 0.00280 0.00280 2.73885 R66 2.75820 0.00618 0.00000 -0.00313 -0.00313 2.75507 R67 3.03026 -0.00061 0.00000 0.00137 0.00137 3.03163 R68 1.83732 -0.00015 0.00000 0.00069 0.00069 1.83802 R69 3.03825 -0.00144 0.00000 0.00301 0.00301 3.04126 R70 1.83816 -0.00039 0.00000 0.00027 0.00027 1.83843 R71 3.01106 0.00049 0.00000 -0.00102 -0.00102 3.01004 R72 1.83711 -0.00017 0.00000 0.00067 0.00067 1.83777 R73 3.03717 -0.00025 0.00000 0.00074 0.00074 3.03791 R74 1.83679 -0.00035 0.00000 0.00040 0.00040 1.83719 R75 2.81092 0.00000 0.00000 -0.00042 -0.00042 2.81050 R76 2.78836 -0.00144 0.00000 0.00041 0.00041 2.78877 R77 2.79077 0.00002 0.00000 0.00114 0.00114 2.79191 R78 3.02589 0.00009 0.00000 0.00092 0.00092 3.02680 R79 3.01273 0.01513 0.00000 0.00319 0.00319 3.01592 R80 3.01047 0.01297 0.00000 -0.00160 -0.00160 3.00887 R81 3.07671 0.00834 0.00000 -0.00027 -0.00027 3.07643 R82 3.10262 0.01271 0.00000 -0.00246 -0.00246 3.10016 A1 2.02106 -0.00012 0.00000 -0.00001 -0.00002 2.02104 A2 2.01168 -0.00004 0.00000 0.00009 0.00008 2.01176 A3 2.25044 0.00015 0.00000 -0.00012 -0.00014 2.25030 A4 2.16181 0.00198 0.00000 -0.00071 -0.00073 2.16108 A5 2.13677 0.00281 0.00000 0.00322 0.00321 2.13997 A6 1.98445 -0.00476 0.00000 -0.00257 -0.00254 1.98192 A7 2.02899 0.00223 0.00000 0.00083 0.00080 2.02979 A8 1.93710 -0.00370 0.00000 -0.00250 -0.00252 1.93458 A9 2.31694 0.00146 0.00000 0.00144 0.00141 2.31834 A10 2.21490 -0.00017 0.00000 -0.00102 -0.00104 2.21386 A11 1.83361 -0.00143 0.00000 0.00141 0.00145 1.83506 A12 2.23448 0.00162 0.00000 -0.00032 -0.00034 2.23414 A13 2.06677 -0.00145 0.00000 -0.00064 -0.00065 2.06612 A14 2.13609 -0.00054 0.00000 0.00120 0.00120 2.13729 A15 2.08023 0.00200 0.00000 -0.00049 -0.00049 2.07975 A16 2.06217 0.00026 0.00000 0.00051 0.00051 2.06268 A17 2.06487 0.00002 0.00000 0.00038 0.00038 2.06525 A18 2.15598 -0.00028 0.00000 -0.00086 -0.00086 2.15512 A19 2.14457 0.00022 0.00000 0.00118 0.00118 2.14575 A20 2.00225 -0.00032 0.00000 -0.00020 -0.00020 2.00205 A21 2.13619 0.00011 0.00000 -0.00094 -0.00094 2.13525 A22 2.07409 0.00025 0.00000 0.00209 0.00208 2.07617 A23 2.04003 -0.00050 0.00000 -0.00176 -0.00177 2.03826 A24 2.16905 0.00025 0.00000 -0.00031 -0.00031 2.16874 A25 2.02538 -0.00005 0.00000 0.00101 0.00100 2.02638 A26 2.12141 -0.00028 0.00000 -0.00054 -0.00055 2.12086 A27 2.13630 0.00034 0.00000 -0.00039 -0.00040 2.13590 A28 2.01650 0.00030 0.00000 0.00016 0.00016 2.01666 A29 2.16158 -0.00029 0.00000 -0.00052 -0.00052 2.16106 A30 2.10483 -0.00002 0.00000 0.00029 0.00029 2.10512 A31 1.83033 0.00006 0.00000 0.00067 0.00067 1.83101 A32 1.92028 -0.00019 0.00000 -0.00151 -0.00151 1.91877 A33 1.92872 0.00009 0.00000 0.00122 0.00122 1.92994 A34 1.92058 0.00010 0.00000 0.00025 0.00025 1.92083 A35 1.94380 -0.00024 0.00000 -0.00186 -0.00186 1.94195 A36 1.91855 0.00017 0.00000 0.00116 0.00116 1.91971 A37 1.91403 0.00404 0.00000 0.00053 0.00054 1.91457 A38 1.95488 -0.00391 0.00000 -0.00278 -0.00278 1.95209 A39 1.93436 0.00192 0.00000 0.00067 0.00065 1.93501 A40 1.77741 0.01036 0.00000 0.00742 0.00740 1.78482 A41 1.98375 -0.01090 0.00000 -0.00115 -0.00113 1.98262 A42 1.89475 -0.00131 0.00000 -0.00446 -0.00446 1.89029 A43 1.90350 -0.00592 0.00000 -0.00176 -0.00175 1.90175 A44 1.90900 0.00192 0.00000 -0.00109 -0.00109 1.90791 A45 1.89162 -0.00164 0.00000 -0.00798 -0.00797 1.88365 A46 1.77528 -0.00325 0.00000 -0.00084 -0.00087 1.77441 A47 1.99095 0.00849 0.00000 0.00993 0.00993 2.00087 A48 1.98966 0.00002 0.00000 0.00195 0.00192 1.99158 A49 1.90511 0.00541 0.00000 0.00760 0.00760 1.91271 A50 1.91771 0.00272 0.00000 0.00472 0.00472 1.92243 A51 1.90720 -0.00116 0.00000 -0.00379 -0.00379 1.90341 A52 1.81398 -0.00485 0.00000 -0.00235 -0.00238 1.81160 A53 2.01730 -0.00331 0.00000 0.00057 0.00056 2.01786 A54 1.89956 0.00134 0.00000 -0.00639 -0.00638 1.89318 A55 1.93823 -0.00219 0.00000 0.00008 0.00009 1.93832 A56 1.93152 -0.00050 0.00000 0.00472 0.00472 1.93625 A57 1.95935 -0.00032 0.00000 -0.00333 -0.00333 1.95601 A58 1.79217 0.00169 0.00000 -0.00019 -0.00022 1.79195 A59 1.96509 0.00614 0.00000 0.00038 0.00038 1.96548 A60 1.86907 -0.00485 0.00000 -0.00119 -0.00118 1.86789 A61 1.88346 0.00182 0.00000 -0.00049 -0.00049 1.88298 A62 1.93335 -0.00918 0.00000 -0.00193 -0.00196 1.93139 A63 1.91958 -0.00251 0.00000 -0.00137 -0.00138 1.91820 A64 1.99520 -0.00862 0.00000 -0.00465 -0.00464 1.99056 A65 1.88021 -0.00562 0.00000 -0.00413 -0.00415 1.87606 A66 1.85080 0.02437 0.00000 0.01263 0.01265 1.86345 A67 1.89006 -0.00157 0.00000 0.00117 0.00118 1.89124 A68 1.92479 0.00247 0.00000 -0.00840 -0.00840 1.91639 A69 1.92339 0.00315 0.00000 0.00130 0.00129 1.92467 A70 1.99431 0.01466 0.00000 0.00608 0.00609 2.00040 A71 1.80465 -0.00107 0.00000 0.00077 0.00076 1.80541 A72 1.92293 -0.01776 0.00000 -0.00025 -0.00026 1.92266 A73 1.93565 0.00313 0.00000 -0.00165 -0.00166 1.93398 A74 1.86893 -0.00138 0.00000 -0.00120 -0.00120 1.86772 A75 1.96085 -0.00403 0.00000 -0.00689 -0.00687 1.95398 A76 2.01600 -0.01178 0.00000 -0.00243 -0.00242 2.01357 A77 1.80117 0.00355 0.00000 0.00475 0.00472 1.80589 A78 1.88244 0.01063 0.00000 0.00742 0.00742 1.88986 A79 1.88864 -0.00117 0.00000 -0.00247 -0.00247 1.88617 A80 1.92410 -0.00059 0.00000 0.00173 0.00173 1.92583 A81 1.91063 0.00066 0.00000 -0.00280 -0.00279 1.90784 A82 1.97042 0.00293 0.00000 0.00237 0.00238 1.97280 A83 1.87320 -0.00076 0.00000 -0.00035 -0.00039 1.87281 A84 1.89566 -0.00108 0.00000 0.00130 0.00131 1.89697 A85 1.91724 0.00251 0.00000 -0.00140 -0.00137 1.91587 A86 1.97026 -0.03262 0.00000 -0.01162 -0.01155 1.95871 A87 1.87465 -0.01624 0.00000 -0.01537 -0.01531 1.85934 A88 1.90977 0.01875 0.00000 0.00835 0.00824 1.91801 A89 1.91650 -0.00424 0.00000 0.00326 0.00305 1.91955 A90 1.87432 0.03204 0.00000 0.01704 0.01696 1.89128 A91 1.91275 0.00294 0.00000 0.00107 0.00107 1.91382 A92 1.90418 -0.02784 0.00000 0.00119 0.00119 1.90537 A93 1.86508 -0.01205 0.00000 -0.00101 -0.00102 1.86406 A94 1.94903 0.01508 0.00000 -0.00559 -0.00559 1.94344 A95 1.88929 -0.00548 0.00000 0.00046 0.00046 1.88975 A96 1.94152 0.02628 0.00000 0.00406 0.00406 1.94558 A97 1.93820 -0.00034 0.00000 0.00068 0.00068 1.93888 A98 2.06702 -0.00043 0.00000 0.00012 0.00010 2.06712 A99 1.82317 0.00587 0.00000 0.00271 0.00271 1.82588 A100 1.84631 0.00398 0.00000 0.00099 0.00093 1.84724 A101 2.21496 0.00029 0.00000 -0.00317 -0.00331 2.21165 A102 2.20440 -0.00394 0.00000 -0.00267 -0.00282 2.20159 A103 2.04586 0.00005 0.00000 0.00171 0.00171 2.04757 A104 2.11929 0.00049 0.00000 0.00517 0.00517 2.12447 A105 2.04575 -0.00044 0.00000 -0.00461 -0.00462 2.04114 A106 2.06348 0.00026 0.00000 -0.00241 -0.00244 2.06104 A107 2.05106 0.00005 0.00000 -0.00149 -0.00151 2.04955 A108 2.07914 -0.00113 0.00000 -0.00121 -0.00123 2.07791 A109 2.03997 0.00011 0.00000 -0.00159 -0.00164 2.03834 A110 2.01529 0.00010 0.00000 -0.00198 -0.00201 2.01328 A111 2.11850 -0.00031 0.00000 -0.00343 -0.00346 2.11504 A112 1.95114 -0.00002 0.00000 -0.00039 -0.00039 1.95075 A113 1.94565 0.00038 0.00000 0.00141 0.00141 1.94707 A114 1.99296 -0.00000 0.00000 -0.00018 -0.00018 1.99278 A115 1.91256 -0.00027 0.00000 -0.00073 -0.00073 1.91183 A116 1.92830 -0.00617 0.00000 0.00369 0.00362 1.93192 A117 1.88072 0.00569 0.00000 0.00285 0.00281 1.88353 A118 1.85141 -0.00029 0.00000 -0.00336 -0.00336 1.84805 A119 1.88354 0.00108 0.00000 0.00114 0.00114 1.88468 A120 1.91379 0.00228 0.00000 0.00298 0.00298 1.91676 A121 2.12353 -0.00072 0.00000 0.01213 0.01213 2.13566 A122 2.12367 0.08858 0.00000 0.03236 0.03236 2.15603 A123 2.11875 0.06712 0.00000 -0.00719 -0.00719 2.11156 A124 2.20832 0.11311 0.00000 0.01174 0.01174 2.22006 A125 1.79202 0.00039 0.00000 0.00339 0.00339 1.79540 A126 2.02482 0.00004 0.00000 -0.00222 -0.00221 2.02260 A127 1.77843 0.00032 0.00000 -0.00309 -0.00309 1.77535 A128 2.02602 -0.00069 0.00000 -0.00554 -0.00554 2.02048 A129 1.78786 0.00061 0.00000 0.00061 0.00061 1.78847 A130 2.01801 -0.00044 0.00000 0.00705 0.00705 2.02506 A131 2.00702 -0.00569 0.00000 -0.00420 -0.00423 2.00279 A132 1.79538 0.00177 0.00000 0.00515 0.00512 1.80051 A133 1.78873 0.01140 0.00000 0.00070 0.00070 1.78943 A134 2.03807 0.02911 0.00000 0.00936 0.00937 2.04744 A135 1.98021 0.02390 0.00000 0.00805 0.00807 1.98828 A136 1.82545 -0.06873 0.00000 -0.02158 -0.02157 1.80388 A137 2.03264 0.00192 0.00000 -0.00249 -0.00249 2.03015 A138 1.81064 -0.04779 0.00000 -0.00761 -0.00760 1.80303 A139 1.70723 -0.03050 0.00000 -0.00588 -0.00588 1.70135 A140 2.05220 0.01132 0.00000 0.00778 0.00775 2.05995 A141 2.00240 -0.00844 0.00000 0.00183 0.00179 2.00419 A142 1.81352 0.07058 0.00000 0.00415 0.00412 1.81764 D1 3.13938 0.00003 0.00000 0.00038 0.00037 3.13976 D2 -0.00704 -0.00053 0.00000 -0.00906 -0.00906 -0.01611 D3 -3.14147 0.00001 0.00000 -0.00261 -0.00261 3.13910 D4 0.00493 0.00056 0.00000 0.00679 0.00678 0.01172 D5 -3.10763 -0.00021 0.00000 0.00235 0.00234 -3.10528 D6 0.01517 0.00182 0.00000 -0.00113 -0.00113 0.01404 D7 3.11362 0.00045 0.00000 -0.00419 -0.00420 3.10942 D8 0.16320 -0.00097 0.00000 0.02223 0.02223 0.18543 D9 -0.00948 -0.00154 0.00000 -0.00072 -0.00073 -0.01021 D10 -2.95990 -0.00296 0.00000 0.02570 0.02570 -2.93420 D11 0.00693 0.00139 0.00000 0.01224 0.01223 0.01916 D12 -3.11487 0.00060 0.00000 0.00888 0.00887 -3.10600 D13 3.13168 0.00124 0.00000 0.00027 0.00028 3.13196 D14 0.00988 0.00046 0.00000 -0.00309 -0.00309 0.00679 D15 -0.00891 -0.00127 0.00000 -0.01404 -0.01404 -0.02294 D16 -3.13599 -0.00181 0.00000 -0.02060 -0.02061 3.12658 D17 -3.12909 -0.00102 0.00000 0.00124 0.00125 -3.12783 D18 0.02701 -0.00156 0.00000 -0.00533 -0.00532 0.02169 D19 -0.01533 -0.00141 0.00000 0.00263 0.00262 -0.01270 D20 3.10570 -0.00160 0.00000 -0.01201 -0.01202 3.09368 D21 0.00063 -0.00051 0.00000 -0.00118 -0.00118 -0.00054 D22 3.11796 0.00042 0.00000 0.00296 0.00296 3.12092 D23 -0.00067 0.00057 0.00000 0.00225 0.00226 0.00159 D24 2.95126 0.00258 0.00000 -0.02403 -0.02405 2.92721 D25 -3.12217 -0.00020 0.00000 -0.00115 -0.00115 -3.12332 D26 -0.17024 0.00181 0.00000 -0.02744 -0.02746 -0.19770 D27 0.00382 0.00041 0.00000 0.00585 0.00585 0.00966 D28 3.13138 0.00092 0.00000 0.01221 0.01221 -3.13960 D29 -2.95236 0.00021 0.00000 0.00307 0.00307 -2.94930 D30 -0.25997 -0.00166 0.00000 -0.00961 -0.00960 -0.26957 D31 0.20384 -0.00030 0.00000 -0.00354 -0.00355 0.20029 D32 2.89623 -0.00218 0.00000 -0.01622 -0.01622 2.88002 D33 -0.00327 0.00013 0.00000 0.00177 0.00176 -0.00151 D34 -3.12368 0.00005 0.00000 -0.00063 -0.00063 -3.12432 D35 3.11881 0.00019 0.00000 0.00374 0.00374 3.12255 D36 -0.00160 0.00012 0.00000 0.00134 0.00134 -0.00027 D37 -0.89682 0.00008 0.00000 0.00229 0.00229 -0.89452 D38 1.11150 0.00011 0.00000 0.00239 0.00238 1.11388 D39 -3.02470 -0.00002 0.00000 0.00100 0.00099 -3.02371 D40 2.26431 0.00001 0.00000 0.00032 0.00032 2.26463 D41 -2.01055 0.00004 0.00000 0.00041 0.00041 -2.01015 D42 0.13643 -0.00009 0.00000 -0.00098 -0.00098 0.13545 D43 3.00755 -0.00005 0.00000 -0.00190 -0.00189 3.00565 D44 0.27639 -0.00023 0.00000 -0.00695 -0.00697 0.26943 D45 -0.15363 0.00003 0.00000 0.00034 0.00034 -0.15329 D46 -2.88478 -0.00015 0.00000 -0.00472 -0.00474 -2.88952 D47 -0.00517 -0.00001 0.00000 -0.00080 -0.00080 -0.00598 D48 3.12139 0.00015 0.00000 0.00432 0.00431 3.12570 D49 -3.14011 0.00002 0.00000 -0.00203 -0.00204 3.14104 D50 -0.01355 0.00019 0.00000 0.00308 0.00308 -0.01046 D51 -2.97320 -0.00013 0.00000 -0.00381 -0.00381 -2.97701 D52 -0.22450 0.00026 0.00000 0.00329 0.00328 -0.22122 D53 0.16185 -0.00016 0.00000 -0.00259 -0.00259 0.15926 D54 2.91056 0.00023 0.00000 0.00452 0.00450 2.91506 D55 3.13011 0.00024 0.00000 0.00792 0.00792 3.13803 D56 0.01359 0.00049 0.00000 0.01107 0.01107 0.02467 D57 0.00369 0.00008 0.00000 0.00276 0.00276 0.00645 D58 -3.11283 0.00033 0.00000 0.00591 0.00591 -3.10692 D59 -2.25152 0.00001 0.00000 -0.00089 -0.00089 -2.25241 D60 2.00461 0.00002 0.00000 -0.00135 -0.00135 2.00326 D61 -0.12867 -0.00005 0.00000 -0.00121 -0.00121 -0.12987 D62 0.87408 0.00018 0.00000 0.00456 0.00456 0.87864 D63 -1.15298 0.00019 0.00000 0.00411 0.00410 -1.14888 D64 2.99693 0.00011 0.00000 0.00425 0.00424 3.00118 D65 2.97478 0.00012 0.00000 -0.00211 -0.00210 2.97268 D66 0.33412 0.00029 0.00000 0.01318 0.01317 0.34729 D67 -0.19100 -0.00012 0.00000 -0.00516 -0.00516 -0.19616 D68 -2.83166 0.00005 0.00000 0.01012 0.01011 -2.82155 D69 -0.48047 -0.00133 0.00000 0.00782 0.00781 -0.47266 D70 -2.52590 -0.00443 0.00000 0.00011 0.00011 -2.52579 D71 1.67715 -0.00094 0.00000 0.00932 0.00932 1.68648 D72 1.59266 0.00136 0.00000 0.00874 0.00874 1.60140 D73 -0.45277 -0.00174 0.00000 0.00104 0.00104 -0.45173 D74 -2.53290 0.00175 0.00000 0.01025 0.01026 -2.52265 D75 -2.65641 0.00103 0.00000 0.00736 0.00736 -2.64905 D76 1.58135 -0.00208 0.00000 -0.00034 -0.00034 1.58101 D77 -0.49878 0.00142 0.00000 0.00887 0.00887 -0.48991 D78 -2.03530 0.00227 0.00000 0.00845 0.00844 -2.02687 D79 0.12397 -0.01420 0.00000 0.00237 0.00236 0.12633 D80 2.17595 0.00730 0.00000 0.01258 0.01258 2.18853 D81 2.20406 -0.00653 0.00000 0.00489 0.00489 2.20895 D82 -1.91986 -0.02299 0.00000 -0.00119 -0.00119 -1.92105 D83 0.13213 -0.00150 0.00000 0.00902 0.00903 0.14116 D84 0.10629 0.00121 0.00000 0.00436 0.00437 0.11066 D85 2.26556 -0.01526 0.00000 -0.00172 -0.00171 2.26385 D86 -1.96564 0.00624 0.00000 0.00849 0.00851 -1.95713 D87 -0.79247 -0.00139 0.00000 -0.00888 -0.00888 -0.80135 D88 1.37249 -0.00275 0.00000 -0.00851 -0.00850 1.36399 D89 -2.94643 0.00314 0.00000 -0.00281 -0.00282 -2.94925 D90 0.50141 0.00101 0.00000 0.01774 0.01773 0.51915 D91 -1.56354 0.00166 0.00000 0.01230 0.01230 -1.55124 D92 2.71551 0.00367 0.00000 0.01363 0.01363 2.72914 D93 2.51689 -0.00072 0.00000 0.01540 0.01540 2.53229 D94 0.45194 -0.00006 0.00000 0.00996 0.00996 0.46191 D95 -1.55219 0.00195 0.00000 0.01130 0.01130 -1.54090 D96 -1.61600 0.00172 0.00000 0.02258 0.02258 -1.59342 D97 2.60223 0.00237 0.00000 0.01714 0.01715 2.61938 D98 0.59810 0.00439 0.00000 0.01848 0.01848 0.61658 D99 -2.93252 -0.00093 0.00000 -0.00147 -0.00148 -2.93400 D100 -0.77997 0.01123 0.00000 -0.00727 -0.00727 -0.78724 D101 1.31015 -0.00331 0.00000 -0.00384 -0.00383 1.30632 D102 1.33923 0.00658 0.00000 0.00136 0.00135 1.34058 D103 -2.79140 0.01875 0.00000 -0.00444 -0.00445 -2.79585 D104 -0.70128 0.00420 0.00000 -0.00101 -0.00100 -0.70229 D105 -0.81193 -0.00162 0.00000 -0.01125 -0.01125 -0.82318 D106 1.34062 0.01055 0.00000 -0.01705 -0.01705 1.32358 D107 -2.85244 -0.00400 0.00000 -0.01361 -0.01361 -2.86605 D108 2.44225 0.00201 0.00000 0.01434 0.01435 2.45660 D109 -1.71695 -0.00112 0.00000 0.01287 0.01286 -1.70410 D110 0.31207 0.00073 0.00000 0.02028 0.02029 0.33236 D111 2.76839 -0.00068 0.00000 -0.01570 -0.01569 2.75270 D112 0.63824 0.00748 0.00000 -0.01095 -0.01095 0.62729 D113 -1.41153 -0.00181 0.00000 -0.02189 -0.02190 -1.43343 D114 -1.47815 0.00427 0.00000 -0.00597 -0.00596 -1.48411 D115 2.67488 0.01243 0.00000 -0.00122 -0.00122 2.67366 D116 0.62511 0.00314 0.00000 -0.01216 -0.01217 0.61295 D117 0.68067 -0.00171 0.00000 -0.01000 -0.00999 0.67069 D118 -1.44948 0.00644 0.00000 -0.00525 -0.00525 -1.45473 D119 2.78394 -0.00285 0.00000 -0.01620 -0.01619 2.76775 D120 1.07911 0.00191 0.00000 0.01464 0.01463 1.09374 D121 -1.07742 -0.00193 0.00000 0.00716 0.00716 -1.07026 D122 -3.10983 0.00533 0.00000 0.01429 0.01430 -3.09553 D123 2.09122 -0.00022 0.00000 -0.01225 -0.01225 2.07898 D124 -0.04332 -0.00057 0.00000 -0.01425 -0.01425 -0.05757 D125 -2.13162 -0.00048 0.00000 -0.01704 -0.01704 -2.14866 D126 -2.12229 -0.00207 0.00000 -0.01008 -0.01008 -2.13237 D127 2.02635 -0.00242 0.00000 -0.01208 -0.01208 2.01427 D128 -0.06195 -0.00233 0.00000 -0.01487 -0.01487 -0.07682 D129 -0.04953 0.00360 0.00000 -0.01025 -0.01025 -0.05978 D130 -2.18407 0.00325 0.00000 -0.01225 -0.01225 -2.19632 D131 2.01081 0.00335 0.00000 -0.01505 -0.01504 1.99577 D132 1.33796 0.00041 0.00000 -0.00620 -0.00620 1.33175 D133 -0.86483 -0.00135 0.00000 -0.00390 -0.00392 -0.86874 D134 -2.82189 -0.00366 0.00000 -0.00318 -0.00317 -2.82505 D135 0.98699 -0.00506 0.00000 -0.00312 -0.00313 0.98386 D136 3.12782 -0.01068 0.00000 -0.00685 -0.00691 3.12091 D137 -1.07598 0.01319 0.00000 0.01154 0.01160 -1.06438 D138 -1.14525 0.00594 0.00000 0.00241 0.00239 -1.14286 D139 0.99557 0.00032 0.00000 -0.00132 -0.00139 0.99418 D140 3.07496 0.02419 0.00000 0.01707 0.01712 3.09208 D141 3.06919 0.00149 0.00000 0.00172 0.00173 3.07092 D142 -1.07317 -0.00413 0.00000 -0.00201 -0.00205 -1.07522 D143 1.00622 0.01973 0.00000 0.01638 0.01646 1.02267 D144 -1.77369 0.00525 0.00000 -0.01348 -0.01347 -1.78716 D145 0.27496 0.00282 0.00000 -0.01720 -0.01718 0.25778 D146 2.41828 0.00332 0.00000 -0.01782 -0.01781 2.40046 D147 -2.40067 0.00625 0.00000 0.00855 0.00854 -2.39214 D148 1.76549 0.01162 0.00000 0.01001 0.01000 1.77549 D149 -0.34744 -0.01017 0.00000 0.01046 0.01045 -0.33699 D150 1.74883 -0.00415 0.00000 0.00906 0.00906 1.75789 D151 -0.36820 0.00121 0.00000 0.01052 0.01052 -0.35767 D152 -2.48112 -0.02057 0.00000 0.01097 0.01098 -2.47015 D153 -0.27361 0.00007 0.00000 0.00444 0.00444 -0.26917 D154 -2.39063 0.00543 0.00000 0.00590 0.00590 -2.38473 D155 1.77962 -0.01635 0.00000 0.00636 0.00636 1.78599 D156 -1.32204 -0.00094 0.00000 -0.01033 -0.01034 -1.33238 D157 0.69486 -0.00192 0.00000 -0.00801 -0.00802 0.68684 D158 2.83325 0.00564 0.00000 -0.00049 -0.00049 2.83276 D159 -3.00805 0.00440 0.00000 -0.01052 -0.01050 -3.01855 D160 0.36242 0.00175 0.00000 0.02075 0.02073 0.38315 D161 -0.84261 -0.00076 0.00000 -0.01531 -0.01528 -0.85789 D162 2.52787 -0.00341 0.00000 0.01597 0.01595 2.54382 D163 1.16111 0.00406 0.00000 -0.00577 -0.00576 1.15535 D164 -1.75161 0.00142 0.00000 0.02550 0.02547 -1.72614 D165 1.52006 -0.00096 0.00000 0.01384 0.01386 1.53392 D166 -0.56591 -0.00482 0.00000 0.01640 0.01645 -0.54945 D167 -2.70746 0.00176 0.00000 0.01307 0.01306 -2.69439 D168 1.69604 0.00001 0.00000 0.00748 0.00748 1.70352 D169 -1.03514 -0.00028 0.00000 0.00101 0.00101 -1.03412 D170 -2.47261 0.00009 0.00000 0.00717 0.00718 -2.46543 D171 1.07940 -0.00020 0.00000 0.00070 0.00072 1.08012 D172 -0.39730 0.00022 0.00000 0.00906 0.00905 -0.38825 D173 -3.12848 -0.00007 0.00000 0.00259 0.00258 -3.12589 D174 1.65145 0.00116 0.00000 0.01055 0.01055 1.66201 D175 -0.39456 0.00263 0.00000 0.01518 0.01518 -0.37938 D176 -2.53002 0.00018 0.00000 0.01177 0.01177 -2.51825 D177 2.21785 -0.02540 0.00000 0.04424 0.04427 2.26212 D178 0.13362 -0.01645 0.00000 0.05316 0.05319 0.18681 D179 -1.94144 -0.05531 0.00000 0.03137 0.03132 -1.91013 D180 -2.04357 0.02823 0.00000 0.02817 0.02817 -2.01541 D181 0.01524 0.02241 0.00000 0.02913 0.02912 0.04436 D182 2.16282 0.05456 0.00000 0.02506 0.02506 2.18788 D183 2.94259 -0.00063 0.00000 -0.00471 -0.00471 2.93788 D184 0.71422 -0.00007 0.00000 0.00124 0.00124 0.71546 D185 -1.49332 0.00022 0.00000 -0.00401 -0.00402 -1.49734 D186 -1.65821 0.00025 0.00000 0.00290 0.00290 -1.65531 D187 0.56940 0.00016 0.00000 -0.00095 -0.00094 0.56846 D188 2.78496 -0.00038 0.00000 0.00503 0.00502 2.78999 D189 3.13989 0.00013 0.00000 0.00128 0.00128 3.14117 D190 0.90506 -0.03486 0.00000 -0.01194 -0.01194 0.89312 D191 -0.98645 0.03465 0.00000 0.00937 0.00937 -0.97707 D192 0.12323 0.00164 0.00000 0.00304 0.00304 0.12628 D193 -2.16066 0.02650 0.00000 0.00106 0.00107 -2.15959 D194 2.26447 -0.02843 0.00000 0.00007 0.00006 2.26453 D195 -3.13592 0.00065 0.00000 0.00161 0.00161 -3.13431 D196 -1.28540 0.00132 0.00000 0.00449 0.00449 -1.28092 D197 0.93530 0.00063 0.00000 0.00238 0.00239 0.93769 D198 2.62423 0.00475 0.00000 -0.02603 -0.02600 2.59823 D199 0.40905 -0.00861 0.00000 -0.03091 -0.03095 0.37810 D200 -1.79536 -0.00411 0.00000 -0.03037 -0.03036 -1.82573 D201 2.39252 -0.01149 0.00000 0.00002 0.00002 2.39254 D202 0.12031 0.01984 0.00000 0.00427 0.00431 0.12461 D203 -2.11361 -0.03747 0.00000 -0.00735 -0.00738 -2.12099 D204 -2.26893 0.00954 0.00000 0.01300 0.01301 -2.25593 D205 -0.09426 0.02388 0.00000 0.01288 0.01289 -0.08137 D206 2.14573 0.02516 0.00000 0.01393 0.01391 2.15965 D207 2.92451 0.03858 0.00000 0.02829 0.02828 2.95280 D208 -1.19540 0.01712 0.00000 0.02236 0.02235 -1.17305 D209 1.06887 0.08277 0.00000 0.03716 0.03717 1.10604 Item Value Threshold Converged? Maximum Force 0.113115 0.002500 NO RMS Force 0.013386 0.001667 NO Maximum Displacement 0.841931 0.010000 NO RMS Displacement 0.206902 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.262064 -4.585958 4.054232 2 1 0 1.600101 -0.884838 -1.175602 3 1 0 -8.579756 1.540195 -0.988041 4 1 0 -6.221705 1.982342 -0.540667 5 1 0 -5.354252 -2.093749 -0.175337 6 1 0 -9.321716 -0.829538 -0.388385 7 1 0 -8.808726 -0.847619 -2.064722 8 1 0 5.259199 1.262858 -1.146060 9 1 0 -2.721259 0.843316 -2.268915 10 1 0 3.793765 -0.552337 -1.393574 11 1 0 -3.573125 -1.195806 -1.426957 12 1 0 4.905630 1.515902 1.708975 13 1 0 -2.056819 1.630923 0.600248 14 1 0 4.342179 -1.530604 1.452725 15 1 0 -4.288999 -0.038011 1.138620 16 1 0 4.174672 3.334178 0.128778 17 1 0 2.919648 2.238822 -0.521192 18 1 0 -3.290225 3.603181 -1.230076 19 1 0 -1.652649 3.098988 -1.735166 20 1 0 -1.781858 -4.844853 2.148743 21 1 0 -1.779848 -3.767299 0.791819 22 1 0 -9.113388 -4.528260 -0.887695 23 1 0 -9.578434 -2.932026 -1.328095 24 1 0 7.079371 0.251188 -0.426965 25 1 0 -0.488825 0.721023 -0.641217 26 1 0 -1.586391 -1.508252 -0.003824 27 6 0 1.841822 -4.124263 3.163176 28 6 0 1.512868 -1.596247 -0.368005 29 6 0 0.745887 -3.044946 0.996623 30 6 0 2.031292 -2.748896 1.449683 31 6 0 0.004585 -3.960259 1.773521 32 6 0 -7.892444 0.705793 -0.878336 33 6 0 -6.604041 0.975784 -0.632515 34 6 0 -6.085322 -1.334903 -0.438213 35 6 0 -7.361745 -1.711333 -0.680486 36 6 0 -7.646564 -3.162776 -0.568602 37 6 0 -8.435862 -0.696248 -1.032729 38 6 0 5.211039 0.643335 -0.239098 39 6 0 -2.326313 0.612133 -1.270906 40 6 0 4.486993 -0.698420 -0.557699 41 6 0 -3.169143 -0.533486 -0.647640 42 6 0 4.287500 1.268181 0.838011 43 6 0 -2.634440 1.774883 -0.322159 44 6 0 3.707007 -1.008065 0.728432 45 6 0 -4.311489 0.237071 0.074014 46 6 0 3.515072 2.494431 0.359597 47 6 0 -2.351339 3.153423 -0.897222 48 7 0 2.637381 -3.255535 2.526608 49 7 0 0.588546 -4.495456 2.862995 50 7 0 0.446496 -2.319629 -0.147549 51 7 0 2.523781 -1.805625 0.554258 52 7 0 -5.636765 -0.034994 -0.495415 53 7 0 -1.261623 -4.323043 1.458056 54 7 0 -8.952537 -3.533353 -0.813678 55 8 0 7.031824 -3.256030 -1.954435 56 8 0 5.361616 -1.994257 -3.344456 57 8 0 0.677793 2.598207 2.933629 58 8 0 -0.696268 6.286790 0.397160 59 8 0 -6.805017 -4.003984 -0.250619 60 8 0 7.288846 -0.656703 -2.169911 61 8 0 0.491061 1.773431 0.490635 62 8 0 0.204060 4.695886 -1.482104 63 8 0 3.313378 0.279693 1.196237 64 8 0 -4.034316 1.627849 -0.059081 65 8 0 6.488261 0.474003 0.319418 66 8 0 -0.954075 0.326162 -1.403464 67 8 0 -2.466461 -1.246162 0.338895 68 8 0 5.340645 -1.807510 -0.847732 69 8 0 2.647050 2.934866 1.433438 70 8 0 -1.789683 4.046428 0.109063 71 8 0 0.548095 4.304943 1.094450 72 15 0 6.352170 -1.809143 -2.089629 73 15 0 1.058140 2.789157 1.398693 74 15 0 -0.409626 4.799747 -0.142193 75 1 0 7.791150 -3.242537 -1.346765 76 1 0 5.778428 -1.705197 -4.174611 77 1 0 1.056063 3.271689 3.524483 78 1 0 -0.518165 6.929282 -0.310410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0693905 0.0321042 0.0250924 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7544.4840738882 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.62934794 A.U. after 13 cycles Convg = 0.3341D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.062186946 RMS 0.005881517 Step number 39 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.00D-02 RLast= 1.94D-01 DXMaxT set to 1.23D-01 Eigenvalues --- -0.13081 0.00008 0.00361 0.00436 0.00464 Eigenvalues --- 0.00645 0.00732 0.00863 0.01026 0.01336 Eigenvalues --- 0.01489 0.01525 0.01825 0.01851 0.01948 Eigenvalues --- 0.01977 0.01994 0.02131 0.02190 0.02226 Eigenvalues --- 0.02283 0.02301 0.02325 0.02356 0.02429 Eigenvalues --- 0.02506 0.02568 0.02611 0.02717 0.02775 Eigenvalues --- 0.02855 0.02887 0.03003 0.03185 0.03205 Eigenvalues --- 0.03387 0.03424 0.03667 0.03786 0.03902 Eigenvalues --- 0.04058 0.04155 0.04276 0.04367 0.04563 Eigenvalues --- 0.04748 0.04852 0.04916 0.05087 0.05106 Eigenvalues --- 0.05156 0.05185 0.05287 0.05487 0.05491 Eigenvalues --- 0.05507 0.05521 0.05543 0.05595 0.05703 Eigenvalues --- 0.05739 0.05861 0.05979 0.06017 0.06092 Eigenvalues --- 0.06216 0.06377 0.06819 0.07113 0.07170 Eigenvalues --- 0.07653 0.07965 0.08160 0.08431 0.08564 Eigenvalues --- 0.09930 0.10253 0.10460 0.10905 0.11091 Eigenvalues --- 0.11701 0.12106 0.12401 0.13162 0.13764 Eigenvalues --- 0.14180 0.14262 0.14404 0.14489 0.14993 Eigenvalues --- 0.15047 0.15356 0.15544 0.15726 0.15921 Eigenvalues --- 0.15947 0.15988 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16021 0.16058 Eigenvalues --- 0.16131 0.16275 0.16484 0.16696 0.17092 Eigenvalues --- 0.17722 0.18000 0.18447 0.19064 0.19213 Eigenvalues --- 0.19577 0.19939 0.20245 0.20519 0.21211 Eigenvalues --- 0.21484 0.21690 0.21862 0.21989 0.22564 Eigenvalues --- 0.22659 0.22830 0.23107 0.23311 0.23437 Eigenvalues --- 0.23544 0.23910 0.24350 0.24538 0.24903 Eigenvalues --- 0.24971 0.24980 0.25019 0.25122 0.25411 Eigenvalues --- 0.25579 0.25899 0.26071 0.27138 0.27549 Eigenvalues --- 0.28109 0.28446 0.28792 0.28958 0.29290 Eigenvalues --- 0.33797 0.33930 0.34057 0.34099 0.34101 Eigenvalues --- 0.34222 0.34246 0.34276 0.34312 0.34347 Eigenvalues --- 0.34375 0.34441 0.34484 0.34550 0.34618 Eigenvalues --- 0.36869 0.37120 0.37717 0.38236 0.38965 Eigenvalues --- 0.39789 0.40159 0.40221 0.40799 0.41624 Eigenvalues --- 0.42698 0.43165 0.43905 0.44555 0.44666 Eigenvalues --- 0.48398 0.48540 0.48725 0.49411 0.49988 Eigenvalues --- 0.50195 0.50533 0.50612 0.50955 0.51362 Eigenvalues --- 0.51738 0.51947 0.53088 0.53343 0.54261 Eigenvalues --- 0.55317 0.55530 0.55900 0.56410 0.57354 Eigenvalues --- 0.58298 0.60836 0.61052 0.61128 0.61833 Eigenvalues --- 0.62216 0.64454 0.64889 0.71395 0.76650 Eigenvalues --- 0.76797 0.76817 0.77818 0.85801 0.90553 Eigenvalues --- 0.92761 0.94267 0.94834 0.95724 0.98647 Eigenvalues --- 0.99176 0.99389 0.99715 1.00414 1.00983 Eigenvalues --- 1.40677 1.66974 7.708081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.130806 Eigenvector: 1 R1 0.00703 R2 -0.00220 R3 0.00856 R4 0.01101 R5 -0.00144 R6 -0.00162 R7 0.00044 R8 -0.00993 R9 0.01076 R10 0.00010 R11 -0.00849 R12 0.00436 R13 -0.00554 R14 -0.00202 R15 -0.00321 R16 0.00255 R17 -0.00034 R18 0.00179 R19 0.00038 R20 0.00514 R21 0.00454 R22 0.00857 R23 0.00963 R24 -0.00264 R25 0.00891 R26 -0.00087 R27 0.00015 R28 0.00008 R29 -0.01081 R30 0.00343 R31 0.00070 R32 0.00185 R33 0.00877 R34 -0.00594 R35 0.00888 R36 -0.00013 R37 0.00389 R38 -0.00239 R39 -0.00180 R40 0.00115 R41 0.00756 R42 0.00420 R43 -0.00253 R44 -0.00118 R45 0.00329 R46 0.00276 R47 -0.02425 R48 -0.00881 R49 0.02199 R50 0.01670 R51 0.01392 R52 0.02585 R53 -0.01317 R54 -0.00309 R55 0.00544 R56 -0.02228 R57 0.00412 R58 0.00255 R59 0.02918 R60 0.00491 R61 -0.01194 R62 0.00589 R63 0.00957 R64 -0.00588 R65 0.00223 R66 -0.01204 R67 0.00300 R68 0.00236 R69 0.00232 R70 0.00734 R71 -0.00562 R72 0.00226 R73 -0.00039 R74 0.00527 R75 -0.00056 R76 -0.00415 R77 0.00053 R78 -0.01081 R79 -0.01252 R80 0.00636 R81 -0.01650 R82 -0.01866 A1 0.00033 A2 0.00143 A3 -0.00106 A4 0.00743 A5 -0.02022 A6 0.01411 A7 -0.00950 A8 0.00361 A9 0.00769 A10 0.01175 A11 -0.00078 A12 -0.01137 A13 0.00256 A14 0.00328 A15 -0.00601 A16 -0.00331 A17 -0.00444 A18 0.00764 A19 -0.00116 A20 -0.00678 A21 0.00780 A22 -0.02282 A23 0.01796 A24 0.00473 A25 -0.00790 A26 0.00559 A27 0.00217 A28 -0.00860 A29 0.00967 A30 -0.00080 A31 -0.00339 A32 0.00816 A33 0.00023 A34 -0.00389 A35 0.00902 A36 -0.00960 A37 0.00846 A38 0.01559 A39 -0.00660 A40 -0.00082 A41 -0.02559 A42 0.01009 A43 -0.01484 A44 -0.02415 A45 0.04985 A46 0.02024 A47 -0.01640 A48 -0.01931 A49 -0.02564 A50 -0.02649 A51 -0.00579 A52 0.01279 A53 0.04217 A54 0.00106 A55 0.00053 A56 0.00934 A57 -0.00066 A58 0.01325 A59 -0.01507 A60 -0.00604 A61 -0.00829 A62 -0.02655 A63 0.01717 A64 0.02979 A65 0.01327 A66 -0.02368 A67 0.03112 A68 0.02705 A69 -0.00286 A70 -0.01062 A71 -0.01576 A72 -0.03088 A73 0.01725 A74 0.01143 A75 -0.02877 A76 -0.06831 A77 0.00798 A78 0.05958 A79 0.02277 A80 -0.00617 A81 0.00275 A82 0.02994 A83 -0.01925 A84 -0.03065 A85 -0.00114 A86 0.00682 A87 -0.01667 A88 0.01497 A89 0.02289 A90 -0.02752 A91 -0.00150 A92 -0.03366 A93 0.02226 A94 0.05958 A95 -0.01165 A96 -0.03615 A97 -0.00432 A98 0.00155 A99 -0.00869 A100 -0.00904 A101 0.01290 A102 -0.00077 A103 -0.01321 A104 -0.03168 A105 0.05098 A106 0.00756 A107 0.00663 A108 0.00769 A109 -0.01251 A110 -0.01146 A111 -0.00906 A112 -0.00645 A113 -0.00809 A114 0.00325 A115 0.01016 A116 -0.02123 A117 0.03620 A118 -0.00191 A119 0.00609 A120 -0.04332 A121 0.00861 A122 0.08864 A123 0.05224 A124 -0.09923 A125 -0.02027 A126 0.00607 A127 0.01369 A128 0.01820 A129 -0.01034 A130 -0.01033 A131 0.01912 A132 -0.01787 A133 0.00112 A134 0.00185 A135 -0.04272 A136 0.04210 A137 0.00572 A138 0.03733 A139 0.03286 A140 -0.01850 A141 0.01688 A142 -0.07044 D1 -0.02377 D2 0.03837 D3 0.02595 D4 -0.03592 D5 -0.02014 D6 0.04536 D7 0.05061 D8 0.03668 D9 -0.01438 D10 -0.02831 D11 -0.02755 D12 -0.00258 D13 0.02716 D14 0.05213 D15 0.03011 D16 0.05477 D17 -0.03943 D18 -0.01476 D19 -0.06009 D20 0.00639 D21 -0.00440 D22 -0.03482 D23 -0.02337 D24 -0.00732 D25 0.00170 D26 0.01775 D27 -0.00262 D28 -0.02642 D29 -0.03659 D30 0.01542 D31 -0.01177 D32 0.04024 D33 -0.00337 D34 0.00673 D35 -0.01098 D36 -0.00088 D37 -0.01953 D38 -0.02118 D39 -0.01888 D40 -0.01192 D41 -0.01357 D42 -0.01127 D43 0.02114 D44 -0.00760 D45 0.01186 D46 -0.01688 D47 -0.01759 D48 -0.03277 D49 0.00943 D50 -0.00575 D51 0.01788 D52 0.02660 D53 -0.00872 D54 0.00000 D55 -0.00305 D56 -0.01385 D57 0.01226 D58 0.00146 D59 0.01061 D60 0.00915 D61 0.01462 D62 -0.00559 D63 -0.00705 D64 -0.00158 D65 -0.03479 D66 0.03644 D67 -0.02418 D68 0.04706 D69 -0.02155 D70 0.01423 D71 -0.01863 D72 -0.00026 D73 0.03553 D74 0.00267 D75 -0.00058 D76 0.03521 D77 0.00235 D78 -0.00130 D79 -0.02145 D80 -0.02425 D81 -0.01777 D82 -0.03792 D83 -0.04072 D84 0.00742 D85 -0.01273 D86 -0.01554 D87 0.05975 D88 0.04648 D89 0.03777 D90 -0.02301 D91 -0.04161 D92 -0.03537 D93 -0.04636 D94 -0.06496 D95 -0.05872 D96 -0.06528 D97 -0.08388 D98 -0.07764 D99 0.04770 D100 0.09920 D101 0.04513 D102 0.06414 D103 0.11565 D104 0.06158 D105 0.08114 D106 0.13265 D107 0.07858 D108 0.19249 D109 0.19935 D110 0.19984 D111 0.03992 D112 0.06162 D113 0.01918 D114 0.00469 D115 0.02639 D116 -0.01606 D117 0.06192 D118 0.08362 D119 0.04117 D120 0.00768 D121 0.01536 D122 -0.02710 D123 0.04588 D124 0.01787 D125 0.05078 D126 0.05826 D127 0.03025 D128 0.06315 D129 0.04495 D130 0.01694 D131 0.04984 D132 -0.04997 D133 -0.03800 D134 -0.04282 D135 -0.08417 D136 -0.07024 D137 -0.05029 D138 -0.07462 D139 -0.06069 D140 -0.04074 D141 -0.09265 D142 -0.07871 D143 -0.05877 D144 0.01981 D145 0.02675 D146 0.05616 D147 -0.11716 D148 -0.13113 D149 -0.13256 D150 -0.17116 D151 -0.18514 D152 -0.18657 D153 -0.12310 D154 -0.13708 D155 -0.13851 D156 -0.03639 D157 -0.01000 D158 -0.04809 D159 0.09733 D160 0.08110 D161 0.08182 D162 0.06559 D163 0.09209 D164 0.07586 D165 0.00985 D166 -0.00099 D167 0.04452 D168 -0.04741 D169 -0.06205 D170 -0.00189 D171 -0.01653 D172 -0.02801 D173 -0.04264 D174 -0.02166 D175 -0.03945 D176 -0.04610 D177 0.10083 D178 0.09949 D179 0.08450 D180 0.08555 D181 0.08967 D182 0.13308 D183 -0.01151 D184 -0.02310 D185 -0.02414 D186 0.00612 D187 0.01004 D188 0.00051 D189 0.02420 D190 0.02292 D191 -0.01708 D192 0.07914 D193 0.06756 D194 0.12429 D195 -0.13661 D196 -0.15705 D197 -0.14837 D198 -0.10272 D199 -0.11443 D200 -0.09395 D201 -0.16814 D202 -0.19528 D203 -0.14213 D204 -0.06430 D205 -0.06448 D206 -0.05833 D207 0.00995 D208 0.04576 D209 -0.02450 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.68158 0.31842 Cosine: 0.998 > 0.970 Length: 0.997 GDIIS step was calculated using 2 of the last 39 vectors. Maximum step size ( 0.123) exceeded in Quadratic search. -- Step size scaled by 0.228 Iteration 1 RMS(Cart)= 0.04655373 RMS(Int)= 0.00026790 Iteration 2 RMS(Cart)= 0.00073609 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000600 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05602 0.00004 0.00005 0.00007 0.00012 2.05615 R2 2.04049 0.00041 -0.00001 0.00028 0.00027 2.04076 R3 2.05334 -0.00032 0.00002 0.00016 0.00018 2.05353 R4 2.04211 0.00020 0.00007 0.00012 0.00019 2.04230 R5 2.05226 -0.00060 -0.00009 0.00011 0.00002 2.05228 R6 2.08529 -0.00014 0.00000 -0.00015 -0.00014 2.08514 R7 2.09321 -0.00006 -0.00000 0.00009 0.00009 2.09329 R8 2.07759 0.00006 -0.00009 0.00005 -0.00005 2.07754 R9 2.07479 0.00034 0.00009 0.00030 0.00039 2.07518 R10 2.07060 -0.00064 0.00000 -0.00019 -0.00019 2.07041 R11 2.07801 -0.00117 -0.00008 0.00005 -0.00003 2.07798 R12 2.07184 -0.00011 0.00003 0.00010 0.00013 2.07197 R13 2.07458 0.00013 -0.00021 -0.00018 -0.00039 2.07419 R14 2.07103 -0.00019 -0.00001 -0.00006 -0.00007 2.07097 R15 2.07832 -0.00001 -0.00002 -0.00021 -0.00023 2.07809 R16 2.06450 0.00020 0.00007 0.00002 0.00009 2.06459 R17 2.06634 0.00026 0.00001 -0.00011 -0.00010 2.06624 R18 2.06541 -0.00011 0.00000 0.00003 0.00003 2.06544 R19 2.06429 -0.00013 -0.00002 0.00014 0.00012 2.06440 R20 1.90851 0.00005 0.00001 0.00012 0.00013 1.90864 R21 1.90973 0.00038 0.00005 0.00023 0.00028 1.91001 R22 1.90964 0.00024 0.00004 0.00024 0.00029 1.90993 R23 1.90662 0.00028 0.00004 0.00029 0.00034 1.90696 R24 1.84783 0.00116 0.00004 -0.00003 0.00001 1.84784 R25 1.84516 -0.00032 0.00003 0.00028 0.00031 1.84547 R26 1.85219 0.00222 0.00008 -0.00010 -0.00002 1.85217 R27 2.53027 -0.00057 0.00001 0.00008 0.00009 2.53036 R28 2.53434 -0.00030 0.00007 -0.00005 0.00002 2.53436 R29 2.47044 0.00421 -0.00006 -0.00042 -0.00048 2.46996 R30 2.61599 0.00407 0.00007 -0.00025 -0.00018 2.61582 R31 2.63559 -0.00008 0.00009 -0.00043 -0.00033 2.63526 R32 2.66639 0.00140 -0.00005 0.00018 0.00013 2.66651 R33 2.62179 -0.00027 -0.00006 -0.00004 -0.00009 2.62169 R34 2.52390 0.00042 -0.00001 -0.00024 -0.00025 2.52365 R35 2.62807 -0.00066 -0.00000 0.00055 0.00055 2.62862 R36 2.54546 0.00012 0.00000 0.00004 0.00004 2.54550 R37 2.55945 0.00064 0.00007 -0.00021 -0.00014 2.55931 R38 2.53061 -0.00009 -0.00001 0.00002 0.00002 2.53063 R39 2.85646 0.00011 -0.00004 0.00005 0.00001 2.85647 R40 2.65645 -0.00110 -0.00008 0.00007 -0.00001 2.65644 R41 2.55613 -0.00037 0.00003 0.00012 0.00015 2.55628 R42 2.60085 0.00151 0.00013 -0.00019 -0.00006 2.60079 R43 2.80313 -0.00034 -0.00008 -0.00017 -0.00025 2.80287 R44 2.87101 -0.00011 -0.00001 0.00002 0.00001 2.87103 R45 2.60683 0.00084 -0.00005 0.00040 0.00035 2.60719 R46 2.32747 -0.00034 0.00003 0.00013 0.00016 2.32763 R47 2.94340 0.00521 -0.00011 0.00047 0.00035 2.94374 R48 2.92970 -0.00137 -0.00011 0.00028 0.00017 2.92987 R49 2.65364 0.00126 0.00033 0.00052 0.00085 2.65449 R50 2.93441 -0.00597 -0.00008 -0.00124 -0.00133 2.93309 R51 2.89508 0.00205 0.00032 -0.00019 0.00013 2.89521 R52 2.66068 -0.00010 -0.00013 0.00006 -0.00007 2.66061 R53 2.90206 0.00228 -0.00007 0.00002 -0.00006 2.90201 R54 2.70100 0.00082 -0.00004 -0.00044 -0.00048 2.70052 R55 2.93942 0.00302 0.00007 0.00030 0.00036 2.93978 R56 2.65567 0.00376 0.00029 -0.00100 -0.00071 2.65496 R57 2.88406 -0.00391 -0.00061 -0.00034 -0.00095 2.88311 R58 2.70854 -0.00287 -0.00027 -0.00050 -0.00077 2.70777 R59 2.87289 -0.00060 0.00014 0.00065 0.00079 2.87368 R60 2.70599 -0.00051 -0.00012 0.00082 0.00070 2.70670 R61 2.71652 0.00430 -0.00002 -0.00029 -0.00031 2.71621 R62 2.69384 -0.00701 -0.00056 -0.00004 -0.00060 2.69324 R63 2.77386 -0.00074 0.00002 0.00101 0.00103 2.77489 R64 2.69165 0.00263 0.00008 -0.00054 -0.00046 2.69119 R65 2.73885 -0.00703 -0.00020 -0.00062 -0.00083 2.73802 R66 2.75507 0.00233 0.00023 -0.00006 0.00017 2.75524 R67 3.03163 -0.00114 -0.00010 0.00017 0.00007 3.03171 R68 1.83802 -0.00053 -0.00005 0.00009 0.00004 1.83806 R69 3.04126 -0.00250 -0.00022 0.00046 0.00025 3.04151 R70 1.83843 -0.00063 -0.00002 0.00022 0.00020 1.83863 R71 3.01004 0.00127 0.00007 -0.00009 -0.00002 3.01002 R72 1.83777 -0.00046 -0.00005 0.00005 0.00001 1.83778 R73 3.03791 0.00029 -0.00005 0.00024 0.00018 3.03810 R74 1.83719 -0.00060 -0.00003 0.00017 0.00014 1.83733 R75 2.81050 0.00064 0.00003 -0.00022 -0.00019 2.81031 R76 2.78877 -0.00053 -0.00003 -0.00073 -0.00076 2.78801 R77 2.79191 -0.00111 -0.00008 0.00008 -0.00000 2.79191 R78 3.02680 -0.00116 -0.00007 0.00010 0.00003 3.02683 R79 3.01592 -0.00610 -0.00023 0.00018 -0.00005 3.01587 R80 3.00887 -0.00268 0.00012 -0.00016 -0.00005 3.00882 R81 3.07643 0.00009 0.00002 -0.00076 -0.00074 3.07569 R82 3.10016 0.00063 0.00018 -0.00038 -0.00020 3.09995 A1 2.02104 0.00008 0.00000 -0.00005 -0.00005 2.02099 A2 2.01176 0.00013 -0.00001 0.00003 0.00003 2.01179 A3 2.25030 -0.00022 0.00001 0.00001 0.00002 2.25032 A4 2.16108 0.00026 0.00005 -0.00111 -0.00105 2.16002 A5 2.13997 0.00004 -0.00023 0.00090 0.00067 2.14064 A6 1.98192 -0.00035 0.00018 0.00021 0.00040 1.98231 A7 2.02979 -0.00081 -0.00006 0.00022 0.00016 2.02995 A8 1.93458 0.00108 0.00018 -0.00040 -0.00021 1.93436 A9 2.31834 -0.00030 -0.00010 0.00009 -0.00001 2.31834 A10 2.21386 0.00042 0.00008 0.00012 0.00020 2.21406 A11 1.83506 0.00163 -0.00011 0.00041 0.00030 1.83536 A12 2.23414 -0.00205 0.00003 -0.00048 -0.00046 2.23368 A13 2.06612 -0.00004 0.00005 -0.00042 -0.00037 2.06575 A14 2.13729 0.00149 -0.00009 0.00032 0.00024 2.13753 A15 2.07975 -0.00145 0.00004 0.00010 0.00014 2.07988 A16 2.06268 0.00005 -0.00004 -0.00005 -0.00008 2.06260 A17 2.06525 -0.00012 -0.00003 -0.00001 -0.00004 2.06521 A18 2.15512 0.00006 0.00006 0.00006 0.00012 2.15525 A19 2.14575 0.00014 -0.00009 0.00017 0.00008 2.14583 A20 2.00205 -0.00028 0.00001 -0.00004 -0.00003 2.00202 A21 2.13525 0.00014 0.00007 -0.00012 -0.00005 2.13520 A22 2.07617 -0.00006 -0.00015 -0.00022 -0.00037 2.07580 A23 2.03826 0.00008 0.00013 0.00002 0.00015 2.03841 A24 2.16874 -0.00001 0.00002 0.00020 0.00022 2.16896 A25 2.02638 -0.00005 -0.00007 -0.00002 -0.00009 2.02629 A26 2.12086 -0.00019 0.00004 -0.00021 -0.00017 2.12069 A27 2.13590 0.00024 0.00003 0.00023 0.00026 2.13616 A28 2.01666 0.00010 -0.00001 -0.00006 -0.00007 2.01659 A29 2.16106 -0.00029 0.00004 0.00004 0.00008 2.16115 A30 2.10512 0.00018 -0.00002 -0.00001 -0.00003 2.10508 A31 1.83101 0.00001 -0.00005 0.00004 -0.00001 1.83100 A32 1.91877 0.00003 0.00011 0.00015 0.00026 1.91904 A33 1.92994 -0.00007 -0.00009 0.00001 -0.00008 1.92986 A34 1.92083 -0.00004 -0.00002 -0.00010 -0.00012 1.92071 A35 1.94195 -0.00005 0.00013 0.00008 0.00022 1.94217 A36 1.91971 0.00012 -0.00008 -0.00017 -0.00026 1.91945 A37 1.91457 0.00011 -0.00004 -0.00112 -0.00116 1.91341 A38 1.95209 0.00032 0.00020 -0.00052 -0.00031 1.95178 A39 1.93501 -0.00087 -0.00005 -0.00016 -0.00021 1.93481 A40 1.78482 -0.00423 -0.00054 0.00057 0.00002 1.78484 A41 1.98262 0.00147 0.00008 0.00078 0.00086 1.98348 A42 1.89029 0.00308 0.00032 0.00051 0.00084 1.89113 A43 1.90175 0.00277 0.00013 -0.00151 -0.00138 1.90038 A44 1.90791 -0.00268 0.00008 -0.00020 -0.00012 1.90779 A45 1.88365 -0.00034 0.00058 0.00100 0.00157 1.88522 A46 1.77441 0.00118 0.00006 -0.00231 -0.00228 1.77213 A47 2.00087 -0.00507 -0.00072 0.00191 0.00120 2.00207 A48 1.99158 0.00421 -0.00014 0.00081 0.00069 1.99228 A49 1.91271 -0.00082 -0.00055 0.00027 -0.00028 1.91243 A50 1.92243 0.00043 -0.00034 0.00106 0.00072 1.92315 A51 1.90341 0.00056 0.00028 0.00019 0.00046 1.90387 A52 1.81160 0.00072 0.00017 0.00134 0.00151 1.81311 A53 2.01786 -0.00122 -0.00004 -0.00140 -0.00144 2.01642 A54 1.89318 0.00040 0.00046 -0.00133 -0.00086 1.89232 A55 1.93832 0.00176 -0.00001 0.00050 0.00051 1.93883 A56 1.93625 -0.00060 -0.00034 0.00166 0.00133 1.93758 A57 1.95601 -0.00023 0.00024 0.00044 0.00068 1.95669 A58 1.79195 -0.00012 0.00002 -0.00103 -0.00107 1.79088 A59 1.96548 -0.00704 -0.00003 -0.00012 -0.00013 1.96534 A60 1.86789 0.00647 0.00009 -0.00160 -0.00150 1.86640 A61 1.88298 0.00365 0.00004 -0.00064 -0.00061 1.88237 A62 1.93139 0.00144 0.00014 -0.00011 0.00004 1.93143 A63 1.91820 -0.00409 0.00010 -0.00007 0.00004 1.91823 A64 1.99056 -0.00233 0.00034 -0.00019 0.00015 1.99071 A65 1.87606 0.00188 0.00030 0.00075 0.00105 1.87711 A66 1.86345 -0.00080 -0.00092 0.00030 -0.00062 1.86283 A67 1.89124 0.00582 -0.00009 -0.00061 -0.00070 1.89054 A68 1.91639 0.00013 0.00061 0.00023 0.00083 1.91722 A69 1.92467 -0.00308 -0.00009 -0.00048 -0.00057 1.92411 A70 2.00040 -0.01401 -0.00044 0.00251 0.00208 2.00248 A71 1.80541 -0.00008 -0.00006 -0.00038 -0.00045 1.80496 A72 1.92266 0.01121 0.00002 -0.00137 -0.00134 1.92132 A73 1.93398 -0.00493 0.00012 -0.00084 -0.00072 1.93327 A74 1.86772 -0.00419 0.00009 -0.00077 -0.00068 1.86704 A75 1.95398 0.00353 0.00050 0.00024 0.00073 1.95471 A76 2.01357 0.01683 0.00018 0.00027 0.00045 2.01402 A77 1.80589 -0.00202 -0.00034 0.00142 0.00108 1.80697 A78 1.88986 -0.00898 -0.00054 -0.00023 -0.00076 1.88910 A79 1.88617 0.00136 0.00018 0.00019 0.00038 1.88655 A80 1.92583 -0.00050 -0.00013 -0.00060 -0.00074 1.92509 A81 1.90784 0.00007 0.00020 0.00018 0.00040 1.90823 A82 1.97280 -0.00057 -0.00017 -0.00016 -0.00032 1.97248 A83 1.87281 -0.00005 0.00003 0.00018 0.00017 1.87298 A84 1.89697 -0.00028 -0.00009 0.00024 0.00016 1.89713 A85 1.91587 -0.00094 0.00010 0.00043 0.00053 1.91639 A86 1.95871 0.00417 0.00084 -0.00135 -0.00052 1.95819 A87 1.85934 0.01163 0.00111 -0.00042 0.00069 1.86003 A88 1.91801 0.00010 -0.00060 0.00113 0.00054 1.91855 A89 1.91955 -0.00524 -0.00022 -0.00076 -0.00096 1.91859 A90 1.89128 -0.00975 -0.00123 0.00091 -0.00032 1.89096 A91 1.91382 0.00058 -0.00008 0.00110 0.00102 1.91484 A92 1.90537 0.01085 -0.00009 -0.00052 -0.00061 1.90476 A93 1.86406 -0.00394 0.00007 0.00022 0.00029 1.86436 A94 1.94344 -0.01426 0.00041 0.00165 0.00205 1.94549 A95 1.88975 0.00008 -0.00003 -0.00186 -0.00189 1.88786 A96 1.94558 0.00700 -0.00030 -0.00062 -0.00091 1.94467 A97 1.93888 0.00021 -0.00005 -0.00015 -0.00020 1.93868 A98 2.06712 0.00042 -0.00001 0.00014 0.00013 2.06726 A99 1.82588 -0.00109 -0.00020 0.00028 0.00008 1.82597 A100 1.84724 -0.00127 -0.00007 -0.00053 -0.00060 1.84664 A101 2.21165 0.01070 0.00024 -0.00032 -0.00009 2.21156 A102 2.20159 -0.00997 0.00020 -0.00137 -0.00116 2.20042 A103 2.04757 -0.00011 -0.00012 -0.00017 -0.00030 2.04728 A104 2.12447 -0.00112 -0.00038 0.00078 0.00041 2.12487 A105 2.04114 0.00133 0.00034 -0.00081 -0.00047 2.04067 A106 2.06104 -0.00096 0.00018 -0.00090 -0.00072 2.06032 A107 2.04955 -0.00062 0.00011 -0.00055 -0.00044 2.04911 A108 2.07791 0.00103 0.00009 0.00001 0.00010 2.07802 A109 2.03834 0.00004 0.00012 -0.00229 -0.00220 2.03614 A110 2.01328 0.00007 0.00015 -0.00215 -0.00203 2.01125 A111 2.11504 -0.00015 0.00025 -0.00231 -0.00208 2.11296 A112 1.95075 -0.00022 0.00003 -0.00008 -0.00005 1.95070 A113 1.94707 -0.00025 -0.00010 0.00017 0.00006 1.94713 A114 1.99278 0.00004 0.00001 -0.00006 -0.00005 1.99273 A115 1.91183 -0.00010 0.00005 0.00007 0.00012 1.91195 A116 1.93192 0.00325 -0.00026 0.00016 -0.00011 1.93181 A117 1.88353 -0.00251 -0.00020 0.00137 0.00113 1.88466 A118 1.84805 0.00135 0.00024 0.00141 0.00165 1.84970 A119 1.88468 0.00483 -0.00008 0.00077 0.00069 1.88538 A120 1.91676 -0.00984 -0.00022 0.00138 0.00116 1.91793 A121 2.13566 -0.00441 -0.00088 -0.00121 -0.00209 2.13358 A122 2.15603 -0.06219 -0.00235 0.00159 -0.00076 2.15527 A123 2.11156 -0.03297 0.00052 0.00278 0.00331 2.11487 A124 2.22006 -0.00613 -0.00085 0.00087 0.00002 2.22008 A125 1.79540 -0.00029 -0.00025 -0.00008 -0.00032 1.79508 A126 2.02260 0.00061 0.00016 0.00020 0.00037 2.02297 A127 1.77535 0.00109 0.00022 0.00047 0.00069 1.77604 A128 2.02048 0.00011 0.00040 0.00048 0.00088 2.02136 A129 1.78847 0.00063 -0.00004 -0.00067 -0.00071 1.78776 A130 2.02506 -0.00191 -0.00051 -0.00046 -0.00097 2.02409 A131 2.00279 0.00041 0.00031 0.00045 0.00076 2.00355 A132 1.80051 0.00639 -0.00037 0.00044 0.00007 1.80058 A133 1.78943 -0.00856 -0.00005 -0.00099 -0.00104 1.78839 A134 2.04744 -0.01344 -0.00068 0.00020 -0.00048 2.04696 A135 1.98828 -0.00210 -0.00059 0.00091 0.00032 1.98860 A136 1.80388 0.01983 0.00157 -0.00132 0.00024 1.80412 A137 2.03015 -0.00086 0.00018 -0.00027 -0.00009 2.03006 A138 1.80303 0.02044 0.00055 0.00062 0.00117 1.80421 A139 1.70135 -0.00049 0.00043 -0.00064 -0.00021 1.70114 A140 2.05995 -0.01142 -0.00056 -0.00050 -0.00107 2.05889 A141 2.00419 0.00780 -0.00013 0.00072 0.00060 2.00479 A142 1.81764 -0.01379 -0.00030 0.00007 -0.00023 1.81741 D1 3.13976 -0.00035 -0.00003 -0.00081 -0.00083 3.13892 D2 -0.01611 -0.00036 0.00066 -0.00147 -0.00081 -0.01691 D3 3.13910 0.00007 0.00019 0.00032 0.00051 3.13962 D4 0.01172 0.00008 -0.00049 0.00098 0.00049 0.01221 D5 -3.10528 0.00163 -0.00017 0.00170 0.00153 -3.10375 D6 0.01404 -0.00081 0.00008 0.00199 0.00207 0.01611 D7 3.10942 -0.00183 0.00031 -0.00316 -0.00286 3.10656 D8 0.18543 0.00237 -0.00162 0.00748 0.00587 0.19130 D9 -0.01021 0.00057 0.00005 -0.00342 -0.00337 -0.01357 D10 -2.93420 0.00478 -0.00187 0.00723 0.00536 -2.92884 D11 0.01916 0.00047 -0.00089 0.00327 0.00238 0.02155 D12 -3.10600 0.00027 -0.00064 0.00031 -0.00033 -3.10633 D13 3.13196 -0.00020 -0.00002 0.00071 0.00069 3.13264 D14 0.00679 -0.00040 0.00022 -0.00225 -0.00203 0.00477 D15 -0.02294 -0.00072 0.00102 -0.00356 -0.00254 -0.02548 D16 3.12658 -0.00101 0.00150 -0.00442 -0.00292 3.12366 D17 -3.12783 0.00011 -0.00009 -0.00028 -0.00037 -3.12821 D18 0.02169 -0.00017 0.00039 -0.00115 -0.00076 0.02093 D19 -0.01270 0.00074 -0.00019 0.00024 0.00005 -0.01266 D20 3.09368 -0.00009 0.00087 -0.00290 -0.00202 3.09166 D21 -0.00054 0.00005 0.00009 -0.00082 -0.00074 -0.00128 D22 3.12092 0.00033 -0.00022 0.00281 0.00260 3.12352 D23 0.00159 -0.00006 -0.00016 0.00324 0.00308 0.00466 D24 2.92721 -0.00089 0.00175 -0.00716 -0.00540 2.92181 D25 -3.12332 -0.00030 0.00008 0.00023 0.00032 -3.12301 D26 -0.19770 -0.00112 0.00200 -0.01017 -0.00817 -0.20586 D27 0.00966 0.00050 -0.00043 0.00173 0.00130 0.01097 D28 -3.13960 0.00078 -0.00089 0.00256 0.00168 -3.13792 D29 -2.94930 0.00027 -0.00022 -0.00045 -0.00068 -2.94997 D30 -0.26957 -0.00124 0.00070 -0.00397 -0.00327 -0.27285 D31 0.20029 -0.00002 0.00026 -0.00132 -0.00106 0.19923 D32 2.88002 -0.00153 0.00118 -0.00484 -0.00366 2.87636 D33 -0.00151 0.00001 -0.00013 0.00002 -0.00011 -0.00161 D34 -3.12432 -0.00000 0.00005 -0.00038 -0.00034 -3.12466 D35 3.12255 -0.00000 -0.00027 0.00011 -0.00016 3.12239 D36 -0.00027 -0.00002 -0.00010 -0.00029 -0.00039 -0.00066 D37 -0.89452 0.00000 -0.00017 0.00207 0.00190 -0.89262 D38 1.11388 0.00001 -0.00017 0.00215 0.00197 1.11586 D39 -3.02371 -0.00000 -0.00007 0.00207 0.00200 -3.02171 D40 2.26463 0.00001 -0.00002 0.00198 0.00196 2.26659 D41 -2.01015 0.00002 -0.00003 0.00206 0.00203 -2.00812 D42 0.13545 0.00001 0.00007 0.00198 0.00205 0.13750 D43 3.00565 0.00007 0.00014 -0.00155 -0.00141 3.00424 D44 0.26943 -0.00049 0.00051 -0.00081 -0.00030 0.26913 D45 -0.15329 0.00009 -0.00002 -0.00117 -0.00120 -0.15449 D46 -2.88952 -0.00048 0.00034 -0.00043 -0.00008 -2.88960 D47 -0.00598 -0.00020 0.00006 0.00046 0.00052 -0.00546 D48 3.12570 -0.00010 -0.00031 0.00082 0.00050 3.12620 D49 3.14104 -0.00008 0.00015 0.00089 0.00104 -3.14110 D50 -0.01046 0.00002 -0.00022 0.00124 0.00102 -0.00945 D51 -2.97701 0.00005 0.00028 0.00111 0.00139 -2.97562 D52 -0.22122 0.00003 -0.00024 0.00077 0.00054 -0.22068 D53 0.15926 -0.00007 0.00019 0.00069 0.00088 0.16014 D54 2.91506 -0.00009 -0.00033 0.00035 0.00003 2.91509 D55 3.13803 0.00015 -0.00058 0.00134 0.00076 3.13879 D56 0.02467 0.00022 -0.00081 0.00253 0.00173 0.02639 D57 0.00645 0.00006 -0.00020 0.00098 0.00078 0.00723 D58 -3.10692 0.00013 -0.00043 0.00218 0.00175 -3.10517 D59 -2.25241 -0.00001 0.00006 -0.00249 -0.00243 -2.25484 D60 2.00326 0.00005 0.00010 -0.00260 -0.00250 2.00076 D61 -0.12987 0.00005 0.00009 -0.00241 -0.00232 -0.13219 D62 0.87864 0.00009 -0.00033 -0.00212 -0.00245 0.87619 D63 -1.14888 0.00015 -0.00030 -0.00223 -0.00253 -1.15140 D64 3.00118 0.00015 -0.00031 -0.00203 -0.00234 2.99883 D65 2.97268 0.00007 0.00015 -0.00385 -0.00369 2.96900 D66 0.34729 0.00013 -0.00096 0.01062 0.00966 0.35695 D67 -0.19616 -0.00001 0.00037 -0.00500 -0.00462 -0.20077 D68 -2.82155 0.00005 -0.00074 0.00947 0.00873 -2.81282 D69 -0.47266 0.00092 -0.00057 0.01022 0.00966 -0.46300 D70 -2.52579 0.00041 -0.00001 0.00816 0.00815 -2.51764 D71 1.68648 0.00008 -0.00068 0.00964 0.00897 1.69544 D72 1.60140 -0.00090 -0.00064 0.00943 0.00879 1.61020 D73 -0.45173 -0.00141 -0.00008 0.00737 0.00729 -0.44444 D74 -2.52265 -0.00173 -0.00075 0.00885 0.00811 -2.51454 D75 -2.64905 0.00090 -0.00054 0.01073 0.01020 -2.63885 D76 1.58101 0.00039 0.00002 0.00867 0.00869 1.58970 D77 -0.48991 0.00006 -0.00065 0.01015 0.00951 -0.48040 D78 -2.02687 -0.00162 -0.00061 -0.00712 -0.00773 -2.03460 D79 0.12633 0.00137 -0.00017 -0.00786 -0.00804 0.11829 D80 2.18853 0.00025 -0.00091 -0.00710 -0.00801 2.18052 D81 2.20895 0.00048 -0.00036 -0.00589 -0.00625 2.20270 D82 -1.92105 0.00348 0.00009 -0.00664 -0.00655 -1.92760 D83 0.14116 0.00235 -0.00066 -0.00587 -0.00653 0.13463 D84 0.11066 -0.00040 -0.00032 -0.00730 -0.00762 0.10304 D85 2.26385 0.00259 0.00012 -0.00805 -0.00792 2.25593 D86 -1.95713 0.00147 -0.00062 -0.00728 -0.00790 -1.96503 D87 -0.80135 0.00003 0.00065 -0.00164 -0.00099 -0.80234 D88 1.36399 0.00060 0.00062 -0.00267 -0.00204 1.36195 D89 -2.94925 -0.00188 0.00021 -0.00123 -0.00103 -2.95028 D90 0.51915 0.00050 -0.00129 0.01857 0.01727 0.53642 D91 -1.55124 0.00045 -0.00089 0.01697 0.01608 -1.53516 D92 2.72914 -0.00395 -0.00099 0.01947 0.01849 2.74763 D93 2.53229 -0.00088 -0.00112 0.01664 0.01551 2.54781 D94 0.46191 -0.00093 -0.00072 0.01505 0.01432 0.47622 D95 -1.54090 -0.00533 -0.00082 0.01755 0.01673 -1.52417 D96 -1.59342 0.00231 -0.00164 0.01711 0.01546 -1.57796 D97 2.61938 0.00226 -0.00125 0.01551 0.01426 2.63364 D98 0.61658 -0.00214 -0.00134 0.01801 0.01667 0.63325 D99 -2.93400 -0.00041 0.00011 -0.01055 -0.01045 -2.94445 D100 -0.78724 -0.00553 0.00053 -0.00898 -0.00845 -0.79569 D101 1.30632 0.00060 0.00028 -0.00955 -0.00928 1.29704 D102 1.34058 -0.00305 -0.00010 -0.00765 -0.00775 1.33283 D103 -2.79585 -0.00817 0.00032 -0.00608 -0.00575 -2.80160 D104 -0.70229 -0.00205 0.00007 -0.00665 -0.00658 -0.70886 D105 -0.82318 0.00005 0.00082 -0.00887 -0.00805 -0.83123 D106 1.32358 -0.00507 0.00124 -0.00729 -0.00605 1.31752 D107 -2.86605 0.00105 0.00099 -0.00787 -0.00688 -2.87293 D108 2.45660 0.00052 -0.00104 0.00612 0.00507 2.46167 D109 -1.70410 0.00046 -0.00093 0.00618 0.00526 -1.69884 D110 0.33236 0.00142 -0.00148 0.00512 0.00363 0.33599 D111 2.75270 0.00044 0.00114 -0.00849 -0.00734 2.74536 D112 0.62729 -0.00253 0.00080 -0.00699 -0.00619 0.62109 D113 -1.43343 0.00099 0.00159 -0.00780 -0.00621 -1.43964 D114 -1.48411 0.00008 0.00043 -0.00695 -0.00652 -1.49063 D115 2.67366 -0.00289 0.00009 -0.00546 -0.00537 2.66829 D116 0.61295 0.00063 0.00088 -0.00627 -0.00539 0.60756 D117 0.67069 -0.00073 0.00073 -0.00853 -0.00780 0.66289 D118 -1.45473 -0.00371 0.00038 -0.00703 -0.00665 -1.46138 D119 2.76775 -0.00019 0.00118 -0.00784 -0.00667 2.76108 D120 1.09374 0.00121 -0.00106 -0.01111 -0.01217 1.08157 D121 -1.07026 0.00275 -0.00052 -0.01058 -0.01110 -1.08137 D122 -3.09553 0.00230 -0.00104 -0.01050 -0.01154 -3.10707 D123 2.07898 0.00005 0.00089 -0.02000 -0.01910 2.05987 D124 -0.05757 0.00009 0.00104 -0.01926 -0.01822 -0.07579 D125 -2.14866 0.00082 0.00124 -0.01958 -0.01834 -2.16701 D126 -2.13237 0.00176 0.00073 -0.01922 -0.01848 -2.15085 D127 2.01427 0.00179 0.00088 -0.01848 -0.01760 1.99667 D128 -0.07682 0.00252 0.00108 -0.01880 -0.01772 -0.09455 D129 -0.05978 -0.00350 0.00075 -0.02052 -0.01977 -0.07955 D130 -2.19632 -0.00346 0.00089 -0.01978 -0.01889 -2.21521 D131 1.99577 -0.00273 0.00109 -0.02010 -0.01901 1.97676 D132 1.33175 -0.00108 0.00045 -0.00790 -0.00745 1.32430 D133 -0.86874 0.00240 0.00028 -0.00885 -0.00858 -0.87733 D134 -2.82505 0.00234 0.00023 -0.00664 -0.00639 -2.83144 D135 0.98386 0.00000 0.00023 -0.01078 -0.01055 0.97331 D136 3.12091 0.00174 0.00050 -0.01036 -0.00985 3.11106 D137 -1.06438 -0.01056 -0.00084 -0.01005 -0.01090 -1.07528 D138 -1.14286 -0.00419 -0.00017 -0.00972 -0.00989 -1.15276 D139 0.99418 -0.00246 0.00010 -0.00929 -0.00919 0.98499 D140 3.09208 -0.01476 -0.00124 -0.00899 -0.01024 3.08184 D141 3.07092 -0.00462 -0.00013 -0.01074 -0.01086 3.06006 D142 -1.07522 -0.00288 0.00015 -0.01031 -0.01016 -1.08538 D143 1.02267 -0.01518 -0.00120 -0.01001 -0.01121 1.01147 D144 -1.78716 -0.00455 0.00098 0.00243 0.00341 -1.78375 D145 0.25778 -0.00134 0.00125 0.00205 0.00330 0.26108 D146 2.40046 -0.00351 0.00130 0.00242 0.00371 2.40418 D147 -2.39214 -0.00534 -0.00062 0.00768 0.00706 -2.38508 D148 1.77549 -0.00415 -0.00073 0.00559 0.00486 1.78035 D149 -0.33699 0.00081 -0.00076 0.00725 0.00649 -0.33050 D150 1.75789 -0.00306 -0.00066 0.00650 0.00584 1.76373 D151 -0.35767 -0.00186 -0.00077 0.00441 0.00364 -0.35403 D152 -2.47015 0.00309 -0.00080 0.00607 0.00527 -2.46488 D153 -0.26917 -0.00182 -0.00032 0.00634 0.00602 -0.26315 D154 -2.38473 -0.00063 -0.00043 0.00425 0.00382 -2.38091 D155 1.78599 0.00433 -0.00046 0.00591 0.00545 1.79143 D156 -1.33238 -0.00320 0.00075 -0.00420 -0.00345 -1.33583 D157 0.68684 0.00211 0.00058 -0.00531 -0.00474 0.68210 D158 2.83276 -0.00870 0.00004 -0.00327 -0.00324 2.82952 D159 -3.01855 -0.00611 0.00076 0.00450 0.00526 -3.01328 D160 0.38315 -0.00289 -0.00151 0.01709 0.01559 0.39874 D161 -0.85789 -0.00424 0.00111 0.00299 0.00410 -0.85378 D162 2.54382 -0.00102 -0.00116 0.01558 0.01443 2.55824 D163 1.15535 -0.00296 0.00042 0.00478 0.00520 1.16055 D164 -1.72614 0.00026 -0.00185 0.01737 0.01552 -1.71061 D165 1.53392 -0.00471 -0.00101 0.00266 0.00165 1.53557 D166 -0.54945 0.00059 -0.00120 0.00269 0.00149 -0.54796 D167 -2.69439 -0.01343 -0.00095 0.00171 0.00076 -2.69363 D168 1.70352 -0.00034 -0.00054 0.01203 0.01149 1.71501 D169 -1.03412 -0.00059 -0.00007 0.01264 0.01256 -1.02156 D170 -2.46543 0.00066 -0.00052 0.01173 0.01122 -2.45420 D171 1.08012 0.00041 -0.00005 0.01233 0.01230 1.09241 D172 -0.38825 0.00005 -0.00066 0.01202 0.01135 -0.37691 D173 -3.12589 -0.00020 -0.00019 0.01262 0.01242 -3.11347 D174 1.66201 -0.00176 -0.00077 0.01584 0.01507 1.67708 D175 -0.37938 -0.00337 -0.00110 0.01542 0.01432 -0.36506 D176 -2.51825 -0.00249 -0.00086 0.01536 0.01451 -2.50374 D177 2.26212 0.00225 -0.00322 0.00711 0.00389 2.26601 D178 0.18681 -0.00053 -0.00387 0.00725 0.00338 0.19019 D179 -1.91013 0.00846 -0.00228 0.00577 0.00349 -1.90663 D180 -2.01541 -0.01212 -0.00205 -0.00820 -0.01025 -2.02565 D181 0.04436 -0.01350 -0.00212 -0.00775 -0.00987 0.03450 D182 2.18788 -0.02681 -0.00182 -0.00735 -0.00917 2.17871 D183 2.93788 -0.00036 0.00034 -0.00057 -0.00023 2.93765 D184 0.71546 -0.00068 -0.00009 -0.00126 -0.00135 0.71411 D185 -1.49734 0.00055 0.00029 -0.00116 -0.00087 -1.49820 D186 -1.65531 0.00022 -0.00021 0.00256 0.00235 -1.65296 D187 0.56846 0.00085 0.00007 0.00308 0.00315 0.57160 D188 2.78999 -0.00104 -0.00037 0.00228 0.00192 2.79190 D189 3.14117 -0.00124 -0.00009 -0.00017 -0.00026 3.14091 D190 0.89312 0.01083 0.00087 -0.00107 -0.00020 0.89292 D191 -0.97707 -0.00967 -0.00068 0.00052 -0.00016 -0.97724 D192 0.12628 -0.00247 -0.00022 0.00501 0.00479 0.13107 D193 -2.15959 -0.00413 -0.00008 0.00535 0.00528 -2.15432 D194 2.26453 0.00623 -0.00000 0.00533 0.00533 2.26986 D195 -3.13431 0.00070 -0.00012 0.00058 0.00046 -3.13384 D196 -1.28092 0.00088 -0.00033 0.00045 0.00012 -1.28079 D197 0.93769 0.00028 -0.00017 0.00025 0.00008 0.93776 D198 2.59823 -0.00954 0.00189 -0.02399 -0.02210 2.57613 D199 0.37810 -0.00614 0.00225 -0.02508 -0.02283 0.35527 D200 -1.82573 -0.01049 0.00221 -0.02533 -0.02312 -1.84884 D201 2.39254 -0.00629 -0.00000 -0.01115 -0.01115 2.38139 D202 0.12461 -0.01476 -0.00031 -0.01095 -0.01127 0.11334 D203 -2.12099 -0.00461 0.00054 -0.01162 -0.01108 -2.13207 D204 -2.25593 -0.00841 -0.00095 -0.00198 -0.00293 -2.25885 D205 -0.08137 -0.01504 -0.00094 -0.00159 -0.00253 -0.08390 D206 2.15965 -0.01859 -0.00101 -0.00174 -0.00275 2.15689 D207 2.95280 -0.01840 -0.00206 0.01011 0.00805 2.96085 D208 -1.17305 -0.01612 -0.00163 0.00971 0.00808 -1.16496 D209 1.10604 -0.03690 -0.00270 0.00963 0.00692 1.11296 Item Value Threshold Converged? Maximum Force 0.062187 0.002500 NO RMS Force 0.005882 0.001667 NO Maximum Displacement 0.168480 0.010000 NO RMS Displacement 0.046599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.305878 -4.497945 4.142706 2 1 0 1.594250 -0.911819 -1.160060 3 1 0 -8.582211 1.511513 -0.964349 4 1 0 -6.224483 1.958284 -0.519298 5 1 0 -5.339382 -2.118150 -0.205227 6 1 0 -9.313069 -0.868588 -0.394344 7 1 0 -8.802624 -0.863815 -2.071516 8 1 0 5.229531 1.253222 -1.206595 9 1 0 -2.770965 0.878867 -2.284056 10 1 0 3.779925 -0.576328 -1.405775 11 1 0 -3.562764 -1.193683 -1.458378 12 1 0 4.930519 1.538534 1.653724 13 1 0 -2.049451 1.614688 0.585456 14 1 0 4.367035 -1.510358 1.446477 15 1 0 -4.274104 -0.086169 1.124813 16 1 0 4.168563 3.341840 0.078077 17 1 0 2.912346 2.237406 -0.554903 18 1 0 -3.338003 3.618116 -1.169105 19 1 0 -1.708134 3.142267 -1.726430 20 1 0 -1.761550 -4.782302 2.292659 21 1 0 -1.773165 -3.733455 0.913709 22 1 0 -9.088101 -4.560129 -0.934825 23 1 0 -9.559327 -2.963141 -1.362279 24 1 0 7.072994 0.264263 -0.509611 25 1 0 -0.494606 0.751131 -0.714191 26 1 0 -1.554347 -1.489859 -0.065575 27 6 0 1.876544 -4.054263 3.246767 28 6 0 1.515446 -1.605448 -0.336106 29 6 0 0.759596 -3.020749 1.068920 30 6 0 2.050431 -2.718120 1.501170 31 6 0 0.023540 -3.914649 1.875302 32 6 0 -7.890881 0.678698 -0.867632 33 6 0 -6.602840 0.951232 -0.622674 34 6 0 -6.074070 -1.359186 -0.457506 35 6 0 -7.349808 -1.738179 -0.699823 36 6 0 -7.628406 -3.191713 -0.602105 37 6 0 -8.428826 -0.723580 -1.038239 38 6 0 5.204555 0.646763 -0.289951 39 6 0 -2.346220 0.634357 -1.301352 40 6 0 4.483528 -0.704190 -0.575735 41 6 0 -3.159766 -0.531503 -0.678458 42 6 0 4.297795 1.280697 0.796192 43 6 0 -2.645507 1.774168 -0.322311 44 6 0 3.721279 -0.997370 0.724773 45 6 0 -4.304134 0.213242 0.067107 46 6 0 3.514977 2.500114 0.318803 47 6 0 -2.387301 3.168645 -0.871181 48 7 0 2.667367 -3.202371 2.582066 49 7 0 0.618591 -4.427512 2.969537 50 7 0 0.449846 -2.320501 -0.087981 51 7 0 2.536936 -1.798460 0.577895 52 7 0 -5.630801 -0.056982 -0.501369 53 7 0 -1.248098 -4.278243 1.583850 54 7 0 -8.933621 -3.565093 -0.848012 55 8 0 7.022545 -3.269903 -1.967570 56 8 0 5.309173 -2.056244 -3.347517 57 8 0 0.705211 2.563608 2.914813 58 8 0 -0.719019 6.283030 0.447799 59 8 0 -6.782939 -4.032672 -0.293675 60 8 0 7.247907 -0.673267 -2.245037 61 8 0 0.498642 1.775614 0.461000 62 8 0 0.164257 4.719271 -1.462103 63 8 0 3.331640 0.295196 1.181567 64 8 0 -4.039049 1.608696 -0.035594 65 8 0 6.494702 0.494766 0.244449 66 8 0 -0.974417 0.368492 -1.473849 67 8 0 -2.431851 -1.239753 0.292310 68 8 0 5.340775 -1.812586 -0.856419 69 8 0 2.654343 2.940626 1.397955 70 8 0 -1.807563 4.041148 0.142935 71 8 0 0.539630 4.296971 1.105525 72 15 0 6.325437 -1.832979 -2.119577 73 15 0 1.066483 2.781468 1.378863 74 15 0 -0.433712 4.803866 -0.113759 75 1 0 7.795174 -3.235379 -1.377725 76 1 0 5.705222 -1.783967 -4.193484 77 1 0 1.084489 3.231156 3.511727 78 1 0 -0.555806 6.934855 -0.254909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0691201 0.0320913 0.0251568 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7543.2691821370 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63038176 A.U. after 12 cycles Convg = 0.2556D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.058613526 RMS 0.005573958 Step number 40 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.15D-01 RLast= 1.23D-01 DXMaxT set to 1.73D-01 Eigenvalues --- -0.13413 0.00015 0.00371 0.00429 0.00468 Eigenvalues --- 0.00646 0.00732 0.00865 0.01023 0.01336 Eigenvalues --- 0.01454 0.01525 0.01827 0.01850 0.01956 Eigenvalues --- 0.01981 0.01998 0.02137 0.02191 0.02225 Eigenvalues --- 0.02282 0.02302 0.02324 0.02348 0.02424 Eigenvalues --- 0.02521 0.02567 0.02608 0.02716 0.02772 Eigenvalues --- 0.02807 0.02894 0.02981 0.03185 0.03205 Eigenvalues --- 0.03330 0.03393 0.03660 0.03802 0.03889 Eigenvalues --- 0.04092 0.04159 0.04319 0.04356 0.04673 Eigenvalues --- 0.04744 0.04851 0.04931 0.05088 0.05108 Eigenvalues --- 0.05152 0.05167 0.05296 0.05483 0.05490 Eigenvalues --- 0.05506 0.05521 0.05535 0.05599 0.05695 Eigenvalues --- 0.05749 0.05857 0.05983 0.06009 0.06087 Eigenvalues --- 0.06232 0.06357 0.06808 0.07120 0.07194 Eigenvalues --- 0.07667 0.07991 0.08162 0.08455 0.08572 Eigenvalues --- 0.09928 0.10210 0.10421 0.10959 0.11090 Eigenvalues --- 0.11703 0.12103 0.12413 0.13093 0.13771 Eigenvalues --- 0.14163 0.14273 0.14406 0.14524 0.14989 Eigenvalues --- 0.15034 0.15353 0.15505 0.15638 0.15906 Eigenvalues --- 0.15947 0.15986 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16019 0.16057 Eigenvalues --- 0.16129 0.16277 0.16512 0.16707 0.17050 Eigenvalues --- 0.17394 0.18000 0.18459 0.19059 0.19175 Eigenvalues --- 0.19614 0.19917 0.20253 0.20502 0.21094 Eigenvalues --- 0.21438 0.21689 0.21846 0.21978 0.22566 Eigenvalues --- 0.22645 0.22827 0.23059 0.23310 0.23437 Eigenvalues --- 0.23535 0.23822 0.24121 0.24436 0.24708 Eigenvalues --- 0.24904 0.24980 0.24984 0.25040 0.25131 Eigenvalues --- 0.25443 0.25616 0.25913 0.26925 0.27549 Eigenvalues --- 0.28094 0.28444 0.28781 0.28886 0.29005 Eigenvalues --- 0.33795 0.33929 0.34055 0.34099 0.34101 Eigenvalues --- 0.34221 0.34245 0.34277 0.34312 0.34347 Eigenvalues --- 0.34374 0.34445 0.34484 0.34544 0.34616 Eigenvalues --- 0.36890 0.37121 0.37652 0.38252 0.38971 Eigenvalues --- 0.39794 0.40147 0.40266 0.40823 0.41622 Eigenvalues --- 0.42698 0.43192 0.43829 0.44455 0.44644 Eigenvalues --- 0.48397 0.48536 0.48724 0.49368 0.49953 Eigenvalues --- 0.50211 0.50531 0.50636 0.50969 0.51348 Eigenvalues --- 0.51776 0.51965 0.53087 0.53346 0.54235 Eigenvalues --- 0.55295 0.55507 0.55794 0.56411 0.57354 Eigenvalues --- 0.58350 0.60835 0.61051 0.61126 0.61824 Eigenvalues --- 0.62106 0.64453 0.64889 0.71364 0.76650 Eigenvalues --- 0.76797 0.76817 0.77817 0.85813 0.90482 Eigenvalues --- 0.92790 0.94266 0.94892 0.95654 0.98640 Eigenvalues --- 0.99156 0.99384 0.99711 1.00424 1.00981 Eigenvalues --- 1.49438 1.91097 7.855421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.134134 Eigenvector: 1 R1 0.00720 R2 -0.00163 R3 0.00845 R4 0.01137 R5 -0.00196 R6 -0.00177 R7 0.00035 R8 -0.00996 R9 0.01118 R10 -0.00059 R11 -0.00963 R12 0.00428 R13 -0.00572 R14 -0.00221 R15 -0.00329 R16 0.00286 R17 -0.00001 R18 0.00162 R19 0.00024 R20 0.00530 R21 0.00561 R22 0.00897 R23 0.01008 R24 -0.00154 R25 0.00884 R26 0.00132 R27 -0.00013 R28 0.00006 R29 -0.01030 R30 0.00477 R31 0.00020 R32 0.00282 R33 0.00824 R34 -0.00573 R35 0.00822 R36 0.00013 R37 0.00401 R38 -0.00253 R39 -0.00180 R40 0.00038 R41 0.00735 R42 0.00570 R43 -0.00273 R44 -0.00137 R45 0.00404 R46 0.00262 R47 -0.02366 R48 -0.01037 R49 0.02341 R50 0.01429 R51 0.01605 R52 0.02774 R53 -0.01338 R54 -0.00190 R55 0.00639 R56 -0.02056 R57 0.00170 R58 0.00061 R59 0.02961 R60 0.00477 R61 -0.01157 R62 0.00283 R63 0.00928 R64 -0.00573 R65 -0.00028 R66 -0.01072 R67 0.00237 R68 0.00209 R69 0.00067 R70 0.00708 R71 -0.00470 R72 0.00204 R73 -0.00013 R74 0.00501 R75 -0.00012 R76 -0.00380 R77 -0.00011 R78 -0.01130 R79 -0.01345 R80 0.00768 R81 -0.01538 R82 -0.01758 A1 0.00040 A2 0.00162 A3 -0.00134 A4 0.00870 A5 -0.02124 A6 0.01382 A7 -0.01034 A8 0.00415 A9 0.00805 A10 0.01283 A11 -0.00045 A12 -0.01268 A13 0.00242 A14 0.00454 A15 -0.00712 A16 -0.00325 A17 -0.00460 A18 0.00774 A19 -0.00111 A20 -0.00713 A21 0.00809 A22 -0.02318 A23 0.01831 A24 0.00474 A25 -0.00782 A26 0.00555 A27 0.00214 A28 -0.00860 A29 0.00924 A30 -0.00037 A31 -0.00335 A32 0.00823 A33 0.00018 A34 -0.00393 A35 0.00894 A36 -0.00954 A37 0.00959 A38 0.01506 A39 -0.00701 A40 -0.00236 A41 -0.02626 A42 0.01204 A43 -0.01561 A44 -0.02531 A45 0.04988 A46 0.02014 A47 -0.01867 A48 -0.01528 A49 -0.02389 A50 -0.02509 A51 -0.00628 A52 0.01117 A53 0.04079 A54 0.00156 A55 0.00072 A56 0.00921 A57 -0.00071 A58 0.01509 A59 -0.02106 A60 -0.00154 A61 -0.00575 A62 -0.02669 A63 0.01317 A64 0.02345 A65 0.01506 A66 -0.01763 A67 0.03344 A68 0.02739 A69 -0.00387 A70 -0.01375 A71 -0.01550 A72 -0.02974 A73 0.01218 A74 0.00787 A75 -0.02694 A76 -0.05892 A77 0.00917 A78 0.05606 A79 0.02323 A80 -0.00678 A81 0.00266 A82 0.03134 A83 -0.01982 A84 -0.03125 A85 -0.00169 A86 0.00096 A87 -0.01295 A88 0.01940 A89 0.01752 A90 -0.02404 A91 -0.00125 A92 -0.03092 A93 0.02288 A94 0.05650 A95 -0.01088 A96 -0.03730 A97 -0.00460 A98 0.00204 A99 -0.00896 A100 -0.00933 A101 0.02128 A102 -0.00914 A103 -0.01354 A104 -0.03357 A105 0.05358 A106 0.00686 A107 0.00564 A108 0.00800 A109 -0.01288 A110 -0.01171 A111 -0.00955 A112 -0.00661 A113 -0.00836 A114 0.00311 A115 0.01025 A116 -0.02265 A117 0.03669 A118 0.00027 A119 0.01257 A120 -0.05621 A121 0.00559 A122 0.06129 A123 0.04864 A124 -0.09463 A125 -0.02085 A126 0.00688 A127 0.01515 A128 0.01842 A129 -0.01005 A130 -0.01233 A131 0.01858 A132 -0.01249 A133 0.00140 A134 -0.00069 A135 -0.04122 A136 0.03836 A137 0.00506 A138 0.04165 A139 0.03311 A140 -0.02268 A141 0.01840 A142 -0.07075 D1 -0.02425 D2 0.03788 D3 0.02625 D4 -0.03561 D5 -0.01837 D6 0.04638 D7 0.04804 D8 0.03746 D9 -0.01630 D10 -0.02689 D11 -0.02566 D12 -0.00288 D13 0.02793 D14 0.05070 D15 0.02819 D16 0.05229 D17 -0.03990 D18 -0.01579 D19 -0.05978 D20 0.00527 D21 -0.00511 D22 -0.03284 D23 -0.02148 D24 -0.00584 D25 0.00137 D26 0.01701 D27 -0.00162 D28 -0.02486 D29 -0.03666 D30 0.01172 D31 -0.01241 D32 0.03597 D33 -0.00333 D34 0.00668 D35 -0.01088 D36 -0.00087 D37 -0.01956 D38 -0.02114 D39 -0.01893 D40 -0.01202 D41 -0.01359 D42 -0.01138 D43 0.02132 D44 -0.00910 D45 0.01212 D46 -0.01830 D47 -0.01792 D48 -0.03264 D49 0.00914 D50 -0.00558 D51 0.01759 D52 0.02682 D53 -0.00907 D54 0.00016 D55 -0.00255 D56 -0.01305 D57 0.01229 D58 0.00179 D59 0.01060 D60 0.00917 D61 0.01470 D62 -0.00511 D63 -0.00654 D64 -0.00101 D65 -0.03452 D66 0.03702 D67 -0.02421 D68 0.04734 D69 -0.02125 D70 0.01302 D71 -0.01860 D72 -0.00090 D73 0.03338 D74 0.00176 D75 -0.00016 D76 0.03411 D77 0.00249 D78 -0.00100 D79 -0.02376 D80 -0.02156 D81 -0.01767 D82 -0.04042 D83 -0.03822 D84 0.00822 D85 -0.01454 D86 -0.01234 D87 0.05828 D88 0.04569 D89 0.03590 D90 -0.02106 D91 -0.04064 D92 -0.03810 D93 -0.04603 D94 -0.06561 D95 -0.06307 D96 -0.06127 D97 -0.08085 D98 -0.07831 D99 0.04714 D100 0.09885 D101 0.04460 D102 0.06487 D103 0.11659 D104 0.06234 D105 0.08247 D106 0.13419 D107 0.07993 D108 0.19474 D109 0.19919 D110 0.20086 D111 0.04006 D112 0.06348 D113 0.01965 D114 0.00657 D115 0.02999 D116 -0.01384 D117 0.06151 D118 0.08493 D119 0.04110 D120 0.01053 D121 0.01730 D122 -0.02253 D123 0.04539 D124 0.01694 D125 0.05012 D126 0.05898 D127 0.03053 D128 0.06371 D129 0.04168 D130 0.01323 D131 0.04641 D132 -0.04966 D133 -0.03305 D134 -0.03971 D135 -0.08652 D136 -0.07417 D137 -0.05600 D138 -0.07562 D139 -0.06327 D140 -0.04511 D141 -0.09621 D142 -0.08386 D143 -0.06570 D144 0.01642 D145 0.02526 D146 0.05157 D147 -0.11776 D148 -0.13190 D149 -0.13128 D150 -0.17301 D151 -0.18716 D152 -0.18653 D153 -0.12403 D154 -0.13818 D155 -0.13755 D156 -0.03911 D157 -0.01035 D158 -0.05136 D159 0.09189 D160 0.07803 D161 0.07353 D162 0.05967 D163 0.08849 D164 0.07463 D165 0.00494 D166 -0.00148 D167 0.03413 D168 -0.04760 D169 -0.06324 D170 -0.00102 D171 -0.01665 D172 -0.02737 D173 -0.04300 D174 -0.02176 D175 -0.03972 D176 -0.04736 D177 0.09150 D178 0.09155 D179 0.07221 D180 0.08652 D181 0.09162 D182 0.13097 D183 -0.01214 D184 -0.02408 D185 -0.02420 D186 0.00634 D187 0.01099 D188 -0.00076 D189 0.02367 D190 0.02185 D191 -0.01588 D192 0.07791 D193 0.06870 D194 0.12476 D195 -0.13592 D196 -0.15649 D197 -0.14858 D198 -0.10803 D199 -0.12172 D200 -0.09844 D201 -0.17121 D202 -0.19811 D203 -0.14378 D204 -0.07384 D205 -0.07362 D206 -0.07255 D207 0.00848 D208 0.04440 D209 -0.03052 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.12615 -0.62170 0.49555 Cosine: 0.976 > 0.840 Length: 0.405 GDIIS step was calculated using 3 of the last 40 vectors. Maximum step size ( 0.173) exceeded in Quadratic search. -- Step size scaled by 0.163 Iteration 1 RMS(Cart)= 0.07514854 RMS(Int)= 0.00067820 Iteration 2 RMS(Cart)= 0.00171413 RMS(Int)= 0.00000774 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05615 -0.00000 0.00006 -0.00014 -0.00008 2.05607 R2 2.04076 0.00033 -0.00001 -0.00014 -0.00015 2.04061 R3 2.05353 -0.00038 0.00003 -0.00031 -0.00028 2.05324 R4 2.04230 0.00009 0.00009 -0.00016 -0.00008 2.04222 R5 2.05228 -0.00057 -0.00009 -0.00011 -0.00021 2.05207 R6 2.08514 -0.00013 -0.00000 0.00013 0.00013 2.08528 R7 2.09329 -0.00006 -0.00000 -0.00017 -0.00017 2.09312 R8 2.07754 0.00005 -0.00011 0.00031 0.00020 2.07774 R9 2.07518 0.00020 0.00010 -0.00040 -0.00030 2.07487 R10 2.07041 -0.00061 0.00000 -0.00015 -0.00015 2.07026 R11 2.07798 -0.00108 -0.00009 -0.00038 -0.00047 2.07752 R12 2.07197 -0.00011 0.00004 -0.00028 -0.00024 2.07173 R13 2.07419 0.00018 -0.00024 0.00055 0.00030 2.07449 R14 2.07097 -0.00014 -0.00001 0.00000 -0.00001 2.07096 R15 2.07809 -0.00003 -0.00003 0.00025 0.00022 2.07831 R16 2.06459 0.00016 0.00008 -0.00013 -0.00005 2.06453 R17 2.06624 0.00028 0.00001 0.00031 0.00032 2.06656 R18 2.06544 -0.00016 0.00000 -0.00017 -0.00017 2.06528 R19 2.06440 -0.00013 -0.00002 -0.00022 -0.00024 2.06416 R20 1.90864 -0.00000 0.00002 -0.00007 -0.00006 1.90858 R21 1.91001 0.00062 0.00006 0.00010 0.00016 1.91016 R22 1.90993 0.00021 0.00005 -0.00027 -0.00021 1.90972 R23 1.90696 0.00024 0.00006 -0.00034 -0.00028 1.90668 R24 1.84784 0.00105 0.00005 0.00066 0.00070 1.84854 R25 1.84547 -0.00024 0.00004 -0.00064 -0.00060 1.84488 R26 1.85217 0.00254 0.00009 0.00130 0.00139 1.85356 R27 2.53036 -0.00039 0.00002 -0.00027 -0.00025 2.53011 R28 2.53436 -0.00014 0.00008 -0.00011 -0.00003 2.53433 R29 2.46996 0.00339 -0.00008 0.00092 0.00084 2.47080 R30 2.61582 0.00393 0.00007 0.00065 0.00072 2.61654 R31 2.63526 0.00068 0.00010 0.00035 0.00045 2.63570 R32 2.66651 0.00094 -0.00005 0.00023 0.00018 2.66669 R33 2.62169 -0.00004 -0.00006 -0.00002 -0.00009 2.62161 R34 2.52365 0.00045 -0.00002 0.00046 0.00044 2.52409 R35 2.62862 -0.00075 0.00001 -0.00110 -0.00109 2.62753 R36 2.54550 0.00023 0.00000 0.00002 0.00003 2.54553 R37 2.55931 0.00051 0.00008 0.00029 0.00037 2.55968 R38 2.53063 -0.00009 -0.00001 -0.00008 -0.00008 2.53055 R39 2.85647 0.00011 -0.00004 0.00003 -0.00001 2.85646 R40 2.65644 -0.00108 -0.00009 -0.00035 -0.00044 2.65600 R41 2.55628 -0.00041 0.00003 -0.00033 -0.00030 2.55598 R42 2.60079 0.00148 0.00014 0.00071 0.00085 2.60164 R43 2.80287 -0.00029 -0.00010 0.00038 0.00029 2.80316 R44 2.87103 -0.00013 -0.00001 -0.00003 -0.00004 2.87098 R45 2.60719 0.00096 -0.00004 -0.00001 -0.00005 2.60713 R46 2.32763 -0.00050 0.00004 -0.00034 -0.00030 2.32732 R47 2.94374 0.00528 -0.00012 -0.00016 -0.00029 2.94345 R48 2.92987 -0.00116 -0.00012 -0.00029 -0.00043 2.92944 R49 2.65449 0.00079 0.00038 -0.00138 -0.00100 2.65348 R50 2.93309 -0.00480 -0.00012 0.00019 0.00006 2.93315 R51 2.89521 0.00212 0.00035 0.00038 0.00074 2.89594 R52 2.66061 0.00066 -0.00014 0.00127 0.00113 2.66174 R53 2.90201 0.00193 -0.00008 -0.00041 -0.00048 2.90152 R54 2.70052 0.00105 -0.00005 0.00150 0.00144 2.70197 R55 2.93978 0.00261 0.00009 0.00008 0.00016 2.93994 R56 2.65496 0.00474 0.00031 0.00154 0.00185 2.65681 R57 2.88311 -0.00489 -0.00070 0.00163 0.00093 2.88404 R58 2.70777 -0.00342 -0.00032 0.00076 0.00045 2.70822 R59 2.87368 0.00063 0.00018 -0.00082 -0.00065 2.87304 R60 2.70670 -0.00053 -0.00012 -0.00075 -0.00086 2.70583 R61 2.71621 0.00415 -0.00003 0.00079 0.00076 2.71696 R62 2.69324 -0.00770 -0.00064 -0.00025 -0.00087 2.69238 R63 2.77489 -0.00071 0.00005 -0.00140 -0.00136 2.77354 R64 2.69119 0.00254 0.00008 0.00083 0.00092 2.69211 R65 2.73802 -0.00650 -0.00024 0.00041 0.00016 2.73819 R66 2.75524 0.00131 0.00026 0.00031 0.00057 2.75580 R67 3.03171 -0.00116 -0.00011 -0.00050 -0.00061 3.03110 R68 1.83806 -0.00055 -0.00006 -0.00012 -0.00017 1.83789 R69 3.04151 -0.00257 -0.00024 -0.00122 -0.00146 3.04005 R70 1.83863 -0.00071 -0.00002 -0.00038 -0.00039 1.83823 R71 3.01002 0.00137 0.00008 0.00015 0.00024 3.01026 R72 1.83778 -0.00049 -0.00005 -0.00005 -0.00010 1.83768 R73 3.03810 0.00027 -0.00006 -0.00038 -0.00043 3.03766 R74 1.83733 -0.00067 -0.00003 -0.00027 -0.00030 1.83703 R75 2.81031 0.00065 0.00003 0.00059 0.00062 2.81093 R76 2.78801 0.00070 -0.00005 0.00152 0.00147 2.78948 R77 2.79191 -0.00109 -0.00009 -0.00017 -0.00026 2.79165 R78 3.02683 -0.00108 -0.00007 -0.00031 -0.00038 3.02645 R79 3.01587 -0.00591 -0.00026 -0.00040 -0.00065 3.01522 R80 3.00882 -0.00254 0.00013 0.00047 0.00060 3.00942 R81 3.07569 -0.00094 0.00001 0.00142 0.00143 3.07712 R82 3.09995 -0.00132 0.00019 0.00084 0.00104 3.10099 A1 2.02099 0.00003 0.00000 0.00008 0.00008 2.02107 A2 2.01179 0.00008 -0.00001 0.00006 0.00005 2.01185 A3 2.25032 -0.00011 0.00001 -0.00016 -0.00014 2.25018 A4 2.16002 0.00018 0.00004 0.00264 0.00268 2.16270 A5 2.14064 -0.00038 -0.00024 -0.00210 -0.00235 2.13829 A6 1.98231 0.00015 0.00021 -0.00054 -0.00032 1.98199 A7 2.02995 -0.00070 -0.00006 -0.00067 -0.00073 2.02922 A8 1.93436 0.00140 0.00020 0.00042 0.00062 1.93499 A9 2.31834 -0.00072 -0.00011 0.00021 0.00010 2.31844 A10 2.21406 0.00030 0.00009 0.00018 0.00027 2.21432 A11 1.83536 0.00096 -0.00011 -0.00020 -0.00031 1.83505 A12 2.23368 -0.00126 0.00002 0.00005 0.00007 2.23374 A13 2.06575 -0.00002 0.00004 0.00041 0.00046 2.06621 A14 2.13753 0.00090 -0.00009 0.00041 0.00032 2.13784 A15 2.07988 -0.00088 0.00004 -0.00081 -0.00077 2.07911 A16 2.06260 0.00007 -0.00004 0.00024 0.00020 2.06279 A17 2.06521 -0.00011 -0.00003 0.00003 -0.00000 2.06521 A18 2.15525 0.00004 0.00007 -0.00026 -0.00019 2.15506 A19 2.14583 0.00013 -0.00009 0.00006 -0.00003 2.14580 A20 2.00202 -0.00027 0.00002 -0.00024 -0.00022 2.00180 A21 2.13520 0.00015 0.00007 0.00017 0.00025 2.13545 A22 2.07580 -0.00002 -0.00018 0.00048 0.00031 2.07611 A23 2.03841 0.00003 0.00015 -0.00005 0.00010 2.03851 A24 2.16896 -0.00001 0.00003 -0.00043 -0.00040 2.16856 A25 2.02629 0.00001 -0.00008 0.00031 0.00023 2.02652 A26 2.12069 -0.00017 0.00004 0.00021 0.00025 2.12094 A27 2.13616 0.00017 0.00004 -0.00051 -0.00047 2.13569 A28 2.01659 0.00011 -0.00001 0.00013 0.00012 2.01671 A29 2.16115 -0.00030 0.00004 -0.00040 -0.00035 2.16079 A30 2.10508 0.00019 -0.00002 0.00028 0.00026 2.10534 A31 1.83100 0.00001 -0.00005 0.00015 0.00010 1.83109 A32 1.91904 0.00002 0.00013 -0.00062 -0.00049 1.91855 A33 1.92986 -0.00008 -0.00010 0.00032 0.00022 1.93009 A34 1.92071 -0.00002 -0.00002 0.00021 0.00019 1.92090 A35 1.94217 -0.00007 0.00015 -0.00064 -0.00049 1.94168 A36 1.91945 0.00013 -0.00010 0.00054 0.00044 1.91989 A37 1.91341 -0.00078 -0.00007 0.00243 0.00238 1.91579 A38 1.95178 0.00082 0.00022 -0.00039 -0.00015 1.95163 A39 1.93481 -0.00092 -0.00006 0.00014 0.00007 1.93488 A40 1.78484 -0.00469 -0.00060 -0.00129 -0.00194 1.78290 A41 1.98348 0.00275 0.00011 -0.00089 -0.00076 1.98272 A42 1.89113 0.00270 0.00038 -0.00016 0.00023 1.89136 A43 1.90038 0.00242 0.00011 0.00042 0.00054 1.90091 A44 1.90779 -0.00237 0.00009 0.00009 0.00018 1.90797 A45 1.88522 -0.00014 0.00067 -0.00172 -0.00105 1.88417 A46 1.77213 0.00132 0.00002 0.00232 0.00232 1.77445 A47 2.00207 -0.00473 -0.00078 -0.00194 -0.00270 1.99937 A48 1.99228 0.00357 -0.00014 0.00107 0.00095 1.99322 A49 1.91243 -0.00169 -0.00062 0.00190 0.00129 1.91372 A50 1.92315 -0.00001 -0.00037 0.00083 0.00047 1.92362 A51 1.90387 0.00058 0.00031 -0.00131 -0.00101 1.90286 A52 1.81311 0.00088 0.00022 -0.00399 -0.00380 1.80931 A53 2.01642 -0.00034 -0.00007 0.00201 0.00195 2.01837 A54 1.89232 0.00062 0.00050 0.00050 0.00102 1.89333 A55 1.93883 0.00154 0.00000 -0.00022 -0.00022 1.93861 A56 1.93758 -0.00046 -0.00035 0.00100 0.00066 1.93823 A57 1.95669 -0.00036 0.00028 -0.00193 -0.00167 1.95502 A58 1.79088 -0.00036 -0.00000 0.00193 0.00190 1.79279 A59 1.96534 -0.00583 -0.00003 -0.00478 -0.00482 1.96052 A60 1.86640 0.00569 0.00006 0.00464 0.00472 1.87111 A61 1.88237 0.00235 0.00003 0.00035 0.00038 1.88275 A62 1.93143 0.00312 0.00016 -0.00041 -0.00026 1.93116 A63 1.91823 -0.00246 0.00011 -0.00112 -0.00101 1.91723 A64 1.99071 -0.00085 0.00038 -0.00435 -0.00396 1.98675 A65 1.87711 0.00252 0.00036 -0.00027 0.00005 1.87716 A66 1.86283 -0.00489 -0.00103 0.00585 0.00483 1.86766 A67 1.89054 0.00424 -0.00011 0.00158 0.00146 1.89200 A68 1.91722 -0.00061 0.00069 -0.00262 -0.00193 1.91529 A69 1.92411 -0.00243 -0.00012 0.00040 0.00029 1.92440 A70 2.00248 -0.01037 -0.00045 -0.00348 -0.00392 1.99856 A71 1.80496 -0.00025 -0.00007 0.00157 0.00149 1.80645 A72 1.92132 0.00944 -0.00001 0.00288 0.00288 1.92420 A73 1.93327 -0.00444 0.00012 -0.00346 -0.00334 1.92993 A74 1.86704 -0.00177 0.00008 -0.00163 -0.00155 1.86549 A75 1.95471 0.00313 0.00057 -0.00099 -0.00042 1.95429 A76 2.01402 0.01382 0.00020 0.00380 0.00401 2.01803 A77 1.80697 -0.00132 -0.00036 -0.00003 -0.00041 1.80656 A78 1.88910 -0.00934 -0.00061 0.00249 0.00188 1.89097 A79 1.88655 0.00102 0.00021 -0.00065 -0.00045 1.88611 A80 1.92509 -0.00044 -0.00015 0.00108 0.00092 1.92601 A81 1.90823 -0.00006 0.00023 -0.00106 -0.00082 1.90741 A82 1.97248 -0.00035 -0.00020 0.00209 0.00190 1.97439 A83 1.87298 0.00013 0.00004 -0.00051 -0.00049 1.87249 A84 1.89713 -0.00027 -0.00010 -0.00108 -0.00118 1.89595 A85 1.91639 -0.00098 0.00012 -0.00236 -0.00224 1.91415 A86 1.95819 0.00778 0.00092 -0.00341 -0.00249 1.95570 A87 1.86003 0.01029 0.00125 -0.00214 -0.00089 1.85914 A88 1.91855 -0.00319 -0.00065 0.00248 0.00183 1.92038 A89 1.91859 -0.00352 -0.00027 0.00091 0.00065 1.91923 A90 1.89096 -0.01033 -0.00137 0.00455 0.00318 1.89414 A91 1.91484 -0.00003 -0.00007 -0.00061 -0.00067 1.91417 A92 1.90476 0.01107 -0.00011 0.00381 0.00370 1.90846 A93 1.86436 -0.00110 0.00009 0.00221 0.00230 1.86665 A94 1.94549 -0.01149 0.00049 -0.00552 -0.00503 1.94046 A95 1.88786 0.00173 -0.00008 0.00090 0.00082 1.88868 A96 1.94467 0.00017 -0.00035 -0.00051 -0.00086 1.94381 A97 1.93868 0.00009 -0.00006 0.00012 0.00006 1.93874 A98 2.06726 0.00042 -0.00001 0.00007 0.00007 2.06732 A99 1.82597 -0.00147 -0.00022 -0.00029 -0.00051 1.82546 A100 1.84664 -0.00102 -0.00009 0.00063 0.00054 1.84718 A101 2.21156 0.00641 0.00026 0.00300 0.00327 2.21483 A102 2.20042 -0.00597 0.00020 -0.00170 -0.00151 2.19891 A103 2.04728 -0.00011 -0.00014 0.00054 0.00039 2.04767 A104 2.12487 -0.00100 -0.00041 -0.00091 -0.00132 2.12355 A105 2.04067 0.00121 0.00036 0.00201 0.00238 2.04304 A106 2.06032 -0.00072 0.00018 -0.00040 -0.00022 2.06011 A107 2.04911 -0.00056 0.00011 -0.00081 -0.00070 2.04841 A108 2.07802 0.00073 0.00010 -0.00083 -0.00072 2.07729 A109 2.03614 0.00006 0.00009 0.00251 0.00256 2.03870 A110 2.01125 0.00010 0.00012 0.00229 0.00238 2.01363 A111 2.11296 -0.00017 0.00024 0.00225 0.00246 2.11542 A112 1.95070 -0.00020 0.00003 0.00014 0.00017 1.95087 A113 1.94713 -0.00020 -0.00011 0.00011 0.00000 1.94713 A114 1.99273 0.00002 0.00001 0.00014 0.00016 1.99289 A115 1.91195 -0.00016 0.00006 -0.00004 0.00002 1.91197 A116 1.93181 0.00294 -0.00029 -0.00117 -0.00149 1.93032 A117 1.88466 -0.00190 -0.00020 0.00047 0.00025 1.88492 A118 1.84970 0.00096 0.00030 -0.00182 -0.00152 1.84818 A119 1.88538 0.00435 -0.00008 0.00216 0.00208 1.88745 A120 1.91793 -0.00737 -0.00022 -0.00944 -0.00965 1.90827 A121 2.13358 -0.00422 -0.00102 0.00247 0.00145 2.13503 A122 2.15527 -0.05861 -0.00262 -0.00937 -0.01199 2.14328 A123 2.11487 -0.02834 0.00065 -0.00708 -0.00644 2.10843 A124 2.22008 -0.02338 -0.00095 0.00204 0.00109 2.22117 A125 1.79508 -0.00022 -0.00028 0.00048 0.00020 1.79528 A126 2.02297 0.00057 0.00019 -0.00022 -0.00003 2.02294 A127 1.77604 0.00100 0.00026 -0.00032 -0.00005 1.77598 A128 2.02136 0.00004 0.00046 -0.00146 -0.00100 2.02037 A129 1.78776 0.00067 -0.00006 0.00139 0.00133 1.78909 A130 2.02409 -0.00182 -0.00059 0.00040 -0.00019 2.02390 A131 2.00355 0.00056 0.00036 -0.00162 -0.00126 2.00229 A132 1.80058 0.00470 -0.00041 0.00349 0.00308 1.80366 A133 1.78839 -0.00609 -0.00008 0.00247 0.00239 1.79078 A134 2.04696 -0.01320 -0.00076 -0.00116 -0.00193 2.04503 A135 1.98860 -0.00546 -0.00064 0.00025 -0.00040 1.98820 A136 1.80412 0.02264 0.00174 -0.00288 -0.00115 1.80298 A137 2.03006 -0.00109 0.00020 -0.00031 -0.00011 2.02995 A138 1.80421 0.02002 0.00064 -0.00051 0.00013 1.80434 A139 1.70114 0.00433 0.00047 0.00096 0.00142 1.70256 A140 2.05889 -0.00889 -0.00065 0.00032 -0.00033 2.05856 A141 2.00479 0.00651 -0.00013 -0.00083 -0.00096 2.00383 A142 1.81741 -0.01924 -0.00034 0.00055 0.00022 1.81763 D1 3.13892 -0.00036 -0.00005 0.00092 0.00087 3.13979 D2 -0.01691 -0.00044 0.00071 -0.00078 -0.00007 -0.01698 D3 3.13962 0.00001 0.00022 -0.00079 -0.00057 3.13905 D4 0.01221 0.00009 -0.00054 0.00090 0.00036 0.01257 D5 -3.10375 0.00146 -0.00016 -0.00152 -0.00169 -3.10544 D6 0.01611 -0.00090 0.00013 -0.00129 -0.00116 0.01495 D7 3.10656 -0.00155 0.00028 0.00094 0.00122 3.10779 D8 0.19130 0.00213 -0.00167 -0.00747 -0.00916 0.18215 D9 -0.01357 0.00076 -0.00001 0.00064 0.00063 -0.01294 D10 -2.92884 0.00445 -0.00196 -0.00777 -0.00975 -2.93859 D11 0.02155 0.00037 -0.00094 0.00211 0.00117 0.02272 D12 -3.10633 0.00049 -0.00072 0.00002 -0.00071 -3.10704 D13 3.13264 -0.00036 -0.00001 0.00100 0.00099 3.13363 D14 0.00477 -0.00024 0.00021 -0.00109 -0.00089 0.00388 D15 -0.02548 -0.00071 0.00108 -0.00186 -0.00078 -0.02626 D16 3.12366 -0.00103 0.00160 -0.00290 -0.00130 3.12236 D17 -3.12821 0.00017 -0.00011 -0.00044 -0.00055 -3.12876 D18 0.02093 -0.00016 0.00041 -0.00148 -0.00107 0.01986 D19 -0.01266 0.00069 -0.00021 0.00146 0.00125 -0.01140 D20 3.09166 -0.00019 0.00093 0.00008 0.00101 3.09267 D21 -0.00128 0.00017 0.00008 -0.00082 -0.00074 -0.00202 D22 3.12352 0.00005 -0.00019 0.00174 0.00155 3.12507 D23 0.00466 -0.00028 -0.00012 0.00030 0.00018 0.00485 D24 2.92181 -0.00185 0.00183 0.00944 0.01125 2.93305 D25 -3.12301 -0.00017 0.00010 -0.00182 -0.00172 -3.12473 D26 -0.20586 -0.00175 0.00204 0.00731 0.00934 -0.19652 D27 0.01097 0.00053 -0.00044 0.00056 0.00012 0.01109 D28 -3.13792 0.00085 -0.00095 0.00157 0.00062 -3.13730 D29 -2.94997 0.00026 -0.00026 0.00127 0.00101 -2.94897 D30 -0.27285 -0.00118 0.00071 -0.00346 -0.00276 -0.27560 D31 0.19923 -0.00007 0.00026 0.00021 0.00048 0.19971 D32 2.87636 -0.00151 0.00123 -0.00452 -0.00328 2.87307 D33 -0.00161 0.00003 -0.00014 0.00044 0.00030 -0.00132 D34 -3.12466 -0.00000 0.00004 0.00046 0.00050 -3.12415 D35 3.12239 0.00002 -0.00030 0.00100 0.00069 3.12308 D36 -0.00066 -0.00001 -0.00012 0.00101 0.00089 0.00024 D37 -0.89262 0.00000 -0.00015 -0.00261 -0.00276 -0.89538 D38 1.11586 0.00002 -0.00015 -0.00266 -0.00281 1.11305 D39 -3.02171 0.00000 -0.00004 -0.00296 -0.00300 -3.02471 D40 2.26659 0.00001 0.00001 -0.00317 -0.00315 2.26344 D41 -2.00812 0.00002 0.00001 -0.00322 -0.00321 -2.01133 D42 0.13750 0.00001 0.00012 -0.00352 -0.00340 0.13410 D43 3.00424 0.00006 0.00012 0.00221 0.00234 3.00658 D44 0.26913 -0.00050 0.00056 -0.00279 -0.00223 0.26690 D45 -0.15449 0.00010 -0.00005 0.00220 0.00215 -0.15233 D46 -2.88960 -0.00046 0.00038 -0.00280 -0.00241 -2.89201 D47 -0.00546 -0.00017 0.00008 -0.00148 -0.00140 -0.00686 D48 3.12620 -0.00007 -0.00034 0.00037 0.00004 3.12624 D49 -3.14110 -0.00006 0.00019 -0.00219 -0.00200 3.14008 D50 -0.00945 0.00003 -0.00023 -0.00034 -0.00056 -0.01001 D51 -2.97562 0.00002 0.00034 -0.00326 -0.00292 -2.97854 D52 -0.22068 0.00005 -0.00025 0.00083 0.00058 -0.22010 D53 0.16014 -0.00008 0.00023 -0.00256 -0.00233 0.15781 D54 2.91509 -0.00005 -0.00036 0.00152 0.00117 2.91625 D55 3.13879 0.00015 -0.00062 0.00101 0.00039 3.13919 D56 0.02639 0.00023 -0.00086 0.00016 -0.00069 0.02570 D57 0.00723 0.00006 -0.00021 -0.00086 -0.00107 0.00617 D58 -3.10517 0.00014 -0.00044 -0.00171 -0.00215 -3.10732 D59 -2.25484 -0.00001 0.00002 0.00337 0.00339 -2.25145 D60 2.00076 0.00006 0.00006 0.00337 0.00343 2.00419 D61 -0.13219 0.00005 0.00005 0.00317 0.00322 -0.12898 D62 0.87619 0.00008 -0.00042 0.00534 0.00493 0.88112 D63 -1.15140 0.00015 -0.00038 0.00535 0.00497 -1.14643 D64 2.99883 0.00014 -0.00039 0.00514 0.00475 3.00359 D65 2.96900 0.00010 0.00009 0.00461 0.00471 2.97370 D66 0.35695 0.00009 -0.00086 -0.01012 -0.01099 0.34596 D67 -0.20077 0.00002 0.00032 0.00542 0.00575 -0.19503 D68 -2.81282 0.00001 -0.00064 -0.00931 -0.00995 -2.82277 D69 -0.46300 0.00100 -0.00043 -0.01700 -0.01743 -0.48043 D70 -2.51764 0.00134 0.00016 -0.01672 -0.01655 -2.53419 D71 1.69544 0.00016 -0.00057 -0.01571 -0.01627 1.67917 D72 1.61020 -0.00086 -0.00052 -0.01705 -0.01757 1.59262 D73 -0.44444 -0.00052 0.00007 -0.01677 -0.01670 -0.46114 D74 -2.51454 -0.00171 -0.00066 -0.01576 -0.01642 -2.53096 D75 -2.63885 0.00080 -0.00038 -0.01842 -0.01881 -2.65766 D76 1.58970 0.00114 0.00021 -0.01814 -0.01793 1.57177 D77 -0.48040 -0.00005 -0.00052 -0.01714 -0.01766 -0.49806 D78 -2.03460 -0.00139 -0.00084 0.01798 0.01714 -2.01746 D79 0.11829 0.00381 -0.00035 0.01476 0.01440 0.13269 D80 2.18052 -0.00110 -0.00118 0.01927 0.01809 2.19861 D81 2.20270 0.00178 -0.00052 0.01605 0.01552 2.21822 D82 -1.92760 0.00698 -0.00004 0.01282 0.01278 -1.91482 D83 0.13463 0.00207 -0.00086 0.01733 0.01648 0.15110 D84 0.10304 -0.00017 -0.00051 0.01780 0.01729 0.12033 D85 2.25593 0.00503 -0.00002 0.01457 0.01455 2.27047 D86 -1.96503 0.00012 -0.00085 0.01908 0.01824 -1.94679 D87 -0.80234 0.00025 0.00070 -0.00387 -0.00318 -0.80552 D88 1.36195 0.00057 0.00064 -0.00121 -0.00054 1.36141 D89 -2.95028 -0.00199 0.00021 -0.00337 -0.00319 -2.95347 D90 0.53642 0.00033 -0.00107 -0.01192 -0.01299 0.52343 D91 -1.53516 0.00035 -0.00066 -0.01406 -0.01473 -1.54989 D92 2.74763 -0.00354 -0.00072 -0.01848 -0.01919 2.72844 D93 2.54781 -0.00078 -0.00092 -0.01055 -0.01148 2.53633 D94 0.47622 -0.00075 -0.00051 -0.01270 -0.01321 0.46301 D95 -1.52417 -0.00464 -0.00057 -0.01711 -0.01767 -1.54184 D96 -1.57796 0.00192 -0.00150 -0.00870 -0.01021 -1.58817 D97 2.63364 0.00194 -0.00109 -0.01085 -0.01194 2.62170 D98 0.63325 -0.00195 -0.00115 -0.01526 -0.01640 0.61685 D99 -2.94445 -0.00016 -0.00010 0.01252 0.01243 -2.93202 D100 -0.79569 -0.00492 0.00041 0.00790 0.00831 -0.78738 D101 1.29704 0.00088 0.00012 0.01060 0.01072 1.30776 D102 1.33283 -0.00261 -0.00027 0.01090 0.01063 1.34346 D103 -2.80160 -0.00736 0.00024 0.00628 0.00652 -2.79508 D104 -0.70886 -0.00156 -0.00005 0.00898 0.00893 -0.69994 D105 -0.83123 0.00034 0.00074 0.01111 0.01185 -0.81938 D106 1.31752 -0.00442 0.00125 0.00649 0.00774 1.32526 D107 -2.87293 0.00139 0.00096 0.00919 0.01014 -2.86278 D108 2.46167 0.00053 -0.00105 -0.01084 -0.01190 2.44977 D109 -1.69884 0.00039 -0.00093 -0.01286 -0.01378 -1.71262 D110 0.33599 0.00131 -0.00156 -0.01042 -0.01199 0.32400 D111 2.74536 0.00057 0.00111 0.01383 0.01495 2.76031 D112 0.62109 -0.00376 0.00076 0.01594 0.01670 0.63779 D113 -1.43964 0.00129 0.00164 0.01091 0.01255 -1.42708 D114 -1.49063 -0.00092 0.00035 0.01427 0.01461 -1.47602 D115 2.66829 -0.00526 -0.00001 0.01638 0.01636 2.68465 D116 0.60756 -0.00021 0.00087 0.01135 0.01222 0.61978 D117 0.66289 -0.00051 0.00064 0.01464 0.01528 0.67817 D118 -1.46138 -0.00484 0.00029 0.01675 0.01703 -1.44435 D119 2.76108 0.00021 0.00117 0.01172 0.01288 2.77396 D120 1.08157 0.00118 -0.00143 0.02413 0.02270 1.10427 D121 -1.08137 0.00321 -0.00080 0.02118 0.02036 -1.06100 D122 -3.10707 0.00187 -0.00139 0.02466 0.02328 -3.08379 D123 2.05987 -0.00000 0.00059 0.01310 0.01370 2.07357 D124 -0.07579 0.00006 0.00077 0.01082 0.01159 -0.06419 D125 -2.16701 0.00052 0.00100 0.01124 0.01224 -2.15477 D126 -2.15085 0.00137 0.00043 0.01438 0.01482 -2.13603 D127 1.99667 0.00144 0.00061 0.01211 0.01272 2.00939 D128 -0.09455 0.00190 0.00083 0.01253 0.01336 -0.08119 D129 -0.07955 -0.00298 0.00042 0.01185 0.01228 -0.06727 D130 -2.21521 -0.00291 0.00060 0.00958 0.01017 -2.20503 D131 1.97676 -0.00245 0.00082 0.01000 0.01082 1.98758 D132 1.32430 -0.00107 0.00035 0.02476 0.02511 1.34941 D133 -0.87733 0.00186 0.00014 0.03049 0.03061 -0.84671 D134 -2.83144 0.00194 0.00012 0.02791 0.02805 -2.80338 D135 0.97331 0.00113 0.00004 -0.00069 -0.00065 0.97266 D136 3.11106 0.00296 0.00035 -0.00429 -0.00394 3.10712 D137 -1.07528 -0.00953 -0.00116 0.00106 -0.00010 -1.07538 D138 -1.15276 -0.00370 -0.00040 0.00231 0.00190 -1.15086 D139 0.98499 -0.00188 -0.00008 -0.00130 -0.00139 0.98360 D140 3.08184 -0.01437 -0.00159 0.00405 0.00245 3.08429 D141 3.06006 -0.00304 -0.00036 0.00126 0.00091 3.06097 D142 -1.08538 -0.00122 -0.00004 -0.00235 -0.00237 -1.08775 D143 1.01147 -0.01371 -0.00156 0.00301 0.00146 1.01293 D144 -1.78375 -0.00468 0.00115 -0.01107 -0.00992 -1.79367 D145 0.26108 -0.00178 0.00145 -0.01142 -0.00998 0.25110 D146 2.40418 -0.00416 0.00151 -0.01342 -0.01190 2.39227 D147 -2.38508 -0.00391 -0.00054 -0.01527 -0.01581 -2.40089 D148 1.78035 -0.00388 -0.00071 -0.01350 -0.01420 1.76615 D149 -0.33050 0.00176 -0.00071 -0.01047 -0.01118 -0.34168 D150 1.76373 -0.00157 -0.00061 -0.01282 -0.01344 1.75028 D151 -0.35403 -0.00154 -0.00077 -0.01105 -0.01183 -0.36586 D152 -2.46488 0.00410 -0.00078 -0.00803 -0.00881 -2.47369 D153 -0.26315 -0.00122 -0.00023 -0.01461 -0.01484 -0.27799 D154 -2.38091 -0.00119 -0.00040 -0.01283 -0.01322 -2.39413 D155 1.79143 0.00445 -0.00040 -0.00981 -0.01021 1.78123 D156 -1.33583 -0.00234 0.00076 -0.00377 -0.00301 -1.33884 D157 0.68210 0.00135 0.00055 -0.00095 -0.00041 0.68169 D158 2.82952 -0.00617 -0.00003 -0.00265 -0.00267 2.82685 D159 -3.01328 -0.00572 0.00095 -0.01693 -0.01598 -3.02926 D160 0.39874 -0.00240 -0.00135 -0.02745 -0.02880 0.36994 D161 -0.85378 -0.00342 0.00132 -0.02010 -0.01878 -0.87256 D162 2.55824 -0.00010 -0.00099 -0.03062 -0.03160 2.52664 D163 1.16055 -0.00328 0.00057 -0.01620 -0.01563 1.14492 D164 -1.71061 0.00003 -0.00173 -0.02672 -0.02845 -1.73907 D165 1.53557 -0.00304 -0.00108 -0.00492 -0.00600 1.52957 D166 -0.54796 0.00145 -0.00130 -0.00028 -0.00157 -0.54953 D167 -2.69363 -0.00926 -0.00104 -0.00593 -0.00696 -2.70060 D168 1.71501 -0.00029 -0.00037 -0.01341 -0.01378 1.70123 D169 -1.02156 -0.00057 0.00018 -0.01807 -0.01790 -1.03945 D170 -2.45420 0.00046 -0.00035 -0.01203 -0.01237 -2.46657 D171 1.09241 0.00019 0.00019 -0.01669 -0.01649 1.07592 D172 -0.37691 0.00022 -0.00050 -0.01209 -0.01259 -0.38950 D173 -3.11347 -0.00005 0.00005 -0.01675 -0.01671 -3.13019 D174 1.67708 -0.00132 -0.00054 -0.00908 -0.00962 1.66745 D175 -0.36506 -0.00256 -0.00093 -0.00747 -0.00839 -0.37346 D176 -2.50374 -0.00206 -0.00065 -0.00906 -0.00971 -2.51345 D177 2.26601 0.00673 -0.00349 -0.01112 -0.01461 2.25141 D178 0.19019 0.00385 -0.00422 -0.00755 -0.01177 0.17843 D179 -1.90663 0.01614 -0.00245 -0.01389 -0.01634 -1.92297 D180 -2.02565 -0.01081 -0.00248 0.02175 0.01927 -2.00639 D181 0.03450 -0.01054 -0.00255 0.02268 0.02013 0.05463 D182 2.17871 -0.02365 -0.00221 0.01605 0.01384 2.19255 D183 2.93765 -0.00040 0.00037 -0.00133 -0.00095 2.93670 D184 0.71411 -0.00065 -0.00013 0.00033 0.00020 0.71431 D185 -1.49820 0.00054 0.00031 0.00020 0.00050 -1.49770 D186 -1.65296 0.00020 -0.00019 -0.00315 -0.00333 -1.65629 D187 0.57160 0.00079 0.00014 -0.00402 -0.00388 0.56773 D188 2.79190 -0.00100 -0.00037 -0.00336 -0.00373 2.78817 D189 3.14091 -0.00077 -0.00011 -0.00050 -0.00060 3.14030 D190 0.89292 0.01221 0.00096 -0.00064 0.00032 0.89324 D191 -0.97724 -0.01156 -0.00076 0.00062 -0.00014 -0.97738 D192 0.13107 -0.00206 -0.00015 -0.00871 -0.00885 0.12221 D193 -2.15432 -0.00657 0.00002 -0.00846 -0.00844 -2.16276 D194 2.26986 0.00822 0.00010 -0.00921 -0.00911 2.26075 D195 -3.13384 0.00068 -0.00012 -0.00002 -0.00014 -3.13398 D196 -1.28079 0.00092 -0.00036 0.00078 0.00042 -1.28037 D197 0.93776 0.00032 -0.00019 0.00025 0.00006 0.93782 D198 2.57613 -0.00640 0.00164 0.02461 0.02625 2.60238 D199 0.35527 -0.00196 0.00203 0.02466 0.02669 0.38196 D200 -1.84884 -0.00434 0.00197 0.02747 0.02944 -1.81941 D201 2.38139 -0.00175 -0.00023 0.01869 0.01846 2.39985 D202 0.11334 -0.01141 -0.00058 0.01932 0.01874 0.13209 D203 -2.13207 0.00335 0.00037 0.01972 0.02009 -2.11198 D204 -2.25885 -0.00592 -0.00111 -0.00919 -0.01029 -2.26915 D205 -0.08390 -0.01260 -0.00109 -0.00933 -0.01043 -0.09433 D206 2.15689 -0.01592 -0.00118 -0.01283 -0.01400 2.14289 D207 2.96085 -0.01665 -0.00211 -0.00591 -0.00802 2.95283 D208 -1.16496 -0.01213 -0.00164 -0.00604 -0.00768 -1.17264 D209 1.11296 -0.03500 -0.00285 -0.00577 -0.00863 1.10434 Item Value Threshold Converged? Maximum Force 0.058614 0.002500 NO RMS Force 0.005574 0.001667 NO Maximum Displacement 0.355572 0.010000 NO RMS Displacement 0.075001 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.505131 -4.631610 4.071113 2 1 0 1.489792 -0.882051 -1.066312 3 1 0 -8.555264 1.541094 -1.028114 4 1 0 -6.203271 1.979129 -0.545512 5 1 0 -5.339886 -2.100612 -0.208910 6 1 0 -9.304202 -0.833794 -0.458326 7 1 0 -8.770901 -0.836822 -2.128426 8 1 0 5.176938 1.282190 -1.215221 9 1 0 -2.688602 0.846721 -2.249056 10 1 0 3.695223 -0.531261 -1.409045 11 1 0 -3.539101 -1.197939 -1.420165 12 1 0 4.929507 1.529858 1.647763 13 1 0 -2.051537 1.632064 0.627597 14 1 0 4.380393 -1.519261 1.403081 15 1 0 -4.290736 -0.049682 1.138800 16 1 0 4.134157 3.342200 0.102848 17 1 0 2.865151 2.245368 -0.513979 18 1 0 -3.271112 3.601531 -1.220154 19 1 0 -1.624266 3.099408 -1.696747 20 1 0 -1.637267 -4.929487 2.402240 21 1 0 -1.733051 -3.833313 1.064067 22 1 0 -9.089120 -4.528212 -0.995875 23 1 0 -9.549018 -2.927060 -1.424652 24 1 0 7.021729 0.262704 -0.569319 25 1 0 -0.466808 0.728278 -0.605782 26 1 0 -1.556695 -1.480282 0.016147 27 6 0 2.027240 -4.166092 3.211633 28 6 0 1.457784 -1.604090 -0.264005 29 6 0 0.792177 -3.079748 1.124310 30 6 0 2.096077 -2.767123 1.508302 31 6 0 0.110481 -4.014747 1.932036 32 6 0 -7.869364 0.705797 -0.916899 33 6 0 -6.584358 0.973444 -0.651687 34 6 0 -6.067697 -1.339180 -0.472935 35 6 0 -7.340828 -1.713203 -0.734991 36 6 0 -7.626585 -3.165874 -0.642972 37 6 0 -8.410634 -0.694804 -1.090693 38 6 0 5.162293 0.657946 -0.310240 39 6 0 -2.302058 0.614530 -1.247945 40 6 0 4.425533 -0.682043 -0.606480 41 6 0 -3.147754 -0.534177 -0.636016 42 6 0 4.278482 1.277189 0.802645 43 6 0 -2.622388 1.774574 -0.299188 44 6 0 3.706448 -0.999902 0.712381 45 6 0 -4.300641 0.230740 0.075401 46 6 0 3.484383 2.499650 0.350779 47 6 0 -2.337137 3.154132 -0.870943 48 7 0 2.771091 -3.276704 2.542107 49 7 0 0.764515 -4.553479 2.979180 50 7 0 0.416672 -2.346861 0.007862 51 7 0 2.523275 -1.808459 0.596294 52 7 0 -5.618863 -0.038230 -0.511169 53 7 0 -1.167147 -4.392467 1.687641 54 7 0 -8.929163 -3.534111 -0.909585 55 8 0 6.911561 -3.224130 -2.132805 56 8 0 5.193356 -1.941047 -3.440860 57 8 0 0.691701 2.589905 2.971977 58 8 0 -0.705636 6.290443 0.454186 59 8 0 -6.788845 -4.010082 -0.323188 60 8 0 7.164256 -0.621978 -2.320125 61 8 0 0.481951 1.775429 0.527401 62 8 0 0.205032 4.716915 -1.434153 63 8 0 3.326575 0.283046 1.201911 64 8 0 -4.023627 1.622804 -0.046735 65 8 0 6.459319 0.485631 0.199372 66 8 0 -0.927907 0.329628 -1.368384 67 8 0 -2.446744 -1.244510 0.354250 68 8 0 5.265776 -1.788968 -0.942769 69 8 0 2.645534 2.935446 1.448948 70 8 0 -1.791136 4.047586 0.144088 71 8 0 0.542905 4.305316 1.139960 72 15 0 6.229690 -1.775016 -2.221666 73 15 0 1.056803 2.788464 1.434187 74 15 0 -0.412828 4.808509 -0.095420 75 1 0 7.693555 -3.220085 -1.554566 76 1 0 5.579059 -1.639655 -4.281480 77 1 0 1.075266 3.260744 3.562339 78 1 0 -0.523987 6.939093 -0.246714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0681176 0.0322929 0.0253034 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7543.6788280846 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63121680 A.U. after 12 cycles Convg = 0.6876D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.048180260 RMS 0.004675384 Step number 41 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.50D-01 RLast= 1.73D-01 DXMaxT set to 1.73D-01 Eigenvalues --- -0.14717 0.00034 0.00416 0.00448 0.00485 Eigenvalues --- 0.00645 0.00709 0.00876 0.01036 0.01338 Eigenvalues --- 0.01478 0.01530 0.01822 0.01848 0.01923 Eigenvalues --- 0.01979 0.01998 0.02140 0.02177 0.02227 Eigenvalues --- 0.02282 0.02298 0.02323 0.02340 0.02435 Eigenvalues --- 0.02483 0.02564 0.02605 0.02712 0.02764 Eigenvalues --- 0.02879 0.02920 0.03033 0.03175 0.03201 Eigenvalues --- 0.03323 0.03512 0.03625 0.03801 0.03900 Eigenvalues --- 0.04062 0.04102 0.04313 0.04384 0.04592 Eigenvalues --- 0.04798 0.04865 0.04938 0.05088 0.05111 Eigenvalues --- 0.05126 0.05188 0.05336 0.05483 0.05489 Eigenvalues --- 0.05511 0.05520 0.05595 0.05616 0.05701 Eigenvalues --- 0.05759 0.05831 0.05993 0.06013 0.06082 Eigenvalues --- 0.06269 0.06354 0.06768 0.07125 0.07285 Eigenvalues --- 0.07646 0.07949 0.08127 0.08441 0.08551 Eigenvalues --- 0.09930 0.10160 0.10630 0.11019 0.11109 Eigenvalues --- 0.11541 0.11932 0.12138 0.13222 0.13631 Eigenvalues --- 0.14226 0.14301 0.14355 0.14508 0.14970 Eigenvalues --- 0.15086 0.15338 0.15519 0.15765 0.15926 Eigenvalues --- 0.15937 0.15987 0.15997 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16008 0.16022 0.16061 Eigenvalues --- 0.16114 0.16246 0.16412 0.16687 0.17009 Eigenvalues --- 0.17296 0.18171 0.18484 0.19044 0.19267 Eigenvalues --- 0.19584 0.19956 0.20333 0.20578 0.21303 Eigenvalues --- 0.21621 0.21692 0.21906 0.22034 0.22533 Eigenvalues --- 0.22601 0.22845 0.23085 0.23285 0.23425 Eigenvalues --- 0.23540 0.23881 0.24281 0.24635 0.24906 Eigenvalues --- 0.24965 0.24981 0.25028 0.25127 0.25405 Eigenvalues --- 0.25601 0.25903 0.26757 0.27493 0.28073 Eigenvalues --- 0.28244 0.28413 0.28833 0.29015 0.32229 Eigenvalues --- 0.33863 0.33940 0.34055 0.34100 0.34117 Eigenvalues --- 0.34219 0.34250 0.34282 0.34314 0.34347 Eigenvalues --- 0.34375 0.34442 0.34484 0.34614 0.34744 Eigenvalues --- 0.36920 0.37210 0.38103 0.38362 0.39119 Eigenvalues --- 0.39808 0.40077 0.40206 0.41164 0.41654 Eigenvalues --- 0.42659 0.43126 0.43947 0.44578 0.44661 Eigenvalues --- 0.48391 0.48554 0.48843 0.49376 0.50015 Eigenvalues --- 0.50199 0.50537 0.50958 0.51259 0.51712 Eigenvalues --- 0.51802 0.52098 0.53092 0.53346 0.54629 Eigenvalues --- 0.55382 0.55611 0.55995 0.56472 0.57363 Eigenvalues --- 0.58487 0.60842 0.61059 0.61131 0.61805 Eigenvalues --- 0.62554 0.64451 0.64912 0.71457 0.76629 Eigenvalues --- 0.76797 0.76816 0.77771 0.85409 0.90979 Eigenvalues --- 0.91877 0.93057 0.94839 0.95128 0.98028 Eigenvalues --- 0.99221 0.99524 0.99731 1.00259 1.00984 Eigenvalues --- 1.04518 1.55575 6.661501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.147171 Eigenvector: 1 R1 0.00610 R2 -0.00180 R3 0.00645 R4 0.00991 R5 -0.00220 R6 -0.00212 R7 0.00017 R8 -0.00846 R9 0.00969 R10 -0.00256 R11 -0.01135 R12 0.00331 R13 -0.00395 R14 -0.00234 R15 -0.00297 R16 0.00134 R17 0.00109 R18 0.00080 R19 -0.00004 R20 0.00507 R21 0.00842 R22 0.00849 R23 0.00950 R24 0.00053 R25 0.00509 R26 0.01352 R27 -0.00039 R28 -0.00100 R29 -0.00616 R30 0.00390 R31 0.00008 R32 0.00484 R33 0.00764 R34 -0.00432 R35 0.00557 R36 0.00139 R37 0.00286 R38 -0.00235 R39 -0.00052 R40 -0.00258 R41 0.00553 R42 0.00782 R43 -0.00240 R44 -0.00139 R45 0.00781 R46 0.00101 R47 -0.01809 R48 -0.00920 R49 0.01527 R50 0.01380 R51 0.01815 R52 0.03390 R53 -0.01411 R54 0.00391 R55 0.00913 R56 -0.01369 R57 0.01045 R58 0.00060 R59 0.03034 R60 0.00843 R61 -0.00594 R62 -0.00156 R63 0.00783 R64 -0.00749 R65 -0.00287 R66 -0.00785 R67 0.00065 R68 0.00124 R69 -0.00484 R70 0.00493 R71 -0.00164 R72 0.00121 R73 0.00057 R74 0.00316 R75 0.00202 R76 0.00133 R77 -0.00140 R78 -0.01139 R79 -0.01298 R80 0.01174 R81 -0.01013 R82 -0.01501 A1 0.00037 A2 0.00186 A3 -0.00159 A4 0.01266 A5 -0.02163 A6 0.01015 A7 -0.01003 A8 0.00273 A9 0.00895 A10 0.01269 A11 0.00044 A12 -0.01336 A13 0.00067 A14 0.00762 A15 -0.00841 A16 -0.00221 A17 -0.00435 A18 0.00646 A19 0.00048 A20 -0.00804 A21 0.00743 A22 -0.02012 A23 0.01554 A24 0.00447 A25 -0.00611 A26 0.00394 A27 0.00208 A28 -0.00789 A29 0.00752 A30 0.00059 A31 -0.00246 A32 0.00622 A33 0.00127 A34 -0.00351 A35 0.00654 A36 -0.00764 A37 0.00976 A38 0.01435 A39 -0.00863 A40 -0.00293 A41 -0.02476 A42 0.01342 A43 -0.01660 A44 -0.02804 A45 0.04379 A46 0.01987 A47 -0.01486 A48 -0.00895 A49 -0.02051 A50 -0.02101 A51 -0.00898 A52 0.00916 A53 0.04006 A54 -0.00011 A55 0.00168 A56 0.01176 A57 -0.00316 A58 0.01728 A59 -0.03002 A60 0.00478 A61 -0.00314 A62 -0.02225 A63 0.00679 A64 0.00947 A65 0.01469 A66 -0.00422 A67 0.03756 A68 0.02222 A69 -0.00342 A70 -0.01759 A71 -0.01555 A72 -0.02465 A73 0.00320 A74 0.00353 A75 -0.02737 A76 -0.04433 A77 0.01216 A78 0.05237 A79 0.02093 A80 -0.00591 A81 0.00166 A82 0.03440 A83 -0.02195 A84 -0.03003 A85 -0.00437 A86 -0.00524 A87 -0.02081 A88 0.02162 A89 0.01246 A90 -0.00462 A91 -0.00013 A92 -0.02314 A93 0.02493 A94 0.04225 A95 -0.01094 A96 -0.03329 A97 -0.00451 A98 0.00354 A99 -0.00714 A100 -0.00687 A101 0.02560 A102 -0.01770 A103 -0.01162 A104 -0.02851 A105 0.04764 A106 0.00381 A107 0.00282 A108 0.00781 A109 -0.01277 A110 -0.01201 A111 -0.01206 A112 -0.00663 A113 -0.00656 A114 0.00259 A115 0.00917 A116 -0.02009 A117 0.04002 A118 -0.00796 A119 0.01681 A120 -0.07194 A121 0.00053 A122 0.01760 A123 0.02079 A124 -0.10337 A125 -0.01758 A126 0.00653 A127 0.01485 A128 0.01436 A129 -0.00639 A130 -0.01340 A131 0.01352 A132 0.00682 A133 0.00335 A134 -0.00918 A135 -0.03630 A136 0.02726 A137 -0.00074 A138 0.04771 A139 0.03066 A140 -0.02303 A141 0.02309 A142 -0.07304 D1 -0.02299 D2 0.03196 D3 0.02369 D4 -0.03101 D5 -0.01587 D6 0.04550 D7 0.04470 D8 0.04300 D9 -0.01617 D10 -0.01787 D11 -0.01723 D12 0.00234 D13 0.02992 D14 0.04948 D15 0.01881 D16 0.03880 D17 -0.04100 D18 -0.02101 D19 -0.05850 D20 -0.00133 D21 -0.00619 D22 -0.03000 D23 -0.02077 D24 -0.01215 D25 -0.00116 D26 0.00747 D27 0.00215 D28 -0.01709 D29 -0.03469 D30 -0.00120 D31 -0.01459 D32 0.01889 D33 -0.00195 D34 0.00675 D35 -0.00872 D36 -0.00002 D37 -0.01784 D38 -0.01925 D39 -0.01850 D40 -0.01109 D41 -0.01250 D42 -0.01175 D43 0.02002 D44 -0.01193 D45 0.01205 D46 -0.01989 D47 -0.01749 D48 -0.02959 D49 0.00817 D50 -0.00393 D51 0.01509 D52 0.02849 D53 -0.01017 D54 0.00323 D55 0.00030 D56 -0.00880 D57 0.01251 D58 0.00340 D59 0.01040 D60 0.00866 D61 0.01396 D62 -0.00251 D63 -0.00425 D64 0.00105 D65 -0.03591 D66 0.04358 D67 -0.02699 D68 0.05250 D69 -0.01820 D70 0.01074 D71 -0.01692 D72 0.00110 D73 0.03004 D74 0.00238 D75 0.00389 D76 0.03283 D77 0.00518 D78 0.00067 D79 -0.02385 D80 -0.01356 D81 -0.01553 D82 -0.04004 D83 -0.02976 D84 0.00832 D85 -0.01619 D86 -0.00591 D87 0.05429 D88 0.04173 D89 0.03293 D90 -0.01392 D91 -0.03821 D92 -0.04023 D93 -0.04253 D94 -0.06682 D95 -0.06884 D96 -0.04811 D97 -0.07240 D98 -0.07442 D99 0.05232 D100 0.09748 D101 0.04743 D102 0.07245 D103 0.11761 D104 0.06755 D105 0.08209 D106 0.12726 D107 0.07720 D108 0.20334 D109 0.20441 D110 0.21318 D111 0.03685 D112 0.06224 D113 0.01318 D114 0.00822 D115 0.03360 D116 -0.01545 D117 0.06026 D118 0.08564 D119 0.03659 D120 0.01862 D121 0.02360 D122 -0.01212 D123 0.04301 D124 0.01291 D125 0.04422 D126 0.06022 D127 0.03013 D128 0.06143 D129 0.03655 D130 0.00646 D131 0.03776 D132 -0.04832 D133 -0.02418 D134 -0.03245 D135 -0.08919 D136 -0.08304 D137 -0.05765 D138 -0.07515 D139 -0.06900 D140 -0.04360 D141 -0.09615 D142 -0.09000 D143 -0.06461 D144 0.00686 D145 0.01514 D146 0.03233 D147 -0.11688 D148 -0.12858 D149 -0.12088 D150 -0.17051 D151 -0.18221 D152 -0.17451 D153 -0.12259 D154 -0.13429 D155 -0.12659 D156 -0.04945 D157 -0.01576 D158 -0.05884 D159 0.08274 D160 0.07783 D161 0.05940 D162 0.05449 D163 0.08441 D164 0.07950 D165 0.00219 D166 0.00481 D167 0.02343 D168 -0.04514 D169 -0.06414 D170 0.00138 D171 -0.01762 D172 -0.02499 D173 -0.04399 D174 -0.02146 D175 -0.03500 D176 -0.04579 D177 0.09868 D178 0.10920 D179 0.07813 D180 0.10567 D181 0.11317 D182 0.13732 D183 -0.01668 D184 -0.02573 D185 -0.02402 D186 0.00819 D187 0.01229 D188 -0.00061 D189 0.02165 D190 0.01907 D191 -0.01333 D192 0.07833 D193 0.06870 D194 0.12653 D195 -0.12890 D196 -0.14504 D197 -0.14020 D198 -0.12431 D199 -0.14143 D200 -0.10987 D201 -0.16895 D202 -0.19308 D203 -0.14297 D204 -0.09041 D205 -0.09235 D206 -0.10717 D207 0.02495 D208 0.05457 D209 -0.01914 Cosine: 0.629 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.47775 -1.47775 Cosine: 0.999 > 0.970 Length: 0.984 GDIIS step was calculated using 2 of the last 41 vectors. Maximum step size ( 0.173) exceeded in Quadratic search. -- Step size scaled by 0.038 Iteration 1 RMS(Cart)= 0.04387874 RMS(Int)= 0.00029339 Iteration 2 RMS(Cart)= 0.00056857 RMS(Int)= 0.00001242 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05607 0.00003 -0.00000 0.00025 0.00025 2.05632 R2 2.04061 0.00035 -0.00001 0.00027 0.00026 2.04087 R3 2.05324 -0.00028 -0.00002 0.00024 0.00023 2.05347 R4 2.04222 0.00014 -0.00000 0.00034 0.00033 2.04255 R5 2.05207 -0.00052 -0.00001 -0.00017 -0.00018 2.05189 R6 2.08528 -0.00012 0.00001 -0.00018 -0.00017 2.08511 R7 2.09312 -0.00002 -0.00001 0.00011 0.00010 2.09322 R8 2.07774 0.00001 0.00001 -0.00028 -0.00027 2.07747 R9 2.07487 0.00033 -0.00002 0.00066 0.00064 2.07552 R10 2.07026 -0.00040 -0.00001 -0.00014 -0.00015 2.07012 R11 2.07752 -0.00086 -0.00003 -0.00023 -0.00026 2.07725 R12 2.07173 -0.00009 -0.00001 0.00022 0.00021 2.07194 R13 2.07449 0.00004 0.00002 -0.00067 -0.00065 2.07385 R14 2.07096 -0.00007 -0.00000 -0.00006 -0.00006 2.07090 R15 2.07831 -0.00004 0.00001 -0.00030 -0.00029 2.07802 R16 2.06453 0.00024 -0.00000 0.00045 0.00045 2.06498 R17 2.06656 0.00012 0.00002 -0.00012 -0.00010 2.06646 R18 2.06528 -0.00010 -0.00001 0.00013 0.00012 2.06539 R19 2.06416 -0.00011 -0.00001 0.00005 0.00004 2.06420 R20 1.90858 0.00002 -0.00000 0.00012 0.00011 1.90869 R21 1.91016 0.00066 0.00001 0.00032 0.00033 1.91050 R22 1.90972 0.00019 -0.00001 0.00039 0.00038 1.91010 R23 1.90668 0.00023 -0.00002 0.00048 0.00047 1.90715 R24 1.84854 0.00094 0.00004 -0.00013 -0.00009 1.84845 R25 1.84488 -0.00015 -0.00003 0.00058 0.00055 1.84542 R26 1.85356 0.00205 0.00008 -0.00068 -0.00060 1.85296 R27 2.53011 -0.00006 -0.00001 0.00010 0.00009 2.53020 R28 2.53433 0.00020 -0.00000 0.00023 0.00022 2.53455 R29 2.47080 0.00197 0.00005 -0.00075 -0.00071 2.47010 R30 2.61654 0.00307 0.00004 0.00030 0.00035 2.61688 R31 2.63570 0.00080 0.00003 -0.00023 -0.00020 2.63550 R32 2.66669 0.00005 0.00001 0.00001 0.00002 2.66671 R33 2.62161 -0.00036 -0.00000 -0.00025 -0.00026 2.62135 R34 2.52409 0.00025 0.00003 -0.00026 -0.00023 2.52386 R35 2.62753 -0.00038 -0.00006 0.00054 0.00047 2.62800 R36 2.54553 0.00018 0.00000 0.00003 0.00004 2.54556 R37 2.55968 0.00064 0.00002 -0.00004 -0.00002 2.55966 R38 2.53055 -0.00005 -0.00000 0.00000 -0.00000 2.53054 R39 2.85646 0.00006 -0.00000 -0.00013 -0.00013 2.85633 R40 2.65600 -0.00094 -0.00003 -0.00014 -0.00017 2.65583 R41 2.55598 -0.00020 -0.00002 0.00029 0.00028 2.55625 R42 2.60164 0.00118 0.00005 0.00006 0.00011 2.60175 R43 2.80316 -0.00032 0.00002 -0.00054 -0.00053 2.80263 R44 2.87098 -0.00010 -0.00000 -0.00008 -0.00008 2.87091 R45 2.60713 0.00071 -0.00000 0.00003 0.00002 2.60715 R46 2.32732 -0.00032 -0.00002 0.00033 0.00031 2.32764 R47 2.94345 0.00446 -0.00002 -0.00071 -0.00074 2.94272 R48 2.92944 -0.00071 -0.00002 0.00002 -0.00001 2.92943 R49 2.65348 0.00116 -0.00006 0.00237 0.00231 2.65579 R50 2.93315 -0.00359 0.00000 -0.00179 -0.00181 2.93134 R51 2.89594 0.00315 0.00004 0.00068 0.00073 2.89668 R52 2.66174 -0.00036 0.00006 -0.00048 -0.00042 2.66132 R53 2.90152 0.00134 -0.00003 0.00022 0.00020 2.90172 R54 2.70197 0.00077 0.00008 -0.00129 -0.00121 2.70076 R55 2.93994 0.00202 0.00001 0.00014 0.00013 2.94007 R56 2.65681 0.00410 0.00010 -0.00031 -0.00020 2.65660 R57 2.88404 -0.00530 0.00005 -0.00368 -0.00363 2.88041 R58 2.70822 -0.00342 0.00003 -0.00145 -0.00142 2.70680 R59 2.87304 0.00148 -0.00004 0.00134 0.00130 2.87434 R60 2.70583 -0.00092 -0.00005 0.00037 0.00035 2.70618 R61 2.71696 0.00287 0.00004 -0.00055 -0.00051 2.71646 R62 2.69238 -0.00700 -0.00005 -0.00166 -0.00170 2.69067 R63 2.77354 -0.00059 -0.00008 0.00109 0.00101 2.77455 R64 2.69211 0.00205 0.00005 -0.00022 -0.00016 2.69195 R65 2.73819 -0.00512 0.00001 -0.00156 -0.00155 2.73663 R66 2.75580 0.00306 0.00003 0.00043 0.00046 2.75627 R67 3.03110 -0.00098 -0.00003 -0.00015 -0.00019 3.03091 R68 1.83789 -0.00045 -0.00001 -0.00010 -0.00011 1.83778 R69 3.04005 -0.00213 -0.00008 0.00026 0.00018 3.04023 R70 1.83823 -0.00052 -0.00002 0.00018 0.00016 1.83839 R71 3.01026 0.00083 0.00001 0.00005 0.00007 3.01032 R72 1.83768 -0.00035 -0.00001 -0.00013 -0.00014 1.83754 R73 3.03766 0.00013 -0.00002 -0.00015 -0.00017 3.03749 R74 1.83703 -0.00050 -0.00002 0.00007 0.00006 1.83708 R75 2.81093 0.00042 0.00004 -0.00047 -0.00043 2.81050 R76 2.78948 -0.00124 0.00008 -0.00143 -0.00134 2.78814 R77 2.79165 -0.00082 -0.00001 -0.00020 -0.00022 2.79143 R78 3.02645 -0.00102 -0.00002 -0.00041 -0.00043 3.02602 R79 3.01522 -0.00475 -0.00004 -0.00025 -0.00029 3.01493 R80 3.00942 -0.00095 0.00003 0.00001 0.00004 3.00946 R81 3.07712 -0.00180 0.00008 -0.00222 -0.00214 3.07499 R82 3.10099 -0.00029 0.00006 -0.00014 -0.00008 3.10090 A1 2.02107 -0.00002 0.00000 0.00005 0.00006 2.02113 A2 2.01185 0.00003 0.00000 0.00009 0.00010 2.01194 A3 2.25018 -0.00001 -0.00001 -0.00012 -0.00013 2.25005 A4 2.16270 -0.00024 0.00015 -0.00109 -0.00094 2.16177 A5 2.13829 -0.00021 -0.00013 0.00029 0.00015 2.13844 A6 1.98199 0.00041 -0.00002 0.00083 0.00081 1.98280 A7 2.02922 -0.00020 -0.00004 -0.00020 -0.00024 2.02898 A8 1.93499 0.00150 0.00004 0.00033 0.00037 1.93535 A9 2.31844 -0.00133 0.00001 -0.00014 -0.00013 2.31831 A10 2.21432 0.00008 0.00002 0.00054 0.00055 2.21488 A11 1.83505 0.00021 -0.00002 0.00006 0.00004 1.83509 A12 2.23374 -0.00030 0.00000 -0.00056 -0.00056 2.23318 A13 2.06621 -0.00004 0.00003 -0.00006 -0.00003 2.06618 A14 2.13784 -0.00004 0.00002 -0.00005 -0.00003 2.13781 A15 2.07911 0.00008 -0.00004 0.00010 0.00005 2.07916 A16 2.06279 0.00006 0.00001 -0.00023 -0.00022 2.06258 A17 2.06521 -0.00011 -0.00000 -0.00009 -0.00009 2.06512 A18 2.15506 0.00005 -0.00001 0.00032 0.00030 2.15536 A19 2.14580 0.00008 -0.00000 -0.00015 -0.00015 2.14565 A20 2.00180 -0.00024 -0.00001 0.00016 0.00015 2.00194 A21 2.13545 0.00017 0.00001 -0.00001 0.00001 2.13546 A22 2.07611 -0.00002 0.00002 -0.00101 -0.00099 2.07512 A23 2.03851 0.00004 0.00001 0.00069 0.00070 2.03920 A24 2.16856 -0.00003 -0.00002 0.00031 0.00029 2.16885 A25 2.02652 0.00001 0.00001 -0.00027 -0.00026 2.02626 A26 2.12094 -0.00013 0.00001 -0.00016 -0.00015 2.12079 A27 2.13569 0.00012 -0.00003 0.00043 0.00041 2.13610 A28 2.01671 0.00003 0.00001 -0.00017 -0.00016 2.01655 A29 2.16079 -0.00013 -0.00002 0.00020 0.00018 2.16098 A30 2.10534 0.00010 0.00001 -0.00005 -0.00003 2.10531 A31 1.83109 -0.00000 0.00001 -0.00011 -0.00011 1.83098 A32 1.91855 0.00005 -0.00003 0.00074 0.00071 1.91926 A33 1.93009 -0.00007 0.00001 -0.00036 -0.00034 1.92974 A34 1.92090 -0.00002 0.00001 -0.00033 -0.00032 1.92057 A35 1.94168 -0.00002 -0.00003 0.00059 0.00057 1.94225 A36 1.91989 0.00007 0.00002 -0.00049 -0.00047 1.91942 A37 1.91579 -0.00100 0.00013 -0.00145 -0.00131 1.91448 A38 1.95163 0.00098 -0.00001 0.00039 0.00039 1.95202 A39 1.93488 -0.00081 0.00000 0.00021 0.00021 1.93508 A40 1.78290 -0.00441 -0.00011 -0.00052 -0.00065 1.78224 A41 1.98272 0.00286 -0.00004 -0.00031 -0.00034 1.98237 A42 1.89136 0.00228 0.00001 0.00169 0.00171 1.89307 A43 1.90091 0.00206 0.00003 -0.00104 -0.00100 1.89991 A44 1.90797 -0.00220 0.00001 -0.00053 -0.00051 1.90746 A45 1.88417 -0.00028 -0.00006 0.00363 0.00355 1.88772 A46 1.77445 0.00116 0.00013 -0.00347 -0.00342 1.77103 A47 1.99937 -0.00424 -0.00015 -0.00068 -0.00080 1.99857 A48 1.99322 0.00355 0.00005 0.00159 0.00167 1.99490 A49 1.91372 -0.00186 0.00007 -0.00046 -0.00039 1.91333 A50 1.92362 -0.00025 0.00003 -0.00014 -0.00011 1.92350 A51 1.90286 0.00061 -0.00006 0.00071 0.00065 1.90351 A52 1.80931 0.00090 -0.00022 0.00305 0.00281 1.81211 A53 2.01837 -0.00002 0.00011 -0.00301 -0.00289 2.01547 A54 1.89333 0.00064 0.00006 0.00000 0.00007 1.89340 A55 1.93861 0.00133 -0.00001 0.00182 0.00184 1.94045 A56 1.93823 -0.00059 0.00004 0.00135 0.00142 1.93966 A57 1.95502 -0.00054 -0.00009 0.00059 0.00047 1.95549 A58 1.79279 -0.00066 0.00011 -0.00206 -0.00206 1.79072 A59 1.96052 -0.00430 -0.00027 -0.00059 -0.00084 1.95968 A60 1.87111 0.00490 0.00027 -0.00140 -0.00110 1.87001 A61 1.88275 0.00151 0.00002 0.00001 0.00004 1.88278 A62 1.93116 0.00314 -0.00002 -0.00050 -0.00052 1.93064 A63 1.91723 -0.00144 -0.00006 -0.00007 -0.00012 1.91711 A64 1.98675 0.00040 -0.00022 0.00148 0.00126 1.98801 A65 1.87716 0.00253 0.00000 0.00224 0.00223 1.87939 A66 1.86766 -0.00630 0.00027 -0.00312 -0.00285 1.86481 A67 1.89200 0.00409 0.00008 0.00040 0.00047 1.89247 A68 1.91529 -0.00064 -0.00011 0.00267 0.00255 1.91785 A69 1.92440 -0.00213 0.00002 -0.00107 -0.00105 1.92334 A70 1.99856 -0.00844 -0.00022 0.00249 0.00229 2.00085 A71 1.80645 -0.00072 0.00008 -0.00235 -0.00229 1.80415 A72 1.92420 0.00783 0.00016 -0.00251 -0.00232 1.92188 A73 1.92993 -0.00347 -0.00019 -0.00020 -0.00040 1.92953 A74 1.86549 -0.00032 -0.00009 -0.00037 -0.00045 1.86504 A75 1.95429 0.00256 -0.00002 0.00175 0.00172 1.95601 A76 2.01803 0.01037 0.00023 -0.00075 -0.00052 2.01751 A77 1.80656 -0.00080 -0.00002 0.00115 0.00112 1.80768 A78 1.89097 -0.00834 0.00011 -0.00146 -0.00135 1.88963 A79 1.88611 0.00093 -0.00003 0.00096 0.00095 1.88705 A80 1.92601 -0.00034 0.00005 -0.00078 -0.00075 1.92526 A81 1.90741 -0.00001 -0.00005 0.00164 0.00162 1.90903 A82 1.97439 -0.00048 0.00011 -0.00123 -0.00109 1.97330 A83 1.87249 0.00044 -0.00003 -0.00021 -0.00032 1.87217 A84 1.89595 -0.00050 -0.00007 -0.00026 -0.00030 1.89566 A85 1.91415 -0.00090 -0.00013 0.00125 0.00113 1.91528 A86 1.95570 0.00813 -0.00014 0.00126 0.00112 1.95682 A87 1.85914 0.00920 -0.00005 0.00384 0.00379 1.86293 A88 1.92038 -0.00360 0.00010 -0.00121 -0.00112 1.91926 A89 1.91923 -0.00212 0.00004 -0.00192 -0.00189 1.91734 A90 1.89414 -0.01056 0.00018 -0.00319 -0.00301 1.89113 A91 1.91417 0.00025 -0.00004 0.00125 0.00121 1.91539 A92 1.90846 0.00838 0.00021 -0.00235 -0.00215 1.90631 A93 1.86665 -0.00281 0.00013 -0.00188 -0.00176 1.86489 A94 1.94046 -0.01010 -0.00029 0.00451 0.00423 1.94469 A95 1.88868 0.00115 0.00005 0.00078 0.00083 1.88952 A96 1.94381 0.00332 -0.00005 -0.00248 -0.00254 1.94127 A97 1.93874 -0.00007 0.00000 -0.00024 -0.00024 1.93851 A98 2.06732 0.00021 0.00000 0.00011 0.00012 2.06744 A99 1.82546 -0.00132 -0.00003 -0.00040 -0.00043 1.82503 A100 1.84718 -0.00079 0.00003 -0.00085 -0.00083 1.84635 A101 2.21483 0.00291 0.00019 0.00109 0.00127 2.21610 A102 2.19891 -0.00264 -0.00009 -0.00145 -0.00154 2.19737 A103 2.04767 -0.00012 0.00002 -0.00057 -0.00055 2.04712 A104 2.12355 -0.00094 -0.00008 -0.00014 -0.00022 2.12333 A105 2.04304 0.00114 0.00013 0.00055 0.00068 2.04372 A106 2.06011 -0.00047 -0.00001 0.00028 0.00027 2.06037 A107 2.04841 -0.00039 -0.00004 0.00005 0.00001 2.04842 A108 2.07729 0.00048 -0.00004 0.00056 0.00052 2.07781 A109 2.03870 0.00005 0.00015 -0.00159 -0.00145 2.03724 A110 2.01363 0.00006 0.00014 -0.00139 -0.00127 2.01236 A111 2.11542 -0.00017 0.00014 -0.00116 -0.00104 2.11438 A112 1.95087 -0.00019 0.00001 -0.00009 -0.00008 1.95079 A113 1.94713 -0.00016 0.00000 -0.00042 -0.00042 1.94671 A114 1.99289 0.00006 0.00001 -0.00001 -0.00000 1.99289 A115 1.91197 -0.00014 0.00000 0.00070 0.00070 1.91267 A116 1.93032 0.00230 -0.00008 -0.00067 -0.00077 1.92955 A117 1.88492 -0.00132 0.00001 0.00167 0.00161 1.88652 A118 1.84818 0.00125 -0.00009 0.00438 0.00429 1.85248 A119 1.88745 0.00345 0.00012 0.00114 0.00126 1.88871 A120 1.90827 -0.00500 -0.00055 -0.00071 -0.00125 1.90702 A121 2.13503 -0.00378 0.00008 -0.00493 -0.00485 2.13017 A122 2.14328 -0.04818 -0.00068 -0.00418 -0.00486 2.13841 A123 2.10843 -0.01988 -0.00036 0.00851 0.00815 2.11657 A124 2.22117 -0.01804 0.00006 -0.00172 -0.00166 2.21951 A125 1.79528 -0.00019 0.00001 -0.00073 -0.00072 1.79455 A126 2.02294 0.00046 -0.00000 0.00067 0.00067 2.02361 A127 1.77598 0.00094 -0.00000 0.00134 0.00133 1.77732 A128 2.02037 0.00006 -0.00006 0.00180 0.00174 2.02210 A129 1.78909 0.00050 0.00008 -0.00115 -0.00108 1.78802 A130 2.02390 -0.00155 -0.00001 -0.00203 -0.00204 2.02186 A131 2.00229 0.00063 -0.00007 0.00104 0.00097 2.00326 A132 1.80366 0.00302 0.00017 -0.00206 -0.00188 1.80178 A133 1.79078 -0.00532 0.00014 -0.00056 -0.00042 1.79036 A134 2.04503 -0.01151 -0.00011 0.00019 0.00009 2.04512 A135 1.98820 -0.00538 -0.00002 -0.00113 -0.00115 1.98705 A136 1.80298 0.02136 -0.00006 0.00247 0.00241 1.80538 A137 2.02995 -0.00079 -0.00001 0.00090 0.00089 2.03084 A138 1.80434 0.01639 0.00001 0.00202 0.00203 1.80637 A139 1.70256 0.00186 0.00008 0.00104 0.00112 1.70368 A140 2.05856 -0.00768 -0.00002 -0.00193 -0.00195 2.05661 A141 2.00383 0.00612 -0.00005 -0.00016 -0.00022 2.00361 A142 1.81763 -0.01475 0.00001 -0.00140 -0.00139 1.81625 D1 3.13979 -0.00039 0.00005 -0.00085 -0.00080 3.13899 D2 -0.01698 -0.00040 -0.00000 0.00150 0.00150 -0.01548 D3 3.13905 0.00006 -0.00003 0.00128 0.00124 3.14029 D4 0.01257 0.00007 0.00002 -0.00107 -0.00105 0.01152 D5 -3.10544 0.00119 -0.00010 0.00104 0.00094 -3.10450 D6 0.01495 -0.00086 -0.00007 0.00225 0.00218 0.01714 D7 3.10779 -0.00128 0.00007 -0.00319 -0.00313 3.10466 D8 0.18215 0.00165 -0.00052 0.00284 0.00232 0.18446 D9 -0.01294 0.00074 0.00004 -0.00437 -0.00433 -0.01727 D10 -2.93859 0.00367 -0.00055 0.00166 0.00111 -2.93747 D11 0.02272 0.00024 0.00007 -0.00037 -0.00030 0.02242 D12 -3.10704 0.00052 -0.00004 -0.00317 -0.00322 -3.11025 D13 3.13363 -0.00049 0.00006 -0.00054 -0.00049 3.13315 D14 0.00388 -0.00021 -0.00005 -0.00335 -0.00340 0.00048 D15 -0.02626 -0.00058 -0.00004 0.00087 0.00083 -0.02543 D16 3.12236 -0.00081 -0.00007 0.00252 0.00245 3.12481 D17 -3.12876 0.00029 -0.00003 0.00109 0.00106 -3.12770 D18 0.01986 0.00005 -0.00006 0.00273 0.00267 0.02254 D19 -0.01140 0.00065 0.00007 0.00078 0.00085 -0.01055 D20 3.09267 -0.00020 0.00006 0.00057 0.00062 3.09329 D21 -0.00202 0.00022 -0.00004 -0.00072 -0.00076 -0.00278 D22 3.12507 -0.00011 0.00009 0.00273 0.00281 3.12789 D23 0.00485 -0.00028 0.00001 0.00442 0.00443 0.00928 D24 2.93305 -0.00229 0.00064 -0.00113 -0.00048 2.93257 D25 -3.12473 -0.00000 -0.00010 0.00156 0.00147 -3.12326 D26 -0.19652 -0.00201 0.00053 -0.00399 -0.00345 -0.19997 D27 0.01109 0.00046 0.00001 -0.00026 -0.00025 0.01084 D28 -3.13730 0.00068 0.00004 -0.00184 -0.00181 -3.13910 D29 -2.94897 0.00021 0.00006 -0.00227 -0.00221 -2.95118 D30 -0.27560 -0.00078 -0.00016 -0.00019 -0.00035 -0.27595 D31 0.19971 -0.00003 0.00003 -0.00061 -0.00058 0.19912 D32 2.87307 -0.00102 -0.00019 0.00146 0.00128 2.87435 D33 -0.00132 0.00001 0.00002 -0.00034 -0.00032 -0.00163 D34 -3.12415 -0.00001 0.00003 -0.00065 -0.00062 -3.12477 D35 3.12308 0.00001 0.00004 -0.00075 -0.00071 3.12236 D36 0.00024 -0.00002 0.00005 -0.00107 -0.00102 -0.00078 D37 -0.89538 -0.00000 -0.00016 0.00249 0.00233 -0.89304 D38 1.11305 0.00001 -0.00016 0.00259 0.00243 1.11547 D39 -3.02471 0.00001 -0.00017 0.00278 0.00261 -3.02211 D40 2.26344 0.00000 -0.00018 0.00291 0.00273 2.26617 D41 -2.01133 0.00001 -0.00018 0.00301 0.00282 -2.00850 D42 0.13410 0.00001 -0.00019 0.00320 0.00300 0.13711 D43 3.00658 0.00005 0.00013 -0.00173 -0.00160 3.00498 D44 0.26690 -0.00046 -0.00013 -0.00140 -0.00152 0.26538 D45 -0.15233 0.00008 0.00012 -0.00145 -0.00133 -0.15366 D46 -2.89201 -0.00043 -0.00014 -0.00111 -0.00125 -2.89326 D47 -0.00686 -0.00016 -0.00008 0.00048 0.00040 -0.00646 D48 3.12624 -0.00008 0.00000 0.00003 0.00003 3.12627 D49 3.14008 -0.00006 -0.00011 0.00144 0.00132 3.14140 D50 -0.01001 0.00002 -0.00003 0.00099 0.00096 -0.00905 D51 -2.97854 0.00004 -0.00017 0.00244 0.00227 -2.97627 D52 -0.22010 0.00005 0.00003 0.00197 0.00200 -0.21810 D53 0.15781 -0.00007 -0.00013 0.00149 0.00136 0.15917 D54 2.91625 -0.00005 0.00007 0.00102 0.00109 2.91734 D55 3.13919 0.00015 0.00002 0.00235 0.00237 3.14156 D56 0.02570 0.00024 -0.00004 0.00280 0.00277 0.02847 D57 0.00617 0.00007 -0.00006 0.00280 0.00274 0.00891 D58 -3.10732 0.00016 -0.00012 0.00326 0.00314 -3.10418 D59 -2.25145 -0.00003 0.00019 -0.00346 -0.00327 -2.25472 D60 2.00419 0.00004 0.00019 -0.00346 -0.00327 2.00092 D61 -0.12898 0.00003 0.00018 -0.00310 -0.00292 -0.13189 D62 0.88112 0.00006 0.00028 -0.00394 -0.00366 0.87745 D63 -1.14643 0.00012 0.00028 -0.00395 -0.00366 -1.15010 D64 3.00359 0.00012 0.00027 -0.00358 -0.00331 3.00028 D65 2.97370 0.00005 0.00027 -0.00223 -0.00196 2.97175 D66 0.34596 0.00015 -0.00062 0.00676 0.00613 0.35209 D67 -0.19503 -0.00004 0.00033 -0.00266 -0.00233 -0.19736 D68 -2.82277 0.00006 -0.00056 0.00632 0.00576 -2.81702 D69 -0.48043 0.00093 -0.00099 0.01366 0.01267 -0.46776 D70 -2.53419 0.00160 -0.00094 0.01242 0.01148 -2.52271 D71 1.67917 0.00022 -0.00092 0.01197 0.01105 1.69023 D72 1.59262 -0.00071 -0.00100 0.01319 0.01219 1.60481 D73 -0.46114 -0.00004 -0.00095 0.01196 0.01101 -0.45013 D74 -2.53096 -0.00142 -0.00093 0.01151 0.01058 -2.52038 D75 -2.65766 0.00067 -0.00107 0.01474 0.01367 -2.64399 D76 1.57177 0.00134 -0.00102 0.01350 0.01248 1.58425 D77 -0.49806 -0.00005 -0.00100 0.01306 0.01205 -0.48600 D78 -2.01746 -0.00114 0.00097 -0.01235 -0.01138 -2.02884 D79 0.13269 0.00429 0.00082 -0.01198 -0.01117 0.12152 D80 2.19861 -0.00162 0.00103 -0.01348 -0.01246 2.18614 D81 2.21822 0.00206 0.00088 -0.01054 -0.00967 2.20855 D82 -1.91482 0.00749 0.00072 -0.01018 -0.00945 -1.92427 D83 0.15110 0.00158 0.00093 -0.01168 -0.01075 0.14036 D84 0.12033 0.00004 0.00098 -0.01068 -0.00970 0.11063 D85 2.27047 0.00546 0.00082 -0.01031 -0.00948 2.26099 D86 -1.94679 -0.00044 0.00103 -0.01181 -0.01078 -1.95757 D87 -0.80552 0.00034 -0.00018 0.00564 0.00546 -0.80006 D88 1.36141 0.00055 -0.00003 0.00365 0.00363 1.36504 D89 -2.95347 -0.00189 -0.00018 0.00389 0.00370 -2.94978 D90 0.52343 0.00014 -0.00074 0.02683 0.02609 0.54952 D91 -1.54989 0.00058 -0.00083 0.02555 0.02472 -1.52517 D92 2.72844 -0.00288 -0.00109 0.02859 0.02752 2.75596 D93 2.53633 -0.00098 -0.00065 0.02418 0.02351 2.55984 D94 0.46301 -0.00054 -0.00075 0.02290 0.02214 0.48515 D95 -1.54184 -0.00400 -0.00100 0.02594 0.02493 -1.51691 D96 -1.58817 0.00184 -0.00058 0.02338 0.02278 -1.56538 D97 2.62170 0.00228 -0.00068 0.02210 0.02142 2.64312 D98 0.61685 -0.00119 -0.00093 0.02514 0.02421 0.64106 D99 -2.93202 -0.00041 0.00070 -0.01799 -0.01730 -2.94932 D100 -0.78738 -0.00397 0.00047 -0.01250 -0.01203 -0.79941 D101 1.30776 0.00058 0.00061 -0.01578 -0.01517 1.29259 D102 1.34346 -0.00244 0.00060 -0.01493 -0.01433 1.32913 D103 -2.79508 -0.00600 0.00037 -0.00944 -0.00906 -2.80414 D104 -0.69994 -0.00145 0.00051 -0.01272 -0.01220 -0.71214 D105 -0.81938 0.00002 0.00067 -0.01262 -0.01194 -0.83133 D106 1.32526 -0.00353 0.00044 -0.00712 -0.00668 1.31858 D107 -2.86278 0.00102 0.00058 -0.01040 -0.00982 -2.87260 D108 2.44977 0.00056 -0.00067 0.02224 0.02157 2.47134 D109 -1.71262 0.00020 -0.00078 0.02312 0.02237 -1.69025 D110 0.32400 0.00124 -0.00068 0.01921 0.01850 0.34250 D111 2.76031 0.00053 0.00085 -0.01139 -0.01053 2.74977 D112 0.63779 -0.00393 0.00095 -0.01019 -0.00924 0.62856 D113 -1.42708 0.00136 0.00071 -0.00877 -0.00806 -1.43514 D114 -1.47602 -0.00126 0.00083 -0.01035 -0.00952 -1.48554 D115 2.68465 -0.00572 0.00093 -0.00915 -0.00823 2.67643 D116 0.61978 -0.00042 0.00069 -0.00773 -0.00705 0.61273 D117 0.67817 -0.00046 0.00087 -0.01217 -0.01130 0.66687 D118 -1.44435 -0.00491 0.00097 -0.01097 -0.01000 -1.45435 D119 2.77396 0.00038 0.00073 -0.00955 -0.00883 2.76514 D120 1.10427 0.00100 0.00129 -0.02322 -0.02193 1.08234 D121 -1.06100 0.00300 0.00115 -0.02095 -0.01980 -1.08080 D122 -3.08379 0.00143 0.00132 -0.02298 -0.02165 -3.10544 D123 2.07357 -0.00008 0.00078 -0.02982 -0.02903 2.04454 D124 -0.06419 0.00001 0.00066 -0.02871 -0.02804 -0.09224 D125 -2.15477 0.00063 0.00069 -0.02750 -0.02680 -2.18157 D126 -2.13603 0.00082 0.00084 -0.02822 -0.02737 -2.16340 D127 2.00939 0.00091 0.00072 -0.02710 -0.02638 1.98301 D128 -0.08119 0.00153 0.00076 -0.02590 -0.02515 -0.10633 D129 -0.06727 -0.00226 0.00070 -0.03046 -0.02976 -0.09703 D130 -2.20503 -0.00218 0.00058 -0.02934 -0.02877 -2.23381 D131 1.98758 -0.00155 0.00061 -0.02814 -0.02754 1.96004 D132 1.34941 -0.00122 0.00142 -0.02936 -0.02794 1.32147 D133 -0.84671 0.00085 0.00174 -0.03180 -0.03012 -0.87683 D134 -2.80338 0.00100 0.00159 -0.02826 -0.02662 -2.83000 D135 0.97266 0.00143 -0.00004 -0.01682 -0.01686 0.95580 D136 3.10712 0.00331 -0.00022 -0.01521 -0.01544 3.09168 D137 -1.07538 -0.00799 -0.00001 -0.02027 -0.02027 -1.09565 D138 -1.15086 -0.00320 0.00011 -0.01752 -0.01742 -1.16828 D139 0.98360 -0.00131 -0.00008 -0.01592 -0.01600 0.96760 D140 3.08429 -0.01261 0.00014 -0.02097 -0.02083 3.06345 D141 3.06097 -0.00236 0.00005 -0.01908 -0.01902 3.04195 D142 -1.08775 -0.00047 -0.00013 -0.01747 -0.01760 -1.10536 D143 1.01293 -0.01177 0.00008 -0.02253 -0.02244 0.99049 D144 -1.79367 -0.00414 -0.00056 0.00588 0.00532 -1.78835 D145 0.25110 -0.00167 -0.00057 0.00713 0.00657 0.25767 D146 2.39227 -0.00336 -0.00067 0.00838 0.00770 2.39997 D147 -2.40089 -0.00343 -0.00090 0.00433 0.00343 -2.39746 D148 1.76615 -0.00280 -0.00080 0.00142 0.00062 1.76676 D149 -0.34168 0.00040 -0.00063 -0.00097 -0.00160 -0.34328 D150 1.75028 -0.00231 -0.00076 -0.00001 -0.00079 1.74950 D151 -0.36586 -0.00167 -0.00067 -0.00292 -0.00360 -0.36946 D152 -2.47369 0.00153 -0.00050 -0.00531 -0.00582 -2.47951 D153 -0.27799 -0.00143 -0.00084 0.00312 0.00228 -0.27571 D154 -2.39413 -0.00079 -0.00075 0.00021 -0.00053 -2.39467 D155 1.78123 0.00241 -0.00058 -0.00219 -0.00275 1.77847 D156 -1.33884 -0.00214 -0.00017 -0.00240 -0.00258 -1.34142 D157 0.68169 0.00126 -0.00002 -0.00365 -0.00370 0.67798 D158 2.82685 -0.00508 -0.00015 -0.00340 -0.00356 2.82329 D159 -3.02926 -0.00481 -0.00091 0.00084 -0.00007 -3.02933 D160 0.36994 -0.00175 -0.00163 0.00787 0.00623 0.37617 D161 -0.87256 -0.00250 -0.00106 -0.00022 -0.00129 -0.87385 D162 2.52664 0.00057 -0.00179 0.00681 0.00501 2.53165 D163 1.14492 -0.00308 -0.00089 -0.00023 -0.00112 1.14380 D164 -1.73907 -0.00001 -0.00161 0.00680 0.00519 -1.73388 D165 1.52957 -0.00178 -0.00034 0.00237 0.00203 1.53160 D166 -0.54953 0.00154 -0.00009 0.00105 0.00097 -0.54857 D167 -2.70060 -0.00592 -0.00039 0.00202 0.00163 -2.69896 D168 1.70123 -0.00024 -0.00078 0.01647 0.01569 1.71692 D169 -1.03945 -0.00047 -0.00101 0.01705 0.01603 -1.02342 D170 -2.46657 0.00038 -0.00070 0.01629 0.01562 -2.45096 D171 1.07592 0.00014 -0.00093 0.01687 0.01596 1.09189 D172 -0.38950 0.00029 -0.00071 0.01509 0.01434 -0.37516 D173 -3.13019 0.00005 -0.00095 0.01567 0.01469 -3.11550 D174 1.66745 -0.00112 -0.00055 0.02047 0.01992 1.68738 D175 -0.37346 -0.00245 -0.00048 0.01859 0.01812 -0.35533 D176 -2.51345 -0.00184 -0.00055 0.02035 0.01980 -2.49365 D177 2.25141 0.00776 -0.00083 -0.00385 -0.00468 2.24673 D178 0.17843 0.00466 -0.00067 -0.00652 -0.00719 0.17124 D179 -1.92297 0.01687 -0.00093 -0.00191 -0.00284 -1.92581 D180 -2.00639 -0.00907 0.00109 -0.01429 -0.01319 -2.01958 D181 0.05463 -0.00969 0.00114 -0.01342 -0.01228 0.04235 D182 2.19255 -0.01942 0.00078 -0.00884 -0.00806 2.18449 D183 2.93670 -0.00033 -0.00005 0.00174 0.00169 2.93838 D184 0.71431 -0.00056 0.00001 -0.00045 -0.00044 0.71387 D185 -1.49770 0.00042 0.00003 0.00070 0.00073 -1.49697 D186 -1.65629 0.00021 -0.00019 0.00297 0.00278 -1.65352 D187 0.56773 0.00069 -0.00022 0.00444 0.00422 0.57195 D188 2.78817 -0.00088 -0.00021 0.00210 0.00189 2.79006 D189 3.14030 -0.00069 -0.00003 0.00022 0.00019 3.14049 D190 0.89324 0.01138 0.00002 0.00087 0.00089 0.89413 D191 -0.97738 -0.01078 -0.00001 -0.00097 -0.00098 -0.97836 D192 0.12221 -0.00179 -0.00050 0.00891 0.00841 0.13062 D193 -2.16276 -0.00502 -0.00048 0.00909 0.00861 -2.15414 D194 2.26075 0.00649 -0.00052 0.00983 0.00932 2.27007 D195 -3.13398 0.00064 -0.00001 0.00658 0.00657 -3.12742 D196 -1.28037 0.00085 0.00002 0.00586 0.00589 -1.27448 D197 0.93782 0.00031 0.00000 0.00596 0.00597 0.94379 D198 2.60238 -0.00521 0.00149 -0.01097 -0.00948 2.59291 D199 0.38196 -0.00061 0.00151 -0.01078 -0.00927 0.37270 D200 -1.81941 -0.00317 0.00167 -0.01143 -0.00977 -1.82917 D201 2.39985 -0.00301 0.00105 -0.01079 -0.00974 2.39011 D202 0.13209 -0.01075 0.00106 -0.01236 -0.01129 0.12080 D203 -2.11198 -0.00035 0.00114 -0.00947 -0.00833 -2.12031 D204 -2.26915 -0.00458 -0.00058 0.00158 0.00100 -2.26815 D205 -0.09433 -0.01059 -0.00059 0.00184 0.00125 -0.09308 D206 2.14289 -0.01270 -0.00079 0.00321 0.00241 2.14531 D207 2.95283 -0.01402 -0.00045 0.00559 0.00514 2.95797 D208 -1.17264 -0.01091 -0.00044 0.00726 0.00682 -1.16582 D209 1.10434 -0.02873 -0.00049 0.00345 0.00296 1.10729 Item Value Threshold Converged? Maximum Force 0.048180 0.002500 NO RMS Force 0.004675 0.001667 NO Maximum Displacement 0.166733 0.010000 NO RMS Displacement 0.043942 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.540118 -4.569191 4.135491 2 1 0 1.468698 -0.881414 -1.034913 3 1 0 -8.532364 1.536961 -1.018583 4 1 0 -6.179390 1.966351 -0.533982 5 1 0 -5.327153 -2.117926 -0.222982 6 1 0 -9.288082 -0.840478 -0.469572 7 1 0 -8.751242 -0.832092 -2.138411 8 1 0 5.141919 1.268883 -1.268144 9 1 0 -2.738354 0.870573 -2.266823 10 1 0 3.672808 -0.553101 -1.414095 11 1 0 -3.520657 -1.207345 -1.436466 12 1 0 4.959553 1.540306 1.601596 13 1 0 -2.022178 1.609634 0.605069 14 1 0 4.392931 -1.505714 1.399714 15 1 0 -4.264887 -0.091938 1.129919 16 1 0 4.137819 3.351400 0.080287 17 1 0 2.868070 2.251420 -0.531870 18 1 0 -3.297206 3.608316 -1.171999 19 1 0 -1.657263 3.132813 -1.700039 20 1 0 -1.623952 -4.877152 2.522192 21 1 0 -1.734306 -3.797393 1.171413 22 1 0 -9.079238 -4.531332 -1.025813 23 1 0 -9.533174 -2.928405 -1.452750 24 1 0 7.010914 0.267257 -0.653789 25 1 0 -0.459765 0.729817 -0.691488 26 1 0 -1.519037 -1.475321 -0.044105 27 6 0 2.052210 -4.112274 3.276855 28 6 0 1.445744 -1.593787 -0.223523 29 6 0 0.793564 -3.048648 1.191692 30 6 0 2.103417 -2.736250 1.554635 31 6 0 0.119455 -3.971070 2.020003 32 6 0 -7.848281 0.699159 -0.914052 33 6 0 -6.562608 0.962074 -0.647356 34 6 0 -6.051958 -1.352551 -0.483455 35 6 0 -7.326177 -1.721842 -0.747679 36 6 0 -7.615672 -3.173881 -0.662079 37 6 0 -8.392872 -0.698671 -1.098827 38 6 0 5.151917 0.656169 -0.355427 39 6 0 -2.313262 0.627196 -1.283784 40 6 0 4.413493 -0.689347 -0.618575 41 6 0 -3.127393 -0.536361 -0.659650 42 6 0 4.291572 1.284644 0.770584 43 6 0 -2.613615 1.768508 -0.305601 44 6 0 3.711741 -0.989507 0.713824 45 6 0 -4.279436 0.210030 0.072651 46 6 0 3.492590 2.505325 0.329120 47 6 0 -2.350842 3.161647 -0.856655 48 7 0 2.790536 -3.234885 2.585639 49 7 0 0.785254 -4.498375 3.065573 50 7 0 0.405554 -2.328294 0.071540 51 7 0 2.523622 -1.793512 0.622613 52 7 0 -5.599384 -0.052638 -0.514240 53 7 0 -1.161714 -4.349224 1.795692 54 7 0 -8.918485 -3.537681 -0.933653 55 8 0 6.872379 -3.246742 -2.160205 56 8 0 5.103845 -2.003085 -3.437507 57 8 0 0.710183 2.544455 2.952826 58 8 0 -0.714007 6.282876 0.502678 59 8 0 -6.781008 -4.021603 -0.342916 60 8 0 7.099073 -0.646670 -2.404761 61 8 0 0.499150 1.777006 0.492934 62 8 0 0.193339 4.737873 -1.411399 63 8 0 3.342951 0.298860 1.194903 64 8 0 -4.008220 1.605130 -0.024256 65 8 0 6.462893 0.493595 0.124179 66 8 0 -0.941917 0.355393 -1.453720 67 8 0 -2.397089 -1.233040 0.318925 68 8 0 5.253702 -1.797567 -0.947890 69 8 0 2.658016 2.928223 1.434480 70 8 0 -1.790230 4.037128 0.166392 71 8 0 0.545782 4.292158 1.154742 72 15 0 6.177431 -1.804399 -2.255884 73 15 0 1.070099 2.774421 1.418157 74 15 0 -0.417706 4.809911 -0.068478 75 1 0 7.671663 -3.226029 -1.606583 76 1 0 5.461324 -1.718624 -4.296403 77 1 0 1.091563 3.205972 3.554889 78 1 0 -0.546419 6.941706 -0.192245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679625 0.0323857 0.0254528 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7549.3800841424 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63211427 A.U. after 12 cycles Convg = 0.2189D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.036847388 RMS 0.004048765 Step number 42 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.41D-01 RLast= 1.73D-01 DXMaxT set to 1.73D-01 Eigenvalues --- -0.14337 0.00039 0.00387 0.00448 0.00491 Eigenvalues --- 0.00645 0.00682 0.00869 0.01036 0.01339 Eigenvalues --- 0.01472 0.01524 0.01791 0.01832 0.01915 Eigenvalues --- 0.01988 0.02017 0.02141 0.02176 0.02228 Eigenvalues --- 0.02282 0.02295 0.02323 0.02336 0.02430 Eigenvalues --- 0.02467 0.02568 0.02607 0.02713 0.02764 Eigenvalues --- 0.02876 0.02913 0.03024 0.03176 0.03201 Eigenvalues --- 0.03416 0.03510 0.03689 0.03877 0.03904 Eigenvalues --- 0.04083 0.04155 0.04305 0.04380 0.04695 Eigenvalues --- 0.04798 0.04892 0.04947 0.05090 0.05111 Eigenvalues --- 0.05157 0.05180 0.05338 0.05489 0.05503 Eigenvalues --- 0.05513 0.05522 0.05591 0.05609 0.05694 Eigenvalues --- 0.05756 0.05868 0.05991 0.06023 0.06092 Eigenvalues --- 0.06284 0.06571 0.06921 0.07128 0.07575 Eigenvalues --- 0.07803 0.07963 0.08133 0.08458 0.08558 Eigenvalues --- 0.09928 0.10394 0.10895 0.11040 0.11123 Eigenvalues --- 0.11743 0.12121 0.12284 0.13268 0.13680 Eigenvalues --- 0.14227 0.14296 0.14398 0.14522 0.15049 Eigenvalues --- 0.15135 0.15341 0.15550 0.15904 0.15940 Eigenvalues --- 0.15958 0.15990 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16004 0.16010 0.16025 0.16061 Eigenvalues --- 0.16155 0.16332 0.16489 0.16882 0.17176 Eigenvalues --- 0.17743 0.18392 0.18561 0.19034 0.19338 Eigenvalues --- 0.19869 0.19981 0.20333 0.21055 0.21418 Eigenvalues --- 0.21678 0.21768 0.21970 0.22220 0.22586 Eigenvalues --- 0.22722 0.22915 0.23162 0.23347 0.23472 Eigenvalues --- 0.23716 0.24202 0.24458 0.24593 0.24937 Eigenvalues --- 0.24979 0.25021 0.25029 0.25134 0.25445 Eigenvalues --- 0.25606 0.26033 0.26321 0.27397 0.27876 Eigenvalues --- 0.28106 0.28553 0.28934 0.29287 0.30847 Eigenvalues --- 0.33854 0.33937 0.34064 0.34101 0.34117 Eigenvalues --- 0.34233 0.34248 0.34282 0.34323 0.34347 Eigenvalues --- 0.34376 0.34428 0.34484 0.34613 0.34654 Eigenvalues --- 0.36944 0.37196 0.37912 0.38274 0.39332 Eigenvalues --- 0.39830 0.40171 0.40234 0.41372 0.41682 Eigenvalues --- 0.43083 0.43319 0.43898 0.44513 0.44675 Eigenvalues --- 0.48394 0.48548 0.48819 0.49389 0.50053 Eigenvalues --- 0.50210 0.50537 0.50968 0.51333 0.51781 Eigenvalues --- 0.51952 0.52567 0.53089 0.53351 0.54718 Eigenvalues --- 0.55380 0.55747 0.55955 0.56453 0.57363 Eigenvalues --- 0.58844 0.60843 0.61076 0.61132 0.61848 Eigenvalues --- 0.62268 0.64460 0.64990 0.71413 0.76672 Eigenvalues --- 0.76809 0.76839 0.78002 0.86021 0.90757 Eigenvalues --- 0.92972 0.94498 0.94960 0.95849 0.99106 Eigenvalues --- 0.99392 0.99573 1.00102 1.00887 1.01133 Eigenvalues --- 1.48386 2.01917 5.226311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.143370 Eigenvector: 1 R1 0.00487 R2 -0.00296 R3 0.00545 R4 0.00799 R5 -0.00079 R6 -0.00191 R7 0.00019 R8 -0.00727 R9 0.00727 R10 -0.00273 R11 -0.01000 R12 0.00285 R13 -0.00224 R14 -0.00213 R15 -0.00251 R16 -0.00094 R17 0.00141 R18 0.00047 R19 0.00015 R20 0.00454 R21 0.00721 R22 0.00707 R23 0.00782 R24 -0.00073 R25 0.00233 R26 0.01670 R27 -0.00038 R28 -0.00234 R29 -0.00385 R30 -0.00065 R31 0.00029 R32 0.00526 R33 0.00922 R34 -0.00383 R35 0.00493 R36 0.00154 R37 0.00116 R38 -0.00194 R39 0.00059 R40 -0.00225 R41 0.00456 R42 0.00529 R43 -0.00111 R44 -0.00090 R45 0.00842 R46 0.00025 R47 -0.01470 R48 -0.00776 R49 0.00447 R50 0.01926 R51 0.01246 R52 0.03621 R53 -0.01388 R54 0.00620 R55 0.00865 R56 -0.01508 R57 0.02847 R58 0.00694 R59 0.02758 R60 0.01313 R61 -0.00271 R62 0.00686 R63 0.00760 R64 -0.00958 R65 0.00310 R66 -0.01195 R67 0.00207 R68 0.00181 R69 -0.00281 R70 0.00450 R71 -0.00172 R72 0.00159 R73 0.00116 R74 0.00295 R75 0.00248 R76 0.00580 R77 -0.00021 R78 -0.00877 R79 -0.00904 R80 0.01009 R81 -0.00683 R82 -0.01654 A1 -0.00002 A2 0.00143 A3 -0.00091 A4 0.01454 A5 -0.01999 A6 0.00655 A7 -0.00797 A8 -0.00077 A9 0.01033 A10 0.01025 A11 0.00098 A12 -0.01142 A13 -0.00058 A14 0.00842 A15 -0.00796 A16 -0.00139 A17 -0.00389 A18 0.00519 A19 0.00198 A20 -0.00845 A21 0.00635 A22 -0.01714 A23 0.01242 A24 0.00458 A25 -0.00541 A26 0.00290 A27 0.00242 A28 -0.00705 A29 0.00683 A30 0.00044 A31 -0.00194 A32 0.00432 A33 0.00245 A34 -0.00291 A35 0.00469 A36 -0.00627 A37 0.00773 A38 0.01308 A39 -0.00843 A40 0.00532 A41 -0.02586 A42 0.00979 A43 -0.01631 A44 -0.02454 A45 0.03812 A46 0.01953 A47 -0.00440 A48 -0.01664 A49 -0.02075 A50 -0.01954 A51 -0.01001 A52 0.00672 A53 0.04313 A54 -0.00089 A55 -0.00044 A56 0.01380 A57 -0.00414 A58 0.01919 A59 -0.02525 A60 -0.00067 A61 -0.00544 A62 -0.02078 A63 0.01000 A64 0.01038 A65 0.00677 A66 0.00030 A67 0.03427 A68 0.01600 A69 -0.00002 A70 -0.01170 A71 -0.01343 A72 -0.02612 A73 0.00586 A74 0.00712 A75 -0.03338 A76 -0.05119 A77 0.01259 A78 0.05805 A79 0.01789 A80 -0.00498 A81 0.00012 A82 0.03678 A83 -0.02230 A84 -0.02854 A85 -0.00576 A86 -0.00512 A87 -0.03714 A88 0.02034 A89 0.01781 A90 0.00905 A91 0.00064 A92 -0.02327 A93 0.02929 A94 0.03966 A95 -0.01383 A96 -0.03261 A97 -0.00376 A98 0.00360 A99 -0.00391 A100 -0.00340 A101 0.01193 A102 -0.00773 A103 -0.00954 A104 -0.02039 A105 0.03773 A106 0.00230 A107 0.00313 A108 0.00687 A109 -0.01272 A110 -0.01238 A111 -0.01389 A112 -0.00646 A113 -0.00444 A114 0.00218 A115 0.00761 A116 -0.01542 A117 0.04172 A118 -0.02212 A119 0.00619 A120 -0.05214 A121 0.00742 A122 0.06215 A123 0.00606 A124 -0.11101 A125 -0.01363 A126 0.00464 A127 0.01114 A128 0.00954 A129 -0.00428 A130 -0.00858 A131 0.00966 A132 0.01155 A133 0.00671 A134 -0.00633 A135 -0.03125 A136 0.01453 A137 -0.00378 A138 0.03691 A139 0.02806 A140 -0.01187 A141 0.02185 A142 -0.06919 D1 -0.02150 D2 0.02816 D3 0.02100 D4 -0.02843 D5 -0.01776 D6 0.04313 D7 0.04913 D8 0.04693 D9 -0.01128 D10 -0.01348 D11 -0.01484 D12 0.00795 D13 0.03068 D14 0.05347 D15 0.01515 D16 0.03231 D17 -0.04247 D18 -0.02531 D19 -0.05960 D20 -0.00442 D21 -0.00509 D22 -0.03288 D23 -0.02586 D24 -0.02046 D25 -0.00290 D26 0.00250 D27 0.00365 D28 -0.01284 D29 -0.03252 D30 -0.00413 D31 -0.01528 D32 0.01311 D33 -0.00095 D34 0.00725 D35 -0.00735 D36 0.00086 D37 -0.01721 D38 -0.01874 D39 -0.01900 D40 -0.01083 D41 -0.01236 D42 -0.01262 D43 0.01945 D44 -0.01098 D45 0.01196 D46 -0.01847 D47 -0.01703 D48 -0.02843 D49 0.00835 D50 -0.00305 D51 0.01409 D52 0.03010 D53 -0.01090 D54 0.00511 D55 0.00091 D56 -0.00787 D57 0.01242 D58 0.00363 D59 0.01104 D60 0.00905 D61 0.01390 D62 -0.00112 D63 -0.00311 D64 0.00174 D65 -0.03679 D66 0.04561 D67 -0.02819 D68 0.05421 D69 -0.01905 D70 0.00969 D71 -0.01707 D72 0.00221 D73 0.03095 D74 0.00418 D75 0.00511 D76 0.03385 D77 0.00709 D78 0.00208 D79 -0.02165 D80 -0.01046 D81 -0.01577 D82 -0.03950 D83 -0.02831 D84 0.00675 D85 -0.01698 D86 -0.00580 D87 0.05410 D88 0.03821 D89 0.03660 D90 -0.01538 D91 -0.04218 D92 -0.04105 D93 -0.04002 D94 -0.06682 D95 -0.06569 D96 -0.04952 D97 -0.07632 D98 -0.07519 D99 0.06085 D100 0.09978 D101 0.05257 D102 0.07934 D103 0.11827 D104 0.07106 D105 0.08056 D106 0.11949 D107 0.07228 D108 0.20466 D109 0.20886 D110 0.21922 D111 0.03719 D112 0.06066 D113 0.00801 D114 0.00755 D115 0.03102 D116 -0.02163 D117 0.06147 D118 0.08494 D119 0.03229 D120 0.02495 D121 0.02885 D122 -0.00508 D123 0.04577 D124 0.01515 D125 0.04338 D126 0.06257 D127 0.03195 D128 0.06018 D129 0.04285 D130 0.01223 D131 0.04046 D132 -0.04548 D133 -0.02144 D134 -0.03133 D135 -0.09043 D136 -0.08685 D137 -0.04753 D138 -0.07510 D139 -0.07152 D140 -0.03220 D141 -0.08983 D142 -0.08625 D143 -0.04694 D144 0.00807 D145 0.01088 D146 0.02726 D147 -0.11685 D148 -0.12771 D149 -0.11484 D150 -0.16585 D151 -0.17671 D152 -0.16384 D153 -0.12341 D154 -0.13427 D155 -0.12140 D156 -0.05138 D157 -0.01889 D158 -0.05427 D159 0.08552 D160 0.08163 D161 0.06382 D162 0.05993 D163 0.08919 D164 0.08530 D165 0.00682 D166 0.00909 D167 0.03263 D168 -0.04557 D169 -0.06565 D170 -0.00073 D171 -0.02082 D172 -0.02503 D173 -0.04511 D174 -0.02177 D175 -0.03069 D176 -0.04506 D177 0.11785 D178 0.13654 D179 0.09569 D180 0.12543 D181 0.13470 D182 0.15402 D183 -0.01959 D184 -0.02424 D185 -0.02469 D186 0.00856 D187 0.01013 D188 0.00193 D189 0.02105 D190 0.01373 D191 -0.00751 D192 0.08061 D193 0.06750 D194 0.12422 D195 -0.12897 D196 -0.14142 D197 -0.13801 D198 -0.12526 D199 -0.14315 D200 -0.10976 D201 -0.15299 D202 -0.17175 D203 -0.13214 D204 -0.07246 D205 -0.07390 D206 -0.09145 D207 0.04284 D208 0.06666 D209 0.01022 Cosine: 0.101 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 3.06522 -0.61284 -1.87523 1.01401 0.13124 DIIS coeff's: -0.72241 Cosine: 0.621 > 0.620 Length: 1.098 GDIIS step was calculated using 6 of the last 42 vectors. Maximum step size ( 0.173) exceeded in Quadratic search. -- Step size scaled by 0.305 Iteration 1 RMS(Cart)= 0.06053056 RMS(Int)= 0.00028579 Iteration 2 RMS(Cart)= 0.00100824 RMS(Int)= 0.00003625 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00003625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05632 -0.00007 -0.00004 -0.00008 -0.00013 2.05619 R2 2.04087 0.00026 -0.00017 0.00002 -0.00015 2.04072 R3 2.05347 -0.00035 -0.00010 -0.00020 -0.00030 2.05317 R4 2.04255 -0.00005 -0.00010 -0.00012 -0.00022 2.04233 R5 2.05189 -0.00043 0.00007 -0.00014 -0.00007 2.05182 R6 2.08511 -0.00011 -0.00013 -0.00015 -0.00028 2.08483 R7 2.09322 -0.00002 0.00006 0.00003 0.00009 2.09331 R8 2.07747 -0.00001 0.00005 0.00011 0.00015 2.07763 R9 2.07552 0.00004 0.00004 0.00009 0.00013 2.07565 R10 2.07012 -0.00033 -0.00018 -0.00006 -0.00024 2.06988 R11 2.07725 -0.00071 0.00000 -0.00028 -0.00027 2.07698 R12 2.07194 -0.00006 -0.00003 -0.00009 -0.00013 2.07181 R13 2.07385 -0.00000 0.00013 0.00019 0.00033 2.07417 R14 2.07090 -0.00003 -0.00003 -0.00001 -0.00005 2.07085 R15 2.07802 -0.00004 -0.00012 -0.00006 -0.00018 2.07784 R16 2.06498 0.00007 -0.00013 0.00005 -0.00008 2.06490 R17 2.06646 0.00017 0.00001 -0.00004 -0.00003 2.06644 R18 2.06539 -0.00017 -0.00005 -0.00007 -0.00012 2.06528 R19 2.06420 -0.00011 0.00001 -0.00011 -0.00010 2.06410 R20 1.90869 -0.00004 0.00005 0.00001 0.00007 1.90876 R21 1.91050 0.00067 0.00040 0.00039 0.00079 1.91129 R22 1.91010 0.00008 0.00012 0.00005 0.00017 1.91027 R23 1.90715 0.00009 0.00015 0.00008 0.00024 1.90738 R24 1.84845 0.00070 -0.00011 0.00034 0.00023 1.84868 R25 1.84542 -0.00026 -0.00017 0.00001 -0.00016 1.84526 R26 1.85296 0.00244 0.00104 0.00117 0.00221 1.85516 R27 2.53020 0.00007 0.00009 0.00014 0.00023 2.53043 R28 2.53455 0.00020 -0.00007 0.00005 -0.00002 2.53453 R29 2.47010 0.00127 0.00022 -0.00001 0.00020 2.47030 R30 2.61688 0.00221 -0.00028 0.00016 -0.00010 2.61678 R31 2.63550 0.00122 -0.00003 -0.00014 -0.00018 2.63532 R32 2.66671 -0.00023 0.00013 -0.00022 -0.00009 2.66662 R33 2.62135 -0.00010 -0.00001 -0.00036 -0.00039 2.62095 R34 2.52386 0.00024 -0.00002 0.00004 0.00002 2.52388 R35 2.62800 -0.00044 0.00018 0.00004 0.00023 2.62823 R36 2.54556 0.00020 0.00017 0.00007 0.00025 2.54581 R37 2.55966 0.00043 -0.00012 0.00018 0.00006 2.55972 R38 2.53054 -0.00001 0.00005 -0.00001 0.00005 2.53059 R39 2.85633 0.00008 0.00014 -0.00002 0.00012 2.85645 R40 2.65583 -0.00081 -0.00034 -0.00030 -0.00064 2.65519 R41 2.55625 -0.00028 -0.00004 -0.00007 -0.00011 2.55614 R42 2.60175 0.00098 0.00001 0.00029 0.00030 2.60205 R43 2.80263 -0.00018 -0.00017 -0.00003 -0.00020 2.80243 R44 2.87091 -0.00010 0.00000 -0.00011 -0.00011 2.87079 R45 2.60715 0.00084 0.00060 0.00059 0.00119 2.60834 R46 2.32764 -0.00052 -0.00007 -0.00023 -0.00030 2.32734 R47 2.94272 0.00395 0.00034 -0.00048 -0.00015 2.94256 R48 2.92943 -0.00057 0.00032 -0.00001 0.00031 2.92973 R49 2.65579 0.00005 -0.00042 -0.00013 -0.00055 2.65524 R50 2.93134 -0.00211 -0.00046 -0.00110 -0.00157 2.92977 R51 2.89668 0.00199 0.00020 -0.00041 -0.00015 2.89652 R52 2.66132 0.00041 -0.00007 -0.00038 -0.00045 2.66088 R53 2.90172 0.00073 0.00003 -0.00051 -0.00049 2.90123 R54 2.70076 0.00125 -0.00014 0.00059 0.00045 2.70121 R55 2.94007 0.00140 0.00013 -0.00047 -0.00038 2.93969 R56 2.65660 0.00467 0.00036 0.00139 0.00175 2.65835 R57 2.88041 -0.00424 0.00021 -0.00071 -0.00050 2.87991 R58 2.70680 -0.00293 -0.00024 0.00003 -0.00020 2.70660 R59 2.87434 0.00175 0.00086 0.00044 0.00130 2.87564 R60 2.70618 -0.00041 0.00094 0.00032 0.00129 2.70747 R61 2.71646 0.00259 0.00056 0.00003 0.00059 2.71704 R62 2.69067 -0.00606 -0.00059 -0.00008 -0.00067 2.69001 R63 2.77455 -0.00038 0.00058 -0.00002 0.00056 2.77511 R64 2.69195 0.00157 -0.00045 0.00028 -0.00020 2.69175 R65 2.73663 -0.00343 -0.00068 -0.00005 -0.00073 2.73590 R66 2.75627 0.00098 0.00023 0.00008 0.00031 2.75658 R67 3.03091 -0.00087 -0.00007 -0.00032 -0.00039 3.03052 R68 1.83778 -0.00039 -0.00009 -0.00013 -0.00022 1.83756 R69 3.04023 -0.00210 -0.00026 -0.00068 -0.00095 3.03928 R70 1.83839 -0.00057 -0.00014 -0.00021 -0.00035 1.83804 R71 3.01032 0.00101 0.00024 0.00016 0.00039 3.01072 R72 1.83754 -0.00033 -0.00011 -0.00008 -0.00019 1.83735 R73 3.03749 0.00009 0.00012 -0.00017 -0.00005 3.03744 R74 1.83708 -0.00054 -0.00014 -0.00020 -0.00035 1.83673 R75 2.81050 0.00048 -0.00001 0.00007 0.00006 2.81056 R76 2.78814 0.00087 0.00015 0.00015 0.00029 2.78843 R77 2.79143 -0.00063 -0.00013 -0.00013 -0.00026 2.79117 R78 3.02602 -0.00064 -0.00000 -0.00060 -0.00060 3.02542 R79 3.01493 -0.00348 0.00001 0.00030 0.00031 3.01524 R80 3.00946 -0.00103 0.00024 0.00042 0.00066 3.01012 R81 3.07499 -0.00120 -0.00036 -0.00018 -0.00054 3.07444 R82 3.10090 -0.00183 -0.00018 -0.00001 -0.00019 3.10071 A1 2.02113 -0.00007 -0.00001 0.00000 -0.00001 2.02112 A2 2.01194 -0.00004 0.00006 0.00006 0.00012 2.01206 A3 2.25005 0.00012 -0.00006 -0.00007 -0.00013 2.24992 A4 2.16177 -0.00007 -0.00055 -0.00003 -0.00060 2.16117 A5 2.13844 -0.00052 0.00063 0.00020 0.00081 2.13926 A6 1.98280 0.00056 -0.00008 -0.00019 -0.00024 1.98256 A7 2.02898 0.00001 0.00014 0.00028 0.00041 2.02939 A8 1.93535 0.00133 -0.00030 0.00008 -0.00023 1.93513 A9 2.31831 -0.00136 0.00011 -0.00047 -0.00037 2.31794 A10 2.21488 -0.00013 0.00006 -0.00015 -0.00011 2.21477 A11 1.83509 -0.00025 0.00021 -0.00003 0.00022 1.83531 A12 2.23318 0.00037 -0.00027 0.00020 -0.00008 2.23310 A13 2.06618 -0.00009 -0.00035 -0.00020 -0.00057 2.06561 A14 2.13781 -0.00038 0.00032 -0.00030 0.00003 2.13784 A15 2.07916 0.00047 0.00004 0.00050 0.00054 2.07970 A16 2.06258 0.00011 0.00001 0.00012 0.00013 2.06271 A17 2.06512 -0.00007 0.00003 -0.00001 0.00003 2.06514 A18 2.15536 -0.00003 -0.00004 -0.00011 -0.00015 2.15521 A19 2.14565 0.00008 0.00018 0.00001 0.00018 2.14583 A20 2.00194 -0.00025 0.00006 -0.00008 -0.00002 2.00192 A21 2.13546 0.00017 -0.00023 0.00009 -0.00014 2.13532 A22 2.07512 0.00008 0.00022 -0.00001 0.00021 2.07533 A23 2.03920 -0.00010 -0.00030 0.00012 -0.00018 2.03902 A24 2.16885 0.00002 0.00008 -0.00010 -0.00002 2.16883 A25 2.02626 0.00007 0.00026 0.00039 0.00065 2.02692 A26 2.12079 -0.00012 -0.00034 -0.00000 -0.00035 2.12044 A27 2.13610 0.00005 0.00008 -0.00037 -0.00029 2.13580 A28 2.01655 0.00008 -0.00009 -0.00020 -0.00029 2.01626 A29 2.16098 -0.00017 0.00002 0.00005 0.00007 2.16104 A30 2.10531 0.00009 0.00006 0.00013 0.00019 2.10550 A31 1.83098 0.00001 0.00012 0.00010 0.00022 1.83120 A32 1.91926 0.00001 0.00004 0.00022 0.00026 1.91952 A33 1.92974 -0.00005 0.00009 -0.00011 -0.00003 1.92972 A34 1.92057 0.00001 -0.00008 -0.00017 -0.00025 1.92032 A35 1.94225 -0.00007 -0.00016 -0.00019 -0.00035 1.94190 A36 1.91942 0.00009 0.00000 0.00015 0.00015 1.91957 A37 1.91448 -0.00149 -0.00095 0.00098 0.00004 1.91452 A38 1.95202 0.00104 0.00031 -0.00012 0.00021 1.95222 A39 1.93508 -0.00069 -0.00054 0.00008 -0.00047 1.93462 A40 1.78224 -0.00366 -0.00016 -0.00058 -0.00079 1.78145 A41 1.98237 0.00316 0.00063 -0.00069 -0.00006 1.98232 A42 1.89307 0.00158 0.00081 0.00028 0.00108 1.89415 A43 1.89991 0.00143 -0.00062 -0.00058 -0.00118 1.89873 A44 1.90746 -0.00132 -0.00122 -0.00111 -0.00231 1.90515 A45 1.88772 -0.00025 -0.00000 -0.00006 -0.00008 1.88764 A46 1.77103 0.00100 -0.00029 0.00023 -0.00017 1.77087 A47 1.99857 -0.00269 0.00088 0.00076 0.00168 2.00025 A48 1.99490 0.00190 0.00110 0.00063 0.00176 1.99666 A49 1.91333 -0.00215 -0.00033 0.00090 0.00058 1.91391 A50 1.92350 -0.00042 0.00061 0.00100 0.00161 1.92512 A51 1.90351 0.00053 -0.00008 -0.00039 -0.00048 1.90303 A52 1.81211 0.00069 0.00150 -0.00130 0.00015 1.81227 A53 2.01547 0.00059 -0.00110 0.00002 -0.00106 2.01441 A54 1.89340 0.00075 -0.00048 -0.00019 -0.00064 1.89276 A55 1.94045 0.00078 0.00105 0.00073 0.00183 1.94229 A56 1.93966 -0.00021 0.00061 0.00149 0.00214 1.94180 A57 1.95549 -0.00044 -0.00052 -0.00100 -0.00156 1.95392 A58 1.79072 -0.00057 -0.00066 -0.00102 -0.00184 1.78888 A59 1.95968 -0.00270 0.00013 -0.00125 -0.00109 1.95859 A60 1.87001 0.00324 -0.00065 0.00115 0.00056 1.87057 A61 1.88278 0.00040 -0.00068 0.00008 -0.00060 1.88218 A62 1.93064 0.00391 0.00055 -0.00060 -0.00005 1.93059 A63 1.91711 -0.00001 -0.00032 0.00001 -0.00031 1.91680 A64 1.98801 0.00104 0.00014 -0.00241 -0.00225 1.98576 A65 1.87939 0.00230 0.00057 0.00037 0.00091 1.88030 A66 1.86481 -0.00773 -0.00028 0.00262 0.00236 1.86718 A67 1.89247 0.00203 0.00073 0.00215 0.00287 1.89534 A68 1.91785 -0.00126 0.00041 -0.00090 -0.00051 1.91734 A69 1.92334 -0.00120 -0.00016 0.00061 0.00046 1.92381 A70 2.00085 -0.00446 0.00092 -0.00162 -0.00065 2.00019 A71 1.80415 -0.00051 -0.00065 -0.00041 -0.00111 1.80304 A72 1.92188 0.00544 -0.00131 0.00030 -0.00100 1.92088 A73 1.92953 -0.00258 -0.00031 -0.00151 -0.00182 1.92771 A74 1.86504 0.00155 -0.00086 -0.00006 -0.00092 1.86412 A75 1.95601 0.00172 -0.00029 -0.00047 -0.00076 1.95525 A76 2.01751 0.00636 0.00048 -0.00049 -0.00000 2.01751 A77 1.80768 -0.00009 0.00069 0.00109 0.00174 1.80941 A78 1.88963 -0.00707 0.00034 0.00151 0.00187 1.89150 A79 1.88705 0.00045 -0.00001 0.00042 0.00042 1.88748 A80 1.92526 -0.00033 0.00003 -0.00004 -0.00005 1.92521 A81 1.90903 -0.00017 0.00080 -0.00016 0.00068 1.90971 A82 1.97330 0.00001 -0.00119 0.00031 -0.00080 1.97250 A83 1.87217 0.00036 0.00002 0.00000 -0.00013 1.87204 A84 1.89566 -0.00032 0.00041 -0.00053 -0.00007 1.89558 A85 1.91528 -0.00080 -0.00018 -0.00073 -0.00091 1.91436 A86 1.95682 0.00914 0.00109 -0.00281 -0.00172 1.95510 A87 1.86293 0.00632 -0.00149 -0.00143 -0.00292 1.86001 A88 1.91926 -0.00532 -0.00107 0.00154 0.00046 1.91972 A89 1.91734 -0.00063 0.00060 0.00061 0.00121 1.91855 A90 1.89113 -0.00858 0.00107 0.00283 0.00390 1.89503 A91 1.91539 -0.00036 0.00018 0.00008 0.00027 1.91565 A92 1.90631 0.00778 -0.00075 0.00140 0.00065 1.90696 A93 1.86489 0.00077 -0.00070 0.00060 -0.00011 1.86479 A94 1.94469 -0.00637 0.00075 -0.00183 -0.00108 1.94360 A95 1.88952 0.00221 0.00051 -0.00029 0.00022 1.88973 A96 1.94127 -0.00378 -0.00003 0.00013 0.00010 1.94137 A97 1.93851 -0.00012 -0.00008 -0.00001 -0.00009 1.93842 A98 2.06744 0.00019 0.00025 0.00006 0.00030 2.06774 A99 1.82503 -0.00127 0.00021 0.00014 0.00035 1.82538 A100 1.84635 -0.00035 -0.00006 -0.00003 -0.00015 1.84621 A101 2.21610 -0.00081 -0.00031 0.00047 0.00003 2.21613 A102 2.19737 0.00070 -0.00064 -0.00197 -0.00275 2.19462 A103 2.04712 -0.00011 0.00011 0.00012 0.00022 2.04735 A104 2.12333 -0.00054 0.00147 0.00025 0.00171 2.12504 A105 2.04372 0.00075 -0.00188 0.00133 -0.00055 2.04318 A106 2.06037 -0.00029 -0.00094 -0.00047 -0.00145 2.05892 A107 2.04842 -0.00029 -0.00091 -0.00091 -0.00186 2.04656 A108 2.07781 0.00018 -0.00026 -0.00033 -0.00063 2.07719 A109 2.03724 0.00008 -0.00174 -0.00095 -0.00304 2.03421 A110 2.01236 0.00009 -0.00171 -0.00098 -0.00299 2.00937 A111 2.11438 -0.00022 -0.00198 -0.00146 -0.00374 2.11064 A112 1.95079 -0.00015 -0.00005 -0.00020 -0.00026 1.95053 A113 1.94671 0.00001 0.00019 0.00024 0.00043 1.94714 A114 1.99289 0.00004 0.00005 0.00026 0.00031 1.99319 A115 1.91267 -0.00027 0.00010 0.00001 0.00011 1.91278 A116 1.92955 0.00176 0.00078 -0.00025 0.00049 1.93004 A117 1.88652 -0.00070 0.00208 0.00309 0.00498 1.89150 A118 1.85248 0.00016 -0.00042 0.00073 0.00031 1.85278 A119 1.88871 0.00198 0.00022 0.00010 0.00033 1.88904 A120 1.90702 -0.00144 -0.00019 -0.00225 -0.00244 1.90458 A121 2.13017 -0.00311 -0.00282 -0.00044 -0.00326 2.12691 A122 2.13841 -0.03685 -0.00296 -0.00332 -0.00629 2.13212 A123 2.11657 -0.01536 0.00001 -0.00197 -0.00196 2.11461 A124 2.21951 -0.02944 -0.00489 0.00013 -0.00475 2.21476 A125 1.79455 -0.00004 0.00029 0.00048 0.00077 1.79533 A126 2.02361 0.00036 0.00007 -0.00015 -0.00009 2.02352 A127 1.77732 0.00072 0.00004 0.00037 0.00041 1.77773 A128 2.02210 -0.00014 0.00066 -0.00045 0.00020 2.02231 A129 1.78802 0.00059 -0.00017 0.00036 0.00019 1.78821 A130 2.02186 -0.00127 -0.00087 -0.00040 -0.00127 2.02059 A131 2.00326 0.00048 -0.00000 -0.00062 -0.00063 2.00263 A132 1.80178 0.00164 0.00117 0.00150 0.00267 1.80445 A133 1.79036 -0.00252 -0.00079 -0.00032 -0.00111 1.78925 A134 2.04512 -0.00945 -0.00054 0.00095 0.00040 2.04552 A135 1.98705 -0.00673 -0.00057 0.00046 -0.00011 1.98694 A136 1.80538 0.01935 0.00089 -0.00217 -0.00128 1.80411 A137 2.03084 -0.00100 -0.00052 -0.00068 -0.00120 2.02964 A138 1.80637 0.01358 0.00186 0.00149 0.00335 1.80972 A139 1.70368 0.00580 -0.00008 -0.00042 -0.00050 1.70318 A140 2.05661 -0.00433 -0.00006 -0.00024 -0.00031 2.05630 A141 2.00361 0.00403 0.00089 0.00101 0.00189 2.00550 A142 1.81625 -0.01718 -0.00216 -0.00120 -0.00336 1.81289 D1 3.13899 -0.00032 -0.00011 -0.00074 -0.00086 3.13813 D2 -0.01548 -0.00047 -0.00142 -0.00154 -0.00296 -0.01844 D3 3.14029 -0.00003 -0.00021 0.00078 0.00057 3.14086 D4 0.01152 0.00012 0.00110 0.00157 0.00266 0.01418 D5 -3.10450 0.00086 0.00060 0.00203 0.00261 -3.10189 D6 0.01714 -0.00081 0.00051 0.00095 0.00146 0.01860 D7 3.10466 -0.00083 -0.00048 -0.00337 -0.00384 3.10082 D8 0.18446 0.00124 0.00541 0.00409 0.00948 0.19395 D9 -0.01727 0.00081 -0.00039 -0.00230 -0.00269 -0.01996 D10 -2.93747 0.00288 0.00550 0.00515 0.01063 -2.92684 D11 0.02242 0.00020 0.00281 0.00377 0.00658 0.02900 D12 -3.11025 0.00069 0.00198 0.00104 0.00302 -3.10723 D13 3.13315 -0.00050 0.00106 0.00057 0.00162 3.13477 D14 0.00048 -0.00001 0.00022 -0.00216 -0.00194 -0.00146 D15 -0.02543 -0.00058 -0.00298 -0.00350 -0.00648 -0.03191 D16 3.12481 -0.00087 -0.00350 -0.00303 -0.00653 3.11828 D17 -3.12770 0.00025 -0.00074 0.00056 -0.00018 -3.12788 D18 0.02254 -0.00005 -0.00126 0.00103 -0.00022 0.02231 D19 -0.01055 0.00049 -0.00044 0.00080 0.00035 -0.01020 D20 3.09329 -0.00032 -0.00260 -0.00309 -0.00569 3.08760 D21 -0.00278 0.00029 -0.00068 -0.00131 -0.00197 -0.00476 D22 3.12789 -0.00031 0.00035 0.00203 0.00239 3.13027 D23 0.00928 -0.00045 0.00009 0.00257 0.00266 0.01194 D24 2.93257 -0.00273 -0.00559 -0.00438 -0.01000 2.92257 D25 -3.12326 0.00005 -0.00076 -0.00020 -0.00096 -3.12422 D26 -0.19997 -0.00224 -0.00644 -0.00715 -0.01361 -0.21359 D27 0.01084 0.00044 0.00130 0.00119 0.00250 0.01333 D28 -3.13910 0.00072 0.00180 0.00073 0.00254 -3.13657 D29 -2.95118 0.00023 -0.00028 -0.00100 -0.00129 -2.95247 D30 -0.27595 -0.00075 -0.00549 -0.00499 -0.01047 -0.28643 D31 0.19912 -0.00006 -0.00080 -0.00052 -0.00133 0.19779 D32 2.87435 -0.00104 -0.00601 -0.00451 -0.01051 2.86383 D33 -0.00163 0.00004 0.00015 0.00040 0.00055 -0.00109 D34 -3.12477 -0.00001 -0.00050 -0.00043 -0.00093 -3.12571 D35 3.12236 0.00005 0.00013 0.00075 0.00088 3.12325 D36 -0.00078 -0.00000 -0.00052 -0.00007 -0.00060 -0.00137 D37 -0.89304 0.00001 0.00226 0.00010 0.00237 -0.89067 D38 1.11547 0.00003 0.00238 0.00026 0.00264 1.11811 D39 -3.02211 0.00001 0.00213 0.00000 0.00213 -3.01997 D40 2.26617 -0.00000 0.00229 -0.00025 0.00203 2.26820 D41 -2.00850 0.00002 0.00240 -0.00010 0.00230 -2.00620 D42 0.13711 -0.00000 0.00215 -0.00036 0.00179 0.13890 D43 3.00498 0.00003 -0.00174 -0.00008 -0.00182 3.00316 D44 0.26538 -0.00043 -0.00046 -0.00511 -0.00556 0.25982 D45 -0.15366 0.00008 -0.00113 0.00068 -0.00045 -0.15411 D46 -2.89326 -0.00038 0.00015 -0.00434 -0.00419 -2.89745 D47 -0.00646 -0.00012 0.00119 -0.00076 0.00043 -0.00603 D48 3.12627 -0.00002 0.00150 0.00077 0.00227 3.12855 D49 3.14140 -0.00005 0.00070 -0.00114 -0.00044 3.14096 D50 -0.00905 0.00004 0.00100 0.00039 0.00140 -0.00765 D51 -2.97627 -0.00002 0.00041 -0.00122 -0.00081 -2.97708 D52 -0.21810 0.00013 -0.00007 0.00333 0.00327 -0.21483 D53 0.15917 -0.00008 0.00090 -0.00085 0.00005 0.15922 D54 2.91734 0.00007 0.00041 0.00370 0.00413 2.92147 D55 3.14156 0.00015 0.00081 0.00429 0.00510 -3.13652 D56 0.02847 0.00024 0.00141 0.00509 0.00650 0.03497 D57 0.00891 0.00006 0.00051 0.00274 0.00325 0.01216 D58 -3.10418 0.00015 0.00110 0.00355 0.00465 -3.09954 D59 -2.25472 -0.00001 -0.00245 -0.00009 -0.00254 -2.25725 D60 2.00092 0.00005 -0.00255 -0.00003 -0.00258 1.99834 D61 -0.13189 0.00002 -0.00234 0.00021 -0.00213 -0.13402 D62 0.87745 0.00009 -0.00212 0.00154 -0.00057 0.87688 D63 -1.15010 0.00015 -0.00222 0.00160 -0.00062 -1.15072 D64 3.00028 0.00012 -0.00201 0.00184 -0.00017 3.00011 D65 2.97175 0.00006 -0.00394 -0.00132 -0.00519 2.96656 D66 0.35209 0.00013 0.00925 0.00577 0.01495 0.36704 D67 -0.19736 -0.00003 -0.00452 -0.00210 -0.00654 -0.20390 D68 -2.81702 0.00004 0.00868 0.00500 0.01360 -2.80342 D69 -0.46776 0.00083 0.00562 -0.00571 -0.00009 -0.46786 D70 -2.52271 0.00195 0.00426 -0.00660 -0.00232 -2.52502 D71 1.69023 0.00025 0.00443 -0.00549 -0.00105 1.68918 D72 1.60481 -0.00056 0.00547 -0.00572 -0.00025 1.60456 D73 -0.45013 0.00056 0.00412 -0.00661 -0.00247 -0.45260 D74 -2.52038 -0.00114 0.00428 -0.00550 -0.00121 -2.52159 D75 -2.64399 0.00058 0.00660 -0.00606 0.00053 -2.64346 D76 1.58425 0.00170 0.00525 -0.00695 -0.00169 1.58256 D77 -0.48600 -0.00001 0.00541 -0.00584 -0.00042 -0.48643 D78 -2.02884 -0.00072 -0.00385 0.01040 0.00655 -2.02229 D79 0.12152 0.00531 -0.00353 0.00807 0.00453 0.12605 D80 2.18614 -0.00217 -0.00341 0.01014 0.00674 2.19289 D81 2.20855 0.00261 -0.00279 0.00964 0.00685 2.21541 D82 -1.92427 0.00864 -0.00247 0.00731 0.00483 -1.91944 D83 0.14036 0.00117 -0.00235 0.00938 0.00704 0.14740 D84 0.11063 0.00017 -0.00377 0.01061 0.00684 0.11747 D85 2.26099 0.00620 -0.00346 0.00828 0.00482 2.26581 D86 -1.95757 -0.00127 -0.00333 0.01035 0.00703 -1.95053 D87 -0.80006 0.00033 0.00358 0.00125 0.00483 -0.79523 D88 1.36504 0.00019 0.00237 0.00208 0.00447 1.36951 D89 -2.94978 -0.00159 0.00300 0.00116 0.00415 -2.94563 D90 0.54952 0.00001 0.01030 0.01298 0.02327 0.57278 D91 -1.52517 0.00021 0.00947 0.01147 0.02094 -1.50422 D92 2.75596 -0.00208 0.01052 0.01124 0.02178 2.77774 D93 2.55984 -0.00045 0.00855 0.01161 0.02014 2.57997 D94 0.48515 -0.00025 0.00772 0.01011 0.01781 0.50297 D95 -1.51691 -0.00253 0.00877 0.00988 0.01865 -1.49825 D96 -1.56538 0.00109 0.01016 0.01297 0.02311 -1.54227 D97 2.64312 0.00129 0.00933 0.01146 0.02078 2.66390 D98 0.64106 -0.00099 0.01038 0.01123 0.02162 0.66268 D99 -2.94932 0.00012 -0.00309 -0.00036 -0.00346 -2.95279 D100 -0.79941 -0.00307 -0.00136 -0.00101 -0.00239 -0.80180 D101 1.29259 0.00086 -0.00290 -0.00179 -0.00469 1.28790 D102 1.32913 -0.00146 -0.00177 0.00061 -0.00117 1.32797 D103 -2.80414 -0.00466 -0.00005 -0.00004 -0.00009 -2.80423 D104 -0.71214 -0.00073 -0.00159 -0.00082 -0.00240 -0.71453 D105 -0.83133 0.00011 -0.00324 -0.00083 -0.00408 -0.83541 D106 1.31858 -0.00308 -0.00152 -0.00148 -0.00300 1.31558 D107 -2.87260 0.00085 -0.00306 -0.00226 -0.00531 -2.87790 D108 2.47134 0.00029 0.00752 0.00441 0.01193 2.48327 D109 -1.69025 0.00015 0.00732 0.00412 0.01148 -1.67878 D110 0.34250 0.00090 0.00836 0.00546 0.01378 0.35628 D111 2.74977 0.00058 -0.00512 0.00202 -0.00309 2.74668 D112 0.62856 -0.00410 -0.00409 0.00366 -0.00042 0.62813 D113 -1.43514 0.00127 -0.00523 0.00133 -0.00390 -1.43904 D114 -1.48554 -0.00175 -0.00441 0.00283 -0.00158 -1.48712 D115 2.67643 -0.00642 -0.00338 0.00447 0.00109 2.67752 D116 0.61273 -0.00105 -0.00452 0.00214 -0.00238 0.61035 D117 0.66687 -0.00028 -0.00509 0.00202 -0.00307 0.66380 D118 -1.45435 -0.00496 -0.00406 0.00366 -0.00040 -1.45475 D119 2.76514 0.00041 -0.00520 0.00133 -0.00387 2.76126 D120 1.08234 0.00109 -0.01250 0.00482 -0.00769 1.07465 D121 -1.08080 0.00308 -0.01119 0.00391 -0.00729 -1.08810 D122 -3.10544 0.00133 -0.01209 0.00568 -0.00640 -3.11184 D123 2.04454 -0.00005 -0.01302 -0.01669 -0.02968 2.01486 D124 -0.09224 0.00003 -0.01226 -0.01714 -0.02939 -0.12163 D125 -2.18157 0.00017 -0.01208 -0.01667 -0.02873 -2.21030 D126 -2.16340 0.00044 -0.01189 -0.01572 -0.02757 -2.19098 D127 1.98301 0.00052 -0.01113 -0.01617 -0.02728 1.95572 D128 -0.10633 0.00066 -0.01094 -0.01570 -0.02662 -0.13295 D129 -0.09703 -0.00152 -0.01232 -0.01713 -0.02944 -0.12647 D130 -2.23381 -0.00143 -0.01156 -0.01757 -0.02915 -2.26295 D131 1.96004 -0.00129 -0.01138 -0.01710 -0.02848 1.93156 D132 1.32147 -0.00085 -0.00676 -0.00279 -0.00955 1.31192 D133 -0.87683 0.00061 -0.00784 -0.00197 -0.00989 -0.88672 D134 -2.83000 0.00079 -0.00677 -0.00078 -0.00748 -2.83748 D135 0.95580 0.00197 0.00047 0.00797 0.00844 0.96424 D136 3.09168 0.00344 0.00022 0.00620 0.00642 3.09810 D137 -1.09565 -0.00573 0.00098 0.00959 0.01057 -1.08508 D138 -1.16828 -0.00225 0.00083 0.01004 0.01087 -1.15741 D139 0.96760 -0.00077 0.00059 0.00827 0.00885 0.97645 D140 3.06345 -0.00995 0.00135 0.01166 0.01300 3.07645 D141 3.04195 -0.00052 0.00022 0.00924 0.00947 3.05142 D142 -1.10536 0.00096 -0.00002 0.00746 0.00745 -1.09791 D143 0.99049 -0.00822 0.00074 0.01085 0.01160 1.00210 D144 -1.78835 -0.00356 0.00014 -0.00930 -0.00916 -1.79751 D145 0.25767 -0.00178 -0.00052 -0.00899 -0.00953 0.24814 D146 2.39997 -0.00368 -0.00018 -0.01015 -0.01034 2.38964 D147 -2.39746 -0.00179 0.01308 0.00238 0.01546 -2.38200 D148 1.76676 -0.00244 0.01287 0.00253 0.01539 1.78216 D149 -0.34328 0.00173 0.01173 0.00406 0.01579 -0.32749 D150 1.74950 -0.00028 0.01115 0.00141 0.01255 1.76205 D151 -0.36946 -0.00093 0.01094 0.00156 0.01249 -0.35697 D152 -2.47951 0.00324 0.00981 0.00309 0.01288 -2.46662 D153 -0.27571 -0.00057 0.01229 0.00275 0.01506 -0.26065 D154 -2.39467 -0.00122 0.01208 0.00290 0.01499 -2.37967 D155 1.77847 0.00295 0.01094 0.00443 0.01539 1.79386 D156 -1.34142 -0.00124 -0.00580 -0.01205 -0.01786 -1.35928 D157 0.67798 0.00030 -0.00537 -0.00951 -0.01493 0.66305 D158 2.82329 -0.00245 -0.00534 -0.01152 -0.01688 2.80641 D159 -3.02933 -0.00377 0.00876 -0.00483 0.00394 -3.02539 D160 0.37617 -0.00112 0.01567 0.00373 0.01939 0.39556 D161 -0.87385 -0.00160 0.00802 -0.00719 0.00086 -0.87299 D162 2.53165 0.00105 0.01493 0.00138 0.01631 2.54796 D163 1.14380 -0.00280 0.00941 -0.00507 0.00434 1.14814 D164 -1.73388 -0.00015 0.01632 0.00349 0.01979 -1.71409 D165 1.53160 -0.00035 0.00321 0.00280 0.00601 1.53760 D166 -0.54857 0.00191 0.00331 0.00419 0.00751 -0.54105 D167 -2.69896 -0.00190 0.00220 0.00340 0.00561 -2.69336 D168 1.71692 -0.00019 0.01030 0.00244 0.01275 1.72967 D169 -1.02342 -0.00047 0.01116 -0.00231 0.00885 -1.01457 D170 -2.45096 0.00016 0.00949 0.00316 0.01271 -2.43825 D171 1.09189 -0.00011 0.01034 -0.00159 0.00881 1.10069 D172 -0.37516 0.00041 0.00906 0.00300 0.01199 -0.36316 D173 -3.11550 0.00014 0.00991 -0.00175 0.00809 -3.10741 D174 1.68738 -0.00044 0.01057 0.01609 0.02667 1.71405 D175 -0.35533 -0.00108 0.01014 0.01568 0.02588 -0.32945 D176 -2.49365 -0.00113 0.01132 0.01562 0.02697 -2.46668 D177 2.24673 0.00998 0.00950 0.01234 0.02184 2.26857 D178 0.17124 0.00763 0.01024 0.01371 0.02396 0.19520 D179 -1.92581 0.01971 0.01055 0.00975 0.02029 -1.90553 D180 -2.01958 -0.00636 -0.00454 0.00798 0.00344 -2.01614 D181 0.04235 -0.00522 -0.00444 0.00825 0.00381 0.04616 D182 2.18449 -0.01412 -0.00318 0.00585 0.00266 2.18716 D183 2.93838 -0.00044 -0.00041 -0.00161 -0.00203 2.93636 D184 0.71387 -0.00046 -0.00153 -0.00131 -0.00284 0.71103 D185 -1.49697 0.00039 -0.00050 -0.00098 -0.00148 -1.49846 D186 -1.65352 0.00018 0.00224 0.00134 0.00358 -1.64994 D187 0.57195 0.00052 0.00298 0.00123 0.00421 0.57616 D188 2.79006 -0.00075 0.00216 0.00070 0.00286 2.79292 D189 3.14049 -0.00028 0.00025 0.00046 0.00070 3.14119 D190 0.89413 0.01030 0.00004 -0.00152 -0.00148 0.89266 D191 -0.97836 -0.01016 -0.00103 0.00045 -0.00058 -0.97893 D192 0.13062 -0.00118 0.00615 0.00366 0.00981 0.14043 D193 -2.15414 -0.00635 0.00502 0.00320 0.00823 -2.14592 D194 2.27007 0.00715 0.00692 0.00428 0.01119 2.28126 D195 -3.12742 0.00056 0.00348 0.00216 0.00564 -3.12177 D196 -1.27448 0.00089 0.00375 0.00288 0.00664 -1.26785 D197 0.94379 0.00035 0.00390 0.00232 0.00623 0.95002 D198 2.59291 -0.00210 -0.01484 -0.00742 -0.02225 2.57065 D199 0.37270 0.00238 -0.01542 -0.00849 -0.02391 0.34879 D200 -1.82917 0.00184 -0.01503 -0.00797 -0.02300 -1.85217 D201 2.39011 0.00185 -0.00950 -0.00786 -0.01735 2.37276 D202 0.12080 -0.00562 -0.01039 -0.00808 -0.01847 0.10233 D203 -2.12031 0.00712 -0.00966 -0.00821 -0.01787 -2.13818 D204 -2.26815 -0.00183 -0.00910 -0.01524 -0.02434 -2.29249 D205 -0.09308 -0.00685 -0.00998 -0.01596 -0.02594 -0.11902 D206 2.14531 -0.00874 -0.01037 -0.01609 -0.02646 2.11885 D207 2.95797 -0.01022 0.01072 0.00831 0.01904 2.97701 D208 -1.16582 -0.00579 0.01047 0.00770 0.01816 -1.14766 D209 1.10729 -0.02262 0.00926 0.00712 0.01637 1.12367 Item Value Threshold Converged? Maximum Force 0.036847 0.002500 NO RMS Force 0.004049 0.001667 NO Maximum Displacement 0.267763 0.010000 NO RMS Displacement 0.060271 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.546209 -4.486559 4.215617 2 1 0 1.431728 -0.894651 -1.012858 3 1 0 -8.483423 1.554899 -1.111562 4 1 0 -6.142296 1.969887 -0.560664 5 1 0 -5.330367 -2.118196 -0.201489 6 1 0 -9.273299 -0.813344 -0.573582 7 1 0 -8.684868 -0.819458 -2.225023 8 1 0 5.121443 1.222910 -1.334432 9 1 0 -2.729888 0.849581 -2.218807 10 1 0 3.630098 -0.584917 -1.431422 11 1 0 -3.485176 -1.237006 -1.370122 12 1 0 4.990869 1.538744 1.531275 13 1 0 -2.003899 1.610415 0.645675 14 1 0 4.392861 -1.512352 1.378649 15 1 0 -4.283209 -0.102846 1.161939 16 1 0 4.156714 3.324564 -0.014667 17 1 0 2.859983 2.227159 -0.570477 18 1 0 -3.287982 3.598255 -1.131871 19 1 0 -1.657810 3.113647 -1.681688 20 1 0 -1.655935 -4.748393 2.699314 21 1 0 -1.777800 -3.691826 1.331760 22 1 0 -9.072369 -4.508813 -1.107732 23 1 0 -9.495555 -2.908172 -1.567793 24 1 0 6.990194 0.212682 -0.740437 25 1 0 -0.441826 0.713260 -0.652438 26 1 0 -1.497387 -1.466822 0.039696 27 6 0 2.048619 -4.039599 3.357384 28 6 0 1.414762 -1.589730 -0.186564 29 6 0 0.767036 -3.002158 1.273286 30 6 0 2.088054 -2.702281 1.604582 31 6 0 0.092416 -3.890341 2.137732 32 6 0 -7.808866 0.712957 -0.982833 33 6 0 -6.529521 0.968004 -0.680343 34 6 0 -6.041873 -1.349312 -0.486937 35 6 0 -7.310657 -1.710886 -0.785459 36 6 0 -7.614271 -3.159921 -0.699732 37 6 0 -8.358114 -0.682043 -1.175537 38 6 0 5.140245 0.621884 -0.414016 39 6 0 -2.297778 0.612638 -1.237181 40 6 0 4.382826 -0.718528 -0.647009 41 6 0 -3.106829 -0.547553 -0.602327 42 6 0 4.305126 1.273614 0.717975 43 6 0 -2.596949 1.759898 -0.265744 44 6 0 3.703406 -0.995518 0.701584 45 6 0 -4.271520 0.202261 0.105635 46 6 0 3.507880 2.492547 0.269501 47 6 0 -2.338588 3.150017 -0.828294 48 7 0 2.787402 -3.189901 2.632641 49 7 0 0.770608 -4.406326 3.181149 50 7 0 0.369166 -2.300928 0.144747 51 7 0 2.505902 -1.789080 0.642399 52 7 0 -5.578706 -0.052864 -0.513025 53 7 0 -1.200872 -4.246668 1.950025 54 7 0 -8.910671 -3.515473 -1.012932 55 8 0 6.778744 -3.319326 -2.212892 56 8 0 4.993276 -2.068456 -3.459663 57 8 0 0.800213 2.584258 2.960616 58 8 0 -0.677186 6.283935 0.459988 59 8 0 -6.798134 -4.011471 -0.345394 60 8 0 7.027692 -0.724709 -2.489298 61 8 0 0.528508 1.779471 0.518897 62 8 0 0.207684 4.698500 -1.429868 63 8 0 3.359372 0.301155 1.177614 64 8 0 -3.991645 1.596182 0.018400 65 8 0 6.457315 0.450849 0.044640 66 8 0 -0.927167 0.343186 -1.414662 67 8 0 -2.378463 -1.220260 0.395601 68 8 0 5.206398 -1.839216 -0.977190 69 8 0 2.707033 2.955226 1.383337 70 8 0 -1.759712 4.029336 0.181438 71 8 0 0.581833 4.303900 1.142976 72 15 0 6.097330 -1.870665 -2.307001 73 15 0 1.120033 2.792651 1.413817 74 15 0 -0.390145 4.798546 -0.082950 75 1 0 7.592268 -3.301098 -1.680537 76 1 0 5.333436 -1.799729 -4.330368 77 1 0 1.193978 3.255861 3.543059 78 1 0 -0.523272 6.926834 -0.252539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0677314 0.0325278 0.0256721 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7559.6075317911 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63289796 A.U. after 12 cycles Convg = 0.5359D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.030600543 RMS 0.003372398 Step number 43 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.73D-01 DXMaxT set to 2.45D-01 Eigenvalues --- -0.14510 0.00062 0.00345 0.00446 0.00485 Eigenvalues --- 0.00642 0.00678 0.00877 0.01005 0.01341 Eigenvalues --- 0.01488 0.01537 0.01759 0.01834 0.01867 Eigenvalues --- 0.01988 0.02010 0.02134 0.02171 0.02228 Eigenvalues --- 0.02258 0.02281 0.02322 0.02326 0.02436 Eigenvalues --- 0.02452 0.02565 0.02602 0.02710 0.02761 Eigenvalues --- 0.02861 0.02918 0.03045 0.03189 0.03226 Eigenvalues --- 0.03344 0.03452 0.03641 0.03826 0.03908 Eigenvalues --- 0.04116 0.04141 0.04303 0.04392 0.04699 Eigenvalues --- 0.04782 0.04894 0.04948 0.05086 0.05107 Eigenvalues --- 0.05151 0.05182 0.05340 0.05486 0.05496 Eigenvalues --- 0.05509 0.05521 0.05582 0.05607 0.05696 Eigenvalues --- 0.05755 0.05874 0.05986 0.06019 0.06095 Eigenvalues --- 0.06291 0.06570 0.06947 0.07129 0.07566 Eigenvalues --- 0.07798 0.07991 0.08153 0.08455 0.08561 Eigenvalues --- 0.09929 0.10360 0.10865 0.11068 0.11204 Eigenvalues --- 0.11747 0.12117 0.12290 0.13412 0.13688 Eigenvalues --- 0.14231 0.14292 0.14391 0.14553 0.15051 Eigenvalues --- 0.15149 0.15387 0.15547 0.15903 0.15951 Eigenvalues --- 0.15973 0.15989 0.15994 0.15998 0.15999 Eigenvalues --- 0.16001 0.16005 0.16015 0.16042 0.16064 Eigenvalues --- 0.16165 0.16327 0.16493 0.16883 0.17114 Eigenvalues --- 0.17924 0.18359 0.18601 0.19121 0.19288 Eigenvalues --- 0.19870 0.19973 0.20313 0.21091 0.21423 Eigenvalues --- 0.21656 0.21780 0.21933 0.22160 0.22570 Eigenvalues --- 0.22683 0.22921 0.23167 0.23300 0.23448 Eigenvalues --- 0.23676 0.24174 0.24413 0.24722 0.24932 Eigenvalues --- 0.24973 0.25018 0.25053 0.25100 0.25433 Eigenvalues --- 0.25582 0.26100 0.26810 0.27547 0.27875 Eigenvalues --- 0.28368 0.28538 0.28576 0.29024 0.30131 Eigenvalues --- 0.33836 0.33933 0.34060 0.34100 0.34111 Eigenvalues --- 0.34235 0.34246 0.34284 0.34325 0.34348 Eigenvalues --- 0.34381 0.34448 0.34483 0.34593 0.34618 Eigenvalues --- 0.36940 0.37173 0.37808 0.38258 0.39350 Eigenvalues --- 0.39821 0.40172 0.40258 0.41295 0.41713 Eigenvalues --- 0.43011 0.43248 0.43858 0.44466 0.44697 Eigenvalues --- 0.48391 0.48543 0.48804 0.49417 0.50035 Eigenvalues --- 0.50209 0.50535 0.50969 0.51365 0.51797 Eigenvalues --- 0.51953 0.52508 0.53087 0.53356 0.54665 Eigenvalues --- 0.55347 0.55704 0.55957 0.56415 0.57377 Eigenvalues --- 0.58782 0.60843 0.61076 0.61130 0.61824 Eigenvalues --- 0.62200 0.64445 0.64994 0.71448 0.76671 Eigenvalues --- 0.76810 0.76843 0.78026 0.85892 0.91100 Eigenvalues --- 0.92991 0.94523 0.94779 0.95924 0.99104 Eigenvalues --- 0.99393 0.99580 1.00100 1.00862 1.01141 Eigenvalues --- 1.35399 3.07555 4.307141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.145097 Eigenvector: 1 R1 0.00490 R2 -0.00371 R3 0.00586 R4 0.00793 R5 -0.00013 R6 -0.00167 R7 0.00027 R8 -0.00732 R9 0.00711 R10 -0.00241 R11 -0.00885 R12 0.00300 R13 -0.00261 R14 -0.00215 R15 -0.00252 R16 -0.00138 R17 0.00123 R18 0.00067 R19 0.00060 R20 0.00447 R21 0.00605 R22 0.00685 R23 0.00755 R24 -0.00192 R25 0.00238 R26 0.01418 R27 -0.00052 R28 -0.00262 R29 -0.00353 R30 -0.00227 R31 0.00070 R32 0.00558 R33 0.01045 R34 -0.00412 R35 0.00545 R36 0.00130 R37 0.00063 R38 -0.00184 R39 0.00069 R40 -0.00147 R41 0.00491 R42 0.00365 R43 -0.00101 R44 -0.00061 R45 0.00748 R46 0.00071 R47 -0.01453 R48 -0.00609 R49 0.00319 R50 0.02004 R51 0.00953 R52 0.03617 R53 -0.01289 R54 0.00446 R55 0.00913 R56 -0.01925 R57 0.03268 R58 0.00849 R59 0.02620 R60 0.01398 R61 -0.00259 R62 0.00911 R63 0.00831 R64 -0.00922 R65 0.00425 R66 -0.01374 R67 0.00290 R68 0.00220 R69 -0.00092 R70 0.00501 R71 -0.00251 R72 0.00180 R73 0.00114 R74 0.00343 R75 0.00234 R76 0.00593 R77 0.00034 R78 -0.00781 R79 -0.00917 R80 0.00826 R81 -0.00769 R82 -0.01782 A1 -0.00008 A2 0.00130 A3 -0.00064 A4 0.01411 A5 -0.02006 A6 0.00717 A7 -0.00796 A8 -0.00180 A9 0.01170 A10 0.00997 A11 0.00155 A12 -0.01166 A13 -0.00044 A14 0.00913 A15 -0.00882 A16 -0.00164 A17 -0.00377 A18 0.00531 A19 0.00201 A20 -0.00809 A21 0.00597 A22 -0.01716 A23 0.01241 A24 0.00464 A25 -0.00579 A26 0.00298 A27 0.00274 A28 -0.00710 A29 0.00724 A30 0.00011 A31 -0.00202 A32 0.00414 A33 0.00266 A34 -0.00282 A35 0.00490 A36 -0.00652 A37 0.00754 A38 0.01395 A39 -0.00853 A40 0.00606 A41 -0.02600 A42 0.00868 A43 -0.01531 A44 -0.02279 A45 0.03966 A46 0.01931 A47 -0.00276 A48 -0.02221 A49 -0.02195 A50 -0.02067 A51 -0.00939 A52 0.00850 A53 0.04394 A54 -0.00175 A55 -0.00085 A56 0.01403 A57 -0.00359 A58 0.01962 A59 -0.02216 A60 -0.00481 A61 -0.00767 A62 -0.02331 A63 0.01186 A64 0.01834 A65 0.00487 A66 -0.00287 A67 0.03079 A68 0.01680 A69 0.00030 A70 -0.01108 A71 -0.01187 A72 -0.02609 A73 0.00931 A74 0.00616 A75 -0.03441 A76 -0.05314 A77 0.01014 A78 0.06083 A79 0.01735 A80 -0.00417 A81 0.00015 A82 0.03541 A83 -0.02158 A84 -0.02815 A85 -0.00540 A86 -0.00086 A87 -0.03901 A88 0.01872 A89 0.02115 A90 0.00445 A91 0.00057 A92 -0.02416 A93 0.03176 A94 0.04183 A95 -0.01686 A96 -0.03327 A97 -0.00354 A98 0.00346 A99 -0.00390 A100 -0.00351 A101 0.00699 A102 -0.00179 A103 -0.00920 A104 -0.01862 A105 0.03485 A106 0.00257 A107 0.00440 A108 0.00738 A109 -0.01342 A110 -0.01303 A111 -0.01391 A112 -0.00599 A113 -0.00451 A114 0.00182 A115 0.00812 A116 -0.01320 A117 0.04016 A118 -0.02550 A119 0.00009 A120 -0.04488 A121 0.00998 A122 0.08127 A123 0.00345 A124 -0.11358 A125 -0.01381 A126 0.00423 A127 0.00971 A128 0.01021 A129 -0.00505 A130 -0.00687 A131 0.01159 A132 0.00815 A133 0.00479 A134 -0.00755 A135 -0.03183 A136 0.01959 A137 -0.00283 A138 0.03547 A139 0.02933 A140 -0.00990 A141 0.01998 A142 -0.07037 D1 -0.02082 D2 0.02931 D3 0.02057 D4 -0.02934 D5 -0.02067 D6 0.04253 D7 0.05321 D8 0.04631 D9 -0.00956 D10 -0.01646 D11 -0.01717 D12 0.00750 D13 0.03058 D14 0.05524 D15 0.01763 D16 0.03509 D17 -0.04268 D18 -0.02522 D19 -0.06035 D20 -0.00262 D21 -0.00454 D22 -0.03466 D23 -0.02788 D24 -0.01955 D25 -0.00296 D26 0.00537 D27 0.00260 D28 -0.01417 D29 -0.03276 D30 -0.00040 D31 -0.01521 D32 0.01716 D33 -0.00113 D34 0.00745 D35 -0.00760 D36 0.00098 D37 -0.01729 D38 -0.01897 D39 -0.01905 D40 -0.01083 D41 -0.01251 D42 -0.01259 D43 0.01944 D44 -0.00833 D45 0.01159 D46 -0.01618 D47 -0.01663 D48 -0.02888 D49 0.00910 D50 -0.00316 D51 0.01476 D52 0.02938 D53 -0.01055 D54 0.00406 D55 -0.00019 D56 -0.00958 D57 0.01218 D58 0.00280 D59 0.01121 D60 0.00908 D61 0.01382 D62 -0.00185 D63 -0.00399 D64 0.00076 D65 -0.03706 D66 0.04467 D67 -0.02785 D68 0.05387 D69 -0.02012 D70 0.00958 D71 -0.01767 D72 0.00242 D73 0.03212 D74 0.00487 D75 0.00440 D76 0.03410 D77 0.00685 D78 0.00024 D79 -0.02300 D80 -0.01226 D81 -0.01818 D82 -0.04142 D83 -0.03068 D84 0.00460 D85 -0.01863 D86 -0.00790 D87 0.05605 D88 0.03976 D89 0.03828 D90 -0.01727 D91 -0.04445 D92 -0.04011 D93 -0.03966 D94 -0.06684 D95 -0.06250 D96 -0.05523 D97 -0.08242 D98 -0.07808 D99 0.06103 D100 0.09882 D101 0.05314 D102 0.07782 D103 0.11560 D104 0.06993 D105 0.08023 D106 0.11801 D107 0.07234 D108 0.20172 D109 0.20948 D110 0.21659 D111 0.03808 D112 0.06129 D113 0.00800 D114 0.00744 D115 0.03065 D116 -0.02265 D117 0.06281 D118 0.08603 D119 0.03273 D120 0.02098 D121 0.02540 D122 -0.01056 D123 0.04680 D124 0.01646 D125 0.04453 D126 0.06353 D127 0.03318 D128 0.06126 D129 0.04577 D130 0.01542 D131 0.04350 D132 -0.04514 D133 -0.02352 D134 -0.03314 D135 -0.09126 D136 -0.08550 D137 -0.04562 D138 -0.07687 D139 -0.07111 D140 -0.03123 D141 -0.09183 D142 -0.08607 D143 -0.04619 D144 0.01336 D145 0.01343 D146 0.03643 D147 -0.11824 D148 -0.12984 D149 -0.11419 D150 -0.16375 D151 -0.17535 D152 -0.15969 D153 -0.12384 D154 -0.13545 D155 -0.11979 D156 -0.04712 D157 -0.01769 D158 -0.05125 D159 0.09148 D160 0.08311 D161 0.07239 D162 0.06402 D163 0.09540 D164 0.08704 D165 0.00802 D166 0.00819 D167 0.03374 D168 -0.04553 D169 -0.06376 D170 -0.00178 D171 -0.02001 D172 -0.02573 D173 -0.04396 D174 -0.02255 D175 -0.03122 D176 -0.04463 D177 0.11434 D178 0.13189 D179 0.09354 D180 0.11862 D181 0.12756 D182 0.14716 D183 -0.01838 D184 -0.02349 D185 -0.02477 D186 0.00818 D187 0.00953 D188 0.00336 D189 0.02069 D190 0.01622 D191 -0.00882 D192 0.08200 D193 0.06672 D194 0.12459 D195 -0.13157 D196 -0.14484 D197 -0.14006 D198 -0.12748 D199 -0.14430 D200 -0.11347 D201 -0.15161 D202 -0.17194 D203 -0.13049 D204 -0.06595 D205 -0.06659 D206 -0.08221 D207 0.03917 D208 0.06413 D209 0.00801 Cosine: 0.905 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 5.09646 -4.09646 Cosine: 0.905 > 0.500 Length: 1.122 GDIIS step was calculated using 2 of the last 43 vectors. Maximum step size ( 0.245) exceeded in Quadratic search. -- Step size scaled by 0.289 Iteration 1 RMS(Cart)= 0.11806733 RMS(Int)= 0.00099552 Iteration 2 RMS(Cart)= 0.00338684 RMS(Int)= 0.00005498 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00005498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05619 -0.00003 -0.00015 -0.00002 -0.00017 2.05602 R2 2.04072 0.00025 -0.00018 0.00013 -0.00005 2.04067 R3 2.05317 -0.00025 -0.00035 -0.00001 -0.00037 2.05280 R4 2.04233 0.00000 -0.00026 -0.00005 -0.00030 2.04203 R5 2.05182 -0.00042 -0.00009 -0.00024 -0.00033 2.05149 R6 2.08483 -0.00009 -0.00033 -0.00007 -0.00040 2.08443 R7 2.09331 -0.00001 0.00011 0.00003 0.00014 2.09345 R8 2.07763 -0.00010 0.00018 -0.00016 0.00002 2.07765 R9 2.07565 0.00004 0.00015 -0.00006 0.00010 2.07575 R10 2.06988 -0.00024 -0.00028 0.00027 -0.00001 2.06987 R11 2.07698 -0.00066 -0.00032 -0.00026 -0.00058 2.07640 R12 2.07181 -0.00004 -0.00015 -0.00001 -0.00016 2.07165 R13 2.07417 -0.00018 0.00039 -0.00047 -0.00008 2.07409 R14 2.07085 -0.00001 -0.00005 0.00010 0.00004 2.07089 R15 2.07784 -0.00008 -0.00021 -0.00015 -0.00036 2.07749 R16 2.06490 0.00013 -0.00009 0.00042 0.00033 2.06523 R17 2.06644 0.00013 -0.00003 -0.00006 -0.00010 2.06634 R18 2.06528 -0.00015 -0.00014 -0.00003 -0.00016 2.06511 R19 2.06410 -0.00007 -0.00012 0.00000 -0.00012 2.06398 R20 1.90876 -0.00000 0.00008 -0.00000 0.00007 1.90883 R21 1.91129 0.00070 0.00094 0.00024 0.00117 1.91246 R22 1.91027 0.00014 0.00020 0.00008 0.00028 1.91055 R23 1.90738 0.00016 0.00028 0.00011 0.00039 1.90777 R24 1.84868 0.00051 0.00027 -0.00016 0.00011 1.84879 R25 1.84526 -0.00019 -0.00019 -0.00002 -0.00021 1.84505 R26 1.85516 0.00229 0.00261 0.00004 0.00266 1.85782 R27 2.53043 0.00010 0.00027 0.00004 0.00031 2.53074 R28 2.53453 0.00024 -0.00003 0.00020 0.00017 2.53470 R29 2.47030 0.00085 0.00024 -0.00017 0.00007 2.47037 R30 2.61678 0.00154 -0.00012 -0.00014 -0.00025 2.61653 R31 2.63532 0.00102 -0.00021 0.00010 -0.00012 2.63520 R32 2.66662 -0.00026 -0.00011 -0.00016 -0.00027 2.66636 R33 2.62095 -0.00010 -0.00047 -0.00014 -0.00062 2.62034 R34 2.52388 0.00013 0.00002 -0.00005 -0.00003 2.52385 R35 2.62823 -0.00020 0.00027 0.00026 0.00055 2.62878 R36 2.54581 0.00011 0.00029 -0.00024 0.00005 2.54586 R37 2.55972 0.00046 0.00007 0.00047 0.00054 2.56026 R38 2.53059 -0.00001 0.00006 -0.00004 0.00002 2.53061 R39 2.85645 0.00001 0.00014 -0.00038 -0.00025 2.85620 R40 2.65519 -0.00062 -0.00075 0.00013 -0.00062 2.65457 R41 2.55614 -0.00020 -0.00013 -0.00002 -0.00016 2.55598 R42 2.60205 0.00089 0.00036 0.00038 0.00074 2.60279 R43 2.80243 -0.00015 -0.00024 0.00002 -0.00022 2.80221 R44 2.87079 -0.00008 -0.00013 -0.00005 -0.00018 2.87061 R45 2.60834 0.00079 0.00141 0.00024 0.00165 2.61000 R46 2.32734 -0.00044 -0.00035 -0.00020 -0.00055 2.32678 R47 2.94256 0.00329 -0.00018 -0.00044 -0.00062 2.94194 R48 2.92973 -0.00054 0.00036 -0.00046 -0.00010 2.92963 R49 2.65524 0.00023 -0.00065 0.00054 -0.00011 2.65513 R50 2.92977 -0.00159 -0.00185 -0.00097 -0.00282 2.92695 R51 2.89652 0.00170 -0.00018 -0.00054 -0.00060 2.89592 R52 2.66088 0.00038 -0.00053 -0.00024 -0.00077 2.66010 R53 2.90123 0.00049 -0.00058 0.00005 -0.00052 2.90071 R54 2.70121 0.00123 0.00053 0.00047 0.00100 2.70221 R55 2.93969 0.00107 -0.00045 -0.00100 -0.00157 2.93811 R56 2.65835 0.00409 0.00207 0.00136 0.00343 2.66178 R57 2.87991 -0.00361 -0.00059 -0.00055 -0.00113 2.87878 R58 2.70660 -0.00267 -0.00024 -0.00023 -0.00047 2.70612 R59 2.87564 0.00156 0.00154 0.00001 0.00155 2.87720 R60 2.70747 -0.00055 0.00152 -0.00084 0.00074 2.70821 R61 2.71704 0.00197 0.00069 -0.00004 0.00065 2.71769 R62 2.69001 -0.00532 -0.00079 -0.00045 -0.00123 2.68878 R63 2.77511 -0.00011 0.00066 0.00086 0.00152 2.77663 R64 2.69175 0.00131 -0.00023 0.00049 0.00019 2.69194 R65 2.73590 -0.00234 -0.00086 0.00077 -0.00009 2.73581 R66 2.75658 0.00077 0.00037 -0.00008 0.00029 2.75686 R67 3.03052 -0.00070 -0.00046 -0.00023 -0.00069 3.02983 R68 1.83756 -0.00029 -0.00026 -0.00003 -0.00029 1.83727 R69 3.03928 -0.00176 -0.00112 -0.00032 -0.00144 3.03783 R70 1.83804 -0.00040 -0.00041 -0.00003 -0.00045 1.83760 R71 3.01072 0.00093 0.00047 0.00017 0.00064 3.01136 R72 1.83735 -0.00023 -0.00022 0.00001 -0.00021 1.83714 R73 3.03744 0.00015 -0.00006 -0.00003 -0.00009 3.03735 R74 1.83673 -0.00038 -0.00041 0.00001 -0.00040 1.83633 R75 2.81056 0.00037 0.00007 -0.00012 -0.00005 2.81051 R76 2.78843 0.00076 0.00035 -0.00013 0.00022 2.78865 R77 2.79117 -0.00034 -0.00031 0.00017 -0.00013 2.79104 R78 3.02542 -0.00036 -0.00071 0.00002 -0.00069 3.02473 R79 3.01524 -0.00203 0.00037 0.00119 0.00155 3.01680 R80 3.01012 -0.00069 0.00079 0.00024 0.00103 3.01115 R81 3.07444 -0.00034 -0.00064 0.00094 0.00029 3.07474 R82 3.10071 -0.00148 -0.00023 0.00042 0.00019 3.10091 A1 2.02112 -0.00011 -0.00001 -0.00007 -0.00008 2.02104 A2 2.01206 -0.00009 0.00014 -0.00011 0.00002 2.01208 A3 2.24992 0.00020 -0.00015 0.00020 0.00004 2.24996 A4 2.16117 0.00002 -0.00071 0.00080 0.00008 2.16125 A5 2.13926 -0.00048 0.00096 -0.00051 0.00044 2.13970 A6 1.98256 0.00043 -0.00028 -0.00022 -0.00048 1.98207 A7 2.02939 0.00018 0.00048 0.00044 0.00091 2.03030 A8 1.93513 0.00108 -0.00027 0.00005 -0.00023 1.93490 A9 2.31794 -0.00128 -0.00044 -0.00046 -0.00090 2.31704 A10 2.21477 -0.00020 -0.00013 -0.00048 -0.00062 2.21414 A11 1.83531 -0.00039 0.00026 -0.00032 -0.00004 1.83526 A12 2.23310 0.00059 -0.00010 0.00079 0.00067 2.23377 A13 2.06561 -0.00014 -0.00067 0.00007 -0.00060 2.06501 A14 2.13784 -0.00047 0.00003 -0.00045 -0.00041 2.13742 A15 2.07970 0.00061 0.00064 0.00037 0.00101 2.08071 A16 2.06271 0.00010 0.00016 0.00009 0.00024 2.06295 A17 2.06514 -0.00008 0.00003 0.00004 0.00007 2.06522 A18 2.15521 -0.00002 -0.00018 -0.00012 -0.00031 2.15490 A19 2.14583 0.00003 0.00022 -0.00052 -0.00031 2.14553 A20 2.00192 -0.00026 -0.00003 0.00003 0.00001 2.00193 A21 2.13532 0.00024 -0.00017 0.00049 0.00033 2.13565 A22 2.07533 0.00004 0.00025 -0.00029 -0.00005 2.07528 A23 2.03902 -0.00006 -0.00022 0.00053 0.00030 2.03932 A24 2.16883 0.00002 -0.00003 -0.00023 -0.00025 2.16858 A25 2.02692 0.00004 0.00077 0.00011 0.00089 2.02780 A26 2.12044 -0.00003 -0.00041 0.00043 0.00002 2.12046 A27 2.13580 -0.00001 -0.00035 -0.00054 -0.00089 2.13492 A28 2.01626 0.00006 -0.00035 0.00013 -0.00022 2.01604 A29 2.16104 -0.00016 0.00008 -0.00021 -0.00014 2.16090 A30 2.10550 0.00009 0.00023 0.00011 0.00034 2.10584 A31 1.83120 -0.00002 0.00026 -0.00013 0.00013 1.83134 A32 1.91952 0.00005 0.00031 0.00034 0.00065 1.92017 A33 1.92972 -0.00005 -0.00003 -0.00039 -0.00042 1.92930 A34 1.92032 0.00003 -0.00030 0.00002 -0.00028 1.92004 A35 1.94190 -0.00003 -0.00041 0.00028 -0.00013 1.94177 A36 1.91957 0.00002 0.00018 -0.00012 0.00006 1.91963 A37 1.91452 -0.00132 0.00005 0.00097 0.00102 1.91555 A38 1.95222 0.00083 0.00025 -0.00075 -0.00049 1.95173 A39 1.93462 -0.00053 -0.00055 0.00064 0.00008 1.93469 A40 1.78145 -0.00303 -0.00093 0.00010 -0.00087 1.78058 A41 1.98232 0.00258 -0.00007 -0.00078 -0.00083 1.98149 A42 1.89415 0.00141 0.00128 -0.00029 0.00100 1.89516 A43 1.89873 0.00108 -0.00140 -0.00012 -0.00146 1.89727 A44 1.90515 -0.00100 -0.00274 0.00233 -0.00037 1.90478 A45 1.88764 -0.00029 -0.00009 -0.00219 -0.00234 1.88531 A46 1.77087 0.00084 -0.00020 0.00012 -0.00032 1.77054 A47 2.00025 -0.00186 0.00199 0.00337 0.00545 2.00570 A48 1.99666 0.00129 0.00208 -0.00319 -0.00101 1.99565 A49 1.91391 -0.00198 0.00069 -0.00052 0.00017 1.91408 A50 1.92512 -0.00032 0.00191 -0.00044 0.00147 1.92658 A51 1.90303 0.00050 -0.00057 0.00041 -0.00016 1.90288 A52 1.81227 0.00042 0.00018 -0.00018 -0.00002 1.81225 A53 2.01441 0.00059 -0.00126 0.00069 -0.00056 2.01385 A54 1.89276 0.00077 -0.00076 -0.00002 -0.00078 1.89198 A55 1.94229 0.00059 0.00217 -0.00043 0.00189 1.94418 A56 1.94180 -0.00013 0.00254 -0.00084 0.00182 1.94362 A57 1.95392 -0.00042 -0.00185 0.00023 -0.00171 1.95222 A58 1.78888 -0.00053 -0.00218 -0.00031 -0.00289 1.78600 A59 1.95859 -0.00212 -0.00129 -0.00001 -0.00123 1.95736 A60 1.87057 0.00270 0.00066 0.00135 0.00214 1.87271 A61 1.88218 0.00041 -0.00071 0.00123 0.00052 1.88271 A62 1.93059 0.00331 -0.00006 -0.00009 -0.00016 1.93043 A63 1.91680 0.00003 -0.00036 -0.00052 -0.00087 1.91593 A64 1.98576 0.00109 -0.00267 -0.00053 -0.00318 1.98258 A65 1.88030 0.00192 0.00108 -0.00027 0.00078 1.88108 A66 1.86718 -0.00682 0.00280 0.00012 0.00294 1.87012 A67 1.89534 0.00173 0.00339 -0.00071 0.00266 1.89800 A68 1.91734 -0.00107 -0.00060 -0.00104 -0.00167 1.91567 A69 1.92381 -0.00102 0.00055 -0.00088 -0.00031 1.92350 A70 2.00019 -0.00374 -0.00077 -0.00231 -0.00298 1.99721 A71 1.80304 -0.00040 -0.00131 0.00232 0.00087 1.80391 A72 1.92088 0.00455 -0.00118 0.00276 0.00164 1.92252 A73 1.92771 -0.00216 -0.00216 0.00147 -0.00068 1.92703 A74 1.86412 0.00171 -0.00109 0.00240 0.00130 1.86542 A75 1.95525 0.00144 -0.00090 0.00055 -0.00034 1.95491 A76 2.01751 0.00524 -0.00001 -0.00279 -0.00279 2.01472 A77 1.80941 0.00010 0.00206 0.00018 0.00222 1.81163 A78 1.89150 -0.00644 0.00222 -0.00197 0.00025 1.89175 A79 1.88748 0.00045 0.00050 0.00207 0.00262 1.89009 A80 1.92521 -0.00037 -0.00006 -0.00082 -0.00096 1.92426 A81 1.90971 -0.00019 0.00081 -0.00085 0.00009 1.90980 A82 1.97250 0.00014 -0.00095 -0.00057 -0.00133 1.97116 A83 1.87204 0.00034 -0.00016 0.00093 0.00035 1.87238 A84 1.89558 -0.00036 -0.00009 -0.00074 -0.00070 1.89488 A85 1.91436 -0.00067 -0.00108 -0.00060 -0.00168 1.91268 A86 1.95510 0.00753 -0.00203 -0.00242 -0.00444 1.95066 A87 1.86001 0.00561 -0.00346 0.00292 -0.00052 1.85949 A88 1.91972 -0.00432 0.00054 0.00119 0.00172 1.92144 A89 1.91855 -0.00077 0.00143 -0.00291 -0.00150 1.91705 A90 1.89503 -0.00724 0.00462 0.00180 0.00642 1.90145 A91 1.91565 -0.00034 0.00032 0.00055 0.00086 1.91652 A92 1.90696 0.00656 0.00076 0.00257 0.00333 1.91029 A93 1.86479 0.00078 -0.00012 0.00121 0.00109 1.86588 A94 1.94360 -0.00515 -0.00128 -0.00022 -0.00151 1.94209 A95 1.88973 0.00209 0.00026 0.00067 0.00091 1.89065 A96 1.94137 -0.00375 0.00012 -0.00470 -0.00458 1.93679 A97 1.93842 -0.00014 -0.00011 0.00015 0.00004 1.93846 A98 2.06774 0.00009 0.00035 -0.00026 0.00008 2.06781 A99 1.82538 -0.00095 0.00041 0.00022 0.00064 1.82601 A100 1.84621 -0.00015 -0.00017 0.00026 0.00005 1.84626 A101 2.21613 -0.00145 0.00004 -0.00109 -0.00114 2.21499 A102 2.19462 0.00115 -0.00325 0.00091 -0.00242 2.19220 A103 2.04735 -0.00022 0.00027 -0.00040 -0.00014 2.04721 A104 2.12504 -0.00073 0.00202 -0.00111 0.00089 2.12593 A105 2.04318 0.00105 -0.00065 0.00330 0.00263 2.04581 A106 2.05892 -0.00022 -0.00172 0.00055 -0.00121 2.05772 A107 2.04656 -0.00028 -0.00220 -0.00052 -0.00275 2.04381 A108 2.07719 0.00013 -0.00074 0.00015 -0.00062 2.07657 A109 2.03421 0.00009 -0.00360 0.00052 -0.00325 2.03096 A110 2.00937 0.00012 -0.00354 0.00057 -0.00311 2.00626 A111 2.11064 -0.00020 -0.00443 0.00031 -0.00425 2.10639 A112 1.95053 -0.00012 -0.00030 0.00026 -0.00005 1.95049 A113 1.94714 0.00004 0.00051 0.00024 0.00074 1.94788 A114 1.99319 0.00003 0.00037 -0.00004 0.00033 1.99352 A115 1.91278 -0.00030 0.00013 -0.00045 -0.00032 1.91246 A116 1.93004 0.00144 0.00058 0.00098 0.00149 1.93153 A117 1.89150 -0.00049 0.00589 0.00166 0.00702 1.89852 A118 1.85278 0.00010 0.00036 0.00090 0.00126 1.85404 A119 1.88904 0.00157 0.00039 -0.00029 0.00010 1.88913 A120 1.90458 -0.00062 -0.00289 0.00089 -0.00200 1.90257 A121 2.12691 -0.00267 -0.00386 0.00054 -0.00332 2.12359 A122 2.13212 -0.03060 -0.00745 -0.00276 -0.01021 2.12192 A123 2.11461 -0.01158 -0.00232 0.00208 -0.00024 2.11437 A124 2.21476 -0.02429 -0.00563 0.00294 -0.00269 2.21207 A125 1.79533 -0.00012 0.00092 -0.00037 0.00054 1.79587 A126 2.02352 0.00033 -0.00010 -0.00023 -0.00034 2.02318 A127 1.77773 0.00071 0.00048 0.00044 0.00093 1.77866 A128 2.02231 -0.00011 0.00024 -0.00003 0.00021 2.02251 A129 1.78821 0.00050 0.00023 -0.00012 0.00010 1.78831 A130 2.02059 -0.00112 -0.00150 0.00031 -0.00118 2.01941 A131 2.00263 0.00037 -0.00074 0.00011 -0.00064 2.00199 A132 1.80445 0.00128 0.00316 -0.00012 0.00304 1.80749 A133 1.78925 -0.00195 -0.00131 0.00015 -0.00116 1.78809 A134 2.04552 -0.00779 0.00047 0.00036 0.00083 2.04635 A135 1.98694 -0.00564 -0.00013 0.00046 0.00032 1.98726 A136 1.80411 0.01605 -0.00151 -0.00110 -0.00261 1.80150 A137 2.02964 -0.00080 -0.00143 0.00034 -0.00108 2.02855 A138 1.80972 0.01107 0.00397 0.00033 0.00429 1.81401 A139 1.70318 0.00480 -0.00059 0.00077 0.00019 1.70337 A140 2.05630 -0.00364 -0.00036 -0.00150 -0.00187 2.05444 A141 2.00550 0.00331 0.00224 -0.00100 0.00124 2.00674 A142 1.81289 -0.01398 -0.00398 0.00164 -0.00234 1.81055 D1 3.13813 -0.00034 -0.00102 0.00066 -0.00036 3.13777 D2 -0.01844 -0.00040 -0.00351 0.00229 -0.00121 -0.01965 D3 3.14086 0.00000 0.00067 0.00033 0.00100 -3.14133 D4 0.01418 0.00006 0.00315 -0.00129 0.00185 0.01603 D5 -3.10189 0.00068 0.00310 -0.00374 -0.00063 -3.10252 D6 0.01860 -0.00074 0.00173 -0.00002 0.00172 0.02032 D7 3.10082 -0.00060 -0.00455 0.00364 -0.00092 3.09990 D8 0.19395 0.00115 0.01123 0.00308 0.01433 0.20827 D9 -0.01996 0.00079 -0.00318 -0.00005 -0.00324 -0.02321 D10 -2.92684 0.00254 0.01259 -0.00061 0.01201 -2.91483 D11 0.02900 0.00013 0.00779 -0.00275 0.00505 0.03405 D12 -3.10723 0.00069 0.00357 -0.00089 0.00269 -3.10454 D13 3.13477 -0.00049 0.00192 -0.00197 -0.00004 3.13473 D14 -0.00146 0.00007 -0.00230 -0.00011 -0.00240 -0.00386 D15 -0.03191 -0.00048 -0.00768 0.00366 -0.00402 -0.03594 D16 3.11828 -0.00077 -0.00773 0.00481 -0.00292 3.11536 D17 -3.12788 0.00023 -0.00021 0.00264 0.00243 -3.12545 D18 0.02231 -0.00006 -0.00026 0.00380 0.00353 0.02584 D19 -0.01020 0.00040 0.00042 0.00008 0.00049 -0.00971 D20 3.08760 -0.00030 -0.00674 0.00106 -0.00567 3.08193 D21 -0.00476 0.00029 -0.00234 -0.00010 -0.00244 -0.00719 D22 3.13027 -0.00040 0.00282 -0.00238 0.00045 3.13072 D23 0.01194 -0.00049 0.00314 0.00010 0.00324 0.01518 D24 2.92257 -0.00266 -0.01184 0.00030 -0.01153 2.91104 D25 -3.12422 0.00009 -0.00113 0.00199 0.00085 -3.12337 D26 -0.21359 -0.00208 -0.01612 0.00219 -0.01392 -0.22751 D27 0.01333 0.00041 0.00296 -0.00193 0.00102 0.01435 D28 -3.13657 0.00069 0.00301 -0.00305 -0.00005 -3.13662 D29 -2.95247 0.00023 -0.00152 -0.00022 -0.00175 -2.95422 D30 -0.28643 -0.00066 -0.01240 0.00033 -0.01206 -0.29849 D31 0.19779 -0.00006 -0.00157 0.00095 -0.00063 0.19716 D32 2.86383 -0.00095 -0.01245 0.00150 -0.01094 2.85289 D33 -0.00109 0.00002 0.00065 -0.00020 0.00045 -0.00063 D34 -3.12571 -0.00002 -0.00110 -0.00076 -0.00186 -3.12757 D35 3.12325 0.00002 0.00105 -0.00008 0.00097 3.12421 D36 -0.00137 -0.00002 -0.00071 -0.00065 -0.00135 -0.00272 D37 -0.89067 -0.00001 0.00280 -0.00009 0.00272 -0.88796 D38 1.11811 0.00001 0.00312 -0.00003 0.00309 1.12120 D39 -3.01997 0.00001 0.00252 0.00026 0.00278 -3.01719 D40 2.26820 -0.00001 0.00240 -0.00020 0.00220 2.27040 D41 -2.00620 0.00001 0.00272 -0.00015 0.00257 -2.00363 D42 0.13890 0.00001 0.00212 0.00014 0.00227 0.14117 D43 3.00316 0.00005 -0.00215 0.00005 -0.00211 3.00105 D44 0.25982 -0.00049 -0.00658 -0.00574 -0.01232 0.24750 D45 -0.15411 0.00008 -0.00053 0.00056 0.00003 -0.15408 D46 -2.89745 -0.00045 -0.00496 -0.00523 -0.01018 -2.90763 D47 -0.00603 -0.00014 0.00051 -0.00111 -0.00060 -0.00662 D48 3.12855 -0.00007 0.00269 -0.00030 0.00240 3.13094 D49 3.14096 -0.00005 -0.00052 -0.00139 -0.00191 3.13905 D50 -0.00765 0.00002 0.00166 -0.00057 0.00109 -0.00656 D51 -2.97708 0.00001 -0.00096 -0.00025 -0.00121 -2.97829 D52 -0.21483 0.00012 0.00387 0.00429 0.00816 -0.20667 D53 0.15922 -0.00008 0.00005 0.00002 0.00008 0.15929 D54 2.92147 0.00004 0.00489 0.00456 0.00944 2.93092 D55 -3.13652 0.00013 0.00605 0.00208 0.00812 -3.12840 D56 0.03497 0.00019 0.00770 0.00119 0.00889 0.04386 D57 0.01216 0.00006 0.00385 0.00125 0.00510 0.01726 D58 -3.09954 0.00012 0.00550 0.00036 0.00586 -3.09367 D59 -2.25725 -0.00002 -0.00300 0.00034 -0.00266 -2.25992 D60 1.99834 0.00006 -0.00306 0.00056 -0.00249 1.99585 D61 -0.13402 0.00002 -0.00252 0.00043 -0.00209 -0.13611 D62 0.87688 0.00006 -0.00068 0.00120 0.00052 0.87740 D63 -1.15072 0.00013 -0.00073 0.00143 0.00069 -1.15002 D64 3.00011 0.00010 -0.00020 0.00130 0.00110 3.00121 D65 2.96656 0.00009 -0.00614 0.00107 -0.00504 2.96152 D66 0.36704 0.00005 0.01770 -0.00179 0.01587 0.38292 D67 -0.20390 0.00002 -0.00774 0.00192 -0.00579 -0.20969 D68 -2.80342 -0.00001 0.01610 -0.00094 0.01513 -2.78829 D69 -0.46786 0.00072 -0.00011 -0.00263 -0.00273 -0.47059 D70 -2.52502 0.00178 -0.00274 -0.00177 -0.00450 -2.52952 D71 1.68918 0.00023 -0.00124 -0.00199 -0.00323 1.68595 D72 1.60456 -0.00050 -0.00030 -0.00301 -0.00331 1.60125 D73 -0.45260 0.00056 -0.00293 -0.00215 -0.00507 -0.45768 D74 -2.52159 -0.00099 -0.00143 -0.00237 -0.00380 -2.52539 D75 -2.64346 0.00054 0.00063 -0.00365 -0.00302 -2.64648 D76 1.58256 0.00161 -0.00200 -0.00279 -0.00479 1.57777 D77 -0.48643 0.00006 -0.00050 -0.00301 -0.00351 -0.48994 D78 -2.02229 -0.00061 0.00776 0.00506 0.01281 -2.00948 D79 0.12605 0.00466 0.00537 0.00550 0.01086 0.13691 D80 2.19289 -0.00190 0.00798 0.00515 0.01314 2.20603 D81 2.21541 0.00226 0.00812 0.00422 0.01233 2.22773 D82 -1.91944 0.00753 0.00572 0.00465 0.01037 -1.90906 D83 0.14740 0.00097 0.00834 0.00430 0.01265 0.16005 D84 0.11747 0.00023 0.00810 0.00518 0.01328 0.13075 D85 2.26581 0.00550 0.00571 0.00561 0.01133 2.27714 D86 -1.95053 -0.00106 0.00833 0.00527 0.01361 -1.93693 D87 -0.79523 0.00022 0.00572 -0.00426 0.00146 -0.79377 D88 1.36951 -0.00001 0.00530 -0.00306 0.00225 1.37176 D89 -2.94563 -0.00142 0.00491 -0.00354 0.00135 -2.94428 D90 0.57278 -0.00010 0.02755 0.00070 0.02824 0.60103 D91 -1.50422 0.00007 0.02480 0.00206 0.02687 -1.47735 D92 2.77774 -0.00186 0.02579 0.00066 0.02650 2.80424 D93 2.57997 -0.00041 0.02385 0.00333 0.02712 2.60710 D94 0.50297 -0.00024 0.02109 0.00469 0.02575 0.52871 D95 -1.49825 -0.00217 0.02209 0.00329 0.02538 -1.47287 D96 -1.54227 0.00073 0.02736 0.00134 0.02867 -1.51361 D97 2.66390 0.00090 0.02461 0.00270 0.02729 2.69120 D98 0.66268 -0.00103 0.02560 0.00130 0.02693 0.68961 D99 -2.95279 0.00011 -0.00410 0.00383 -0.00032 -2.95310 D100 -0.80180 -0.00258 -0.00283 0.00031 -0.00255 -0.80434 D101 1.28790 0.00072 -0.00556 0.00399 -0.00156 1.28634 D102 1.32797 -0.00112 -0.00138 0.00302 0.00163 1.32959 D103 -2.80423 -0.00382 -0.00011 -0.00051 -0.00060 -2.80483 D104 -0.71453 -0.00051 -0.00284 0.00317 0.00038 -0.71415 D105 -0.83541 -0.00012 -0.00483 0.00055 -0.00429 -0.83970 D106 1.31558 -0.00282 -0.00355 -0.00298 -0.00652 1.30906 D107 -2.87790 0.00048 -0.00628 0.00070 -0.00553 -2.88344 D108 2.48327 0.00009 0.01413 -0.00361 0.01052 2.49379 D109 -1.67878 0.00003 0.01359 -0.00314 0.01054 -1.66824 D110 0.35628 0.00072 0.01632 -0.00285 0.01338 0.36966 D111 2.74668 0.00060 -0.00366 -0.00134 -0.00500 2.74168 D112 0.62813 -0.00378 -0.00050 -0.00366 -0.00416 0.62397 D113 -1.43904 0.00127 -0.00461 0.00015 -0.00447 -1.44351 D114 -1.48712 -0.00162 -0.00187 -0.00226 -0.00412 -1.49124 D115 2.67752 -0.00600 0.00129 -0.00458 -0.00328 2.67424 D116 0.61035 -0.00095 -0.00282 -0.00077 -0.00360 0.60675 D117 0.66380 -0.00029 -0.00363 -0.00156 -0.00520 0.65860 D118 -1.45475 -0.00467 -0.00047 -0.00388 -0.00436 -1.45910 D119 2.76126 0.00038 -0.00459 -0.00008 -0.00467 2.75660 D120 1.07465 0.00115 -0.00910 0.00540 -0.00370 1.07095 D121 -1.08810 0.00294 -0.00864 0.00526 -0.00338 -1.09148 D122 -3.11184 0.00152 -0.00758 0.00509 -0.00248 -3.11432 D123 2.01486 -0.00005 -0.03515 -0.01110 -0.04617 1.96869 D124 -0.12163 0.00001 -0.03480 -0.01116 -0.04594 -0.16757 D125 -2.21030 0.00015 -0.03402 -0.01052 -0.04450 -2.25480 D126 -2.19098 0.00028 -0.03265 -0.01217 -0.04474 -2.23572 D127 1.95572 0.00034 -0.03231 -0.01223 -0.04451 1.91121 D128 -0.13295 0.00048 -0.03152 -0.01159 -0.04308 -0.17603 D129 -0.12647 -0.00123 -0.03486 -0.01176 -0.04660 -0.17307 D130 -2.26295 -0.00117 -0.03451 -0.01182 -0.04637 -2.30932 D131 1.93156 -0.00103 -0.03373 -0.01118 -0.04493 1.88663 D132 1.31192 -0.00094 -0.01131 -0.01657 -0.02787 1.28405 D133 -0.88672 0.00029 -0.01172 -0.01617 -0.02807 -0.91480 D134 -2.83748 0.00045 -0.00886 -0.01656 -0.02523 -2.86271 D135 0.96424 0.00181 0.00999 -0.01064 -0.00065 0.96359 D136 3.09810 0.00305 0.00760 -0.01222 -0.00462 3.09348 D137 -1.08508 -0.00496 0.01252 -0.01394 -0.00142 -1.08650 D138 -1.15741 -0.00197 0.01287 -0.01180 0.00105 -1.15637 D139 0.97645 -0.00072 0.01048 -0.01338 -0.00292 0.97352 D140 3.07645 -0.00873 0.01539 -0.01511 0.00028 3.07673 D141 3.05142 -0.00042 0.01122 -0.01124 -0.00001 3.05141 D142 -1.09791 0.00082 0.00882 -0.01282 -0.00398 -1.10189 D143 1.00210 -0.00719 0.01374 -0.01455 -0.00078 1.00132 D144 -1.79751 -0.00315 -0.01085 -0.00603 -0.01688 -1.81439 D145 0.24814 -0.00155 -0.01128 -0.00499 -0.01628 0.23186 D146 2.38964 -0.00309 -0.01224 -0.00570 -0.01794 2.37170 D147 -2.38200 -0.00144 0.01830 -0.00160 0.01670 -2.36530 D148 1.78216 -0.00208 0.01823 -0.00386 0.01436 1.79651 D149 -0.32749 0.00137 0.01870 -0.00133 0.01736 -0.31013 D150 1.76205 -0.00019 0.01486 0.00180 0.01664 1.77869 D151 -0.35697 -0.00083 0.01479 -0.00046 0.01429 -0.34268 D152 -2.46662 0.00261 0.01526 0.00207 0.01729 -2.44933 D153 -0.26065 -0.00046 0.01783 -0.00158 0.01629 -0.24436 D154 -2.37967 -0.00110 0.01775 -0.00385 0.01394 -2.36573 D155 1.79386 0.00235 0.01822 -0.00131 0.01695 1.81081 D156 -1.35928 -0.00121 -0.02115 -0.01125 -0.03244 -1.39172 D157 0.66305 0.00013 -0.01768 -0.01124 -0.02905 0.63400 D158 2.80641 -0.00218 -0.01999 -0.01118 -0.03122 2.77519 D159 -3.02539 -0.00334 0.00467 -0.00186 0.00282 -3.02256 D160 0.39556 -0.00100 0.02296 -0.00236 0.02059 0.41616 D161 -0.87299 -0.00129 0.00102 0.00002 0.00106 -0.87194 D162 2.54796 0.00106 0.01931 -0.00048 0.01882 2.56678 D163 1.14814 -0.00248 0.00514 -0.00279 0.00235 1.15049 D164 -1.71409 -0.00014 0.02343 -0.00329 0.02012 -1.69397 D165 1.53760 -0.00017 0.00711 0.00566 0.01278 1.55038 D166 -0.54105 0.00162 0.00890 0.00352 0.01243 -0.52862 D167 -2.69336 -0.00128 0.00664 0.00769 0.01433 -2.67902 D168 1.72967 -0.00023 0.01510 0.00100 0.01613 1.74580 D169 -1.01457 -0.00049 0.01048 -0.00398 0.00652 -1.00805 D170 -2.43825 0.00018 0.01505 0.00268 0.01789 -2.42036 D171 1.10069 -0.00008 0.01043 -0.00230 0.00828 1.10897 D172 -0.36316 0.00045 0.01420 0.00299 0.01703 -0.34614 D173 -3.10741 0.00019 0.00959 -0.00199 0.00742 -3.09999 D174 1.71405 -0.00016 0.03158 0.01702 0.04861 1.76265 D175 -0.32945 -0.00079 0.03065 0.01450 0.04527 -0.28419 D176 -2.46668 -0.00095 0.03194 0.01507 0.04707 -2.41961 D177 2.26857 0.00863 0.02586 -0.00448 0.02138 2.28995 D178 0.19520 0.00661 0.02838 -0.00389 0.02449 0.21969 D179 -1.90553 0.01681 0.02402 -0.00470 0.01932 -1.88621 D180 -2.01614 -0.00517 0.00407 0.00411 0.00818 -2.00796 D181 0.04616 -0.00407 0.00451 0.00575 0.01026 0.05642 D182 2.18716 -0.01150 0.00315 0.00291 0.00606 2.19322 D183 2.93636 -0.00042 -0.00240 -0.00085 -0.00325 2.93311 D184 0.71103 -0.00040 -0.00336 -0.00036 -0.00372 0.70731 D185 -1.49846 0.00028 -0.00176 -0.00095 -0.00271 -1.50116 D186 -1.64994 0.00018 0.00424 0.00015 0.00438 -1.64555 D187 0.57616 0.00043 0.00498 -0.00047 0.00451 0.58067 D188 2.79292 -0.00069 0.00339 -0.00018 0.00320 2.79613 D189 3.14119 -0.00026 0.00083 -0.00059 0.00024 3.14144 D190 0.89266 0.00855 -0.00175 -0.00103 -0.00278 0.88988 D191 -0.97893 -0.00843 -0.00068 0.00014 -0.00054 -0.97947 D192 0.14043 -0.00107 0.01161 -0.00045 0.01116 0.15160 D193 -2.14592 -0.00516 0.00974 0.00103 0.01077 -2.13515 D194 2.28126 0.00579 0.01326 -0.00098 0.01227 2.29354 D195 -3.12177 0.00061 0.00668 0.00603 0.01271 -3.10906 D196 -1.26785 0.00083 0.00786 0.00573 0.01359 -1.25426 D197 0.95002 0.00035 0.00738 0.00580 0.01317 0.96319 D198 2.57065 -0.00158 -0.02635 0.00611 -0.02024 2.55041 D199 0.34879 0.00225 -0.02831 0.00582 -0.02249 0.32630 D200 -1.85217 0.00184 -0.02723 0.00588 -0.02136 -1.87353 D201 2.37276 0.00171 -0.02055 0.00265 -0.01789 2.35486 D202 0.10233 -0.00432 -0.02187 0.00303 -0.01883 0.08350 D203 -2.13818 0.00603 -0.02116 0.00406 -0.01711 -2.15529 D204 -2.29249 -0.00141 -0.02882 -0.01384 -0.04266 -2.33514 D205 -0.11902 -0.00554 -0.03072 -0.01334 -0.04406 -0.16308 D206 2.11885 -0.00707 -0.03133 -0.01342 -0.04475 2.07409 D207 2.97701 -0.00839 0.02255 0.00134 0.02388 3.00089 D208 -1.14766 -0.00469 0.02151 0.00178 0.02329 -1.12437 D209 1.12367 -0.01850 0.01939 0.00042 0.01981 1.14348 Item Value Threshold Converged? Maximum Force 0.030601 0.002500 NO RMS Force 0.003372 0.001667 NO Maximum Displacement 0.515161 0.010000 NO RMS Displacement 0.118927 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.643654 -4.359853 4.348061 2 1 0 1.352370 -0.895630 -0.925949 3 1 0 -8.391097 1.579620 -1.258203 4 1 0 -6.075787 1.969823 -0.592956 5 1 0 -5.333243 -2.125329 -0.171191 6 1 0 -9.236091 -0.775845 -0.751144 7 1 0 -8.562631 -0.798789 -2.369600 8 1 0 5.045060 1.155045 -1.474349 9 1 0 -2.706295 0.801942 -2.138204 10 1 0 3.521681 -0.630274 -1.453960 11 1 0 -3.425746 -1.288292 -1.251823 12 1 0 5.059044 1.548528 1.380319 13 1 0 -1.974451 1.613741 0.711835 14 1 0 4.417329 -1.514371 1.330262 15 1 0 -4.312656 -0.119991 1.218658 16 1 0 4.163236 3.289480 -0.174611 17 1 0 2.829542 2.192333 -0.631592 18 1 0 -3.268338 3.574247 -1.084364 19 1 0 -1.649435 3.071130 -1.651930 20 1 0 -1.635843 -4.548902 3.057091 21 1 0 -1.803100 -3.524790 1.669867 22 1 0 -9.048737 -4.475911 -1.266483 23 1 0 -9.420094 -2.876132 -1.767175 24 1 0 6.926096 0.128450 -0.948676 25 1 0 -0.411868 0.698337 -0.577528 26 1 0 -1.465691 -1.467871 0.184793 27 6 0 2.114169 -3.925095 3.502858 28 6 0 1.361226 -1.565352 -0.078882 29 6 0 0.755202 -2.918180 1.453923 30 6 0 2.098050 -2.642214 1.709273 31 6 0 0.101951 -3.758566 2.380132 32 6 0 -7.733947 0.730699 -1.092293 33 6 0 -6.468224 0.972051 -0.727617 34 6 0 -6.019952 -1.349610 -0.495570 35 6 0 -7.276554 -1.697490 -0.855252 36 6 0 -7.602857 -3.141985 -0.778771 37 6 0 -8.289506 -0.658716 -1.305169 38 6 0 5.099631 0.574137 -0.542500 39 6 0 -2.268889 0.582589 -1.154778 40 6 0 4.311924 -0.758641 -0.706445 41 6 0 -3.070822 -0.569602 -0.500268 42 6 0 4.329795 1.264141 0.612773 43 6 0 -2.570467 1.743244 -0.200653 44 6 0 3.701342 -0.997233 0.681524 45 6 0 -4.255770 0.186367 0.164382 46 6 0 3.519794 2.475209 0.167899 47 6 0 -2.317151 3.124385 -0.789235 48 7 0 2.836473 -3.117874 2.715360 49 7 0 0.819356 -4.260879 3.403845 50 7 0 0.317429 -2.239952 0.326499 51 7 0 2.488698 -1.770191 0.698282 52 7 0 -5.539833 -0.058711 -0.506469 53 7 0 -1.208694 -4.083271 2.269020 54 7 0 -8.884274 -3.483576 -1.164600 55 8 0 6.569704 -3.430973 -2.353975 56 8 0 4.746368 -2.154885 -3.516875 57 8 0 0.943894 2.637597 2.974148 58 8 0 -0.629983 6.276880 0.410398 59 8 0 -6.819689 -4.000719 -0.372232 60 8 0 6.860661 -0.846966 -2.678702 61 8 0 0.569382 1.772196 0.567165 62 8 0 0.228423 4.643798 -1.449496 63 8 0 3.405260 0.312610 1.151754 64 8 0 -3.963974 1.578728 0.090751 65 8 0 6.434694 0.391373 -0.144598 66 8 0 -0.897500 0.322170 -1.336435 67 8 0 -2.347233 -1.202143 0.529454 68 8 0 5.101815 -1.898769 -1.054191 69 8 0 2.776807 2.985651 1.300743 70 8 0 -1.717221 4.011916 0.201053 71 8 0 0.632936 4.311561 1.128645 72 15 0 5.916360 -1.968803 -2.430268 73 15 0 1.193800 2.810308 1.409829 74 15 0 -0.352230 4.777646 -0.098083 75 1 0 7.412984 -3.424056 -1.870154 76 1 0 5.044032 -1.908644 -4.409262 77 1 0 1.358380 3.325044 3.522543 78 1 0 -0.493771 6.899855 -0.322842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0670153 0.0328067 0.0261382 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7577.2438140670 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63394777 A.U. after 12 cycles Convg = 0.6656D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012959022 RMS 0.001510675 Step number 44 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 2.45D-01 DXMaxT set to 3.47D-01 Eigenvalues --- -0.14621 0.00062 0.00316 0.00450 0.00487 Eigenvalues --- 0.00632 0.00675 0.00874 0.01047 0.01342 Eigenvalues --- 0.01460 0.01534 0.01756 0.01834 0.01883 Eigenvalues --- 0.01987 0.02019 0.02131 0.02176 0.02227 Eigenvalues --- 0.02258 0.02281 0.02323 0.02326 0.02437 Eigenvalues --- 0.02451 0.02566 0.02604 0.02710 0.02763 Eigenvalues --- 0.02864 0.02924 0.03050 0.03191 0.03229 Eigenvalues --- 0.03430 0.03495 0.03645 0.03828 0.03917 Eigenvalues --- 0.04114 0.04208 0.04334 0.04413 0.04709 Eigenvalues --- 0.04801 0.04896 0.04967 0.05091 0.05118 Eigenvalues --- 0.05173 0.05195 0.05341 0.05487 0.05490 Eigenvalues --- 0.05509 0.05521 0.05588 0.05618 0.05692 Eigenvalues --- 0.05755 0.05900 0.05987 0.06018 0.06202 Eigenvalues --- 0.06299 0.06571 0.06961 0.07129 0.07588 Eigenvalues --- 0.07811 0.08007 0.08159 0.08435 0.08560 Eigenvalues --- 0.09929 0.10339 0.10938 0.11072 0.11209 Eigenvalues --- 0.11781 0.12098 0.12243 0.13361 0.13699 Eigenvalues --- 0.14224 0.14294 0.14388 0.14575 0.15059 Eigenvalues --- 0.15161 0.15390 0.15545 0.15910 0.15949 Eigenvalues --- 0.15974 0.15991 0.15997 0.15998 0.15999 Eigenvalues --- 0.16001 0.16005 0.16016 0.16039 0.16063 Eigenvalues --- 0.16174 0.16333 0.16511 0.16884 0.17099 Eigenvalues --- 0.17967 0.18312 0.18570 0.19179 0.19297 Eigenvalues --- 0.19862 0.19965 0.20300 0.21200 0.21419 Eigenvalues --- 0.21642 0.21796 0.21954 0.22349 0.22546 Eigenvalues --- 0.22789 0.22954 0.23134 0.23344 0.23479 Eigenvalues --- 0.23730 0.24280 0.24364 0.24715 0.24935 Eigenvalues --- 0.24969 0.25015 0.25047 0.25110 0.25431 Eigenvalues --- 0.25632 0.26002 0.26836 0.27575 0.28086 Eigenvalues --- 0.28380 0.28475 0.28794 0.29577 0.30171 Eigenvalues --- 0.33837 0.33934 0.34063 0.34100 0.34113 Eigenvalues --- 0.34233 0.34245 0.34284 0.34325 0.34348 Eigenvalues --- 0.34379 0.34450 0.34483 0.34605 0.34625 Eigenvalues --- 0.36948 0.37211 0.37898 0.38281 0.39393 Eigenvalues --- 0.39816 0.40253 0.40270 0.41306 0.41823 Eigenvalues --- 0.43025 0.43269 0.43873 0.44486 0.44732 Eigenvalues --- 0.48392 0.48542 0.48799 0.49385 0.50001 Eigenvalues --- 0.50203 0.50534 0.50970 0.51363 0.51798 Eigenvalues --- 0.51963 0.52581 0.53087 0.53356 0.54668 Eigenvalues --- 0.55348 0.55678 0.55986 0.56420 0.57372 Eigenvalues --- 0.58812 0.60844 0.61076 0.61132 0.61853 Eigenvalues --- 0.62149 0.64438 0.64999 0.71441 0.76671 Eigenvalues --- 0.76810 0.76844 0.78029 0.85811 0.91166 Eigenvalues --- 0.92868 0.94525 0.94875 0.95900 0.99108 Eigenvalues --- 0.99389 0.99576 1.00154 1.00876 1.01187 Eigenvalues --- 1.35187 3.10151 5.858541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.146209 Eigenvector: 1 R1 0.00499 R2 -0.00331 R3 0.00575 R4 0.00814 R5 -0.00053 R6 -0.00181 R7 0.00024 R8 -0.00738 R9 0.00737 R10 -0.00271 R11 -0.00957 R12 0.00294 R13 -0.00283 R14 -0.00221 R15 -0.00259 R16 -0.00109 R17 0.00138 R18 0.00057 R19 0.00045 R20 0.00459 R21 0.00691 R22 0.00714 R23 0.00788 R24 -0.00119 R25 0.00228 R26 0.01584 R27 -0.00057 R28 -0.00248 R29 -0.00332 R30 -0.00132 R31 0.00058 R32 0.00582 R33 0.00991 R34 -0.00400 R35 0.00514 R36 0.00144 R37 0.00098 R38 -0.00192 R39 0.00061 R40 -0.00205 R41 0.00477 R42 0.00479 R43 -0.00117 R44 -0.00076 R45 0.00818 R46 0.00051 R47 -0.01387 R48 -0.00635 R49 0.00425 R50 0.01821 R51 0.01087 R52 0.03672 R53 -0.01320 R54 0.00533 R55 0.00943 R56 -0.01712 R57 0.03014 R58 0.00662 R59 0.02678 R60 0.01378 R61 -0.00223 R62 0.00628 R63 0.00827 R64 -0.00882 R65 0.00266 R66 -0.01251 R67 0.00225 R68 0.00195 R69 -0.00251 R70 0.00474 R71 -0.00183 R72 0.00161 R73 0.00121 R74 0.00317 R75 0.00266 R76 0.00602 R77 -0.00012 R78 -0.00834 R79 -0.00972 R80 0.00941 R81 -0.00683 R82 -0.01693 A1 -0.00004 A2 0.00141 A3 -0.00075 A4 0.01452 A5 -0.02054 A6 0.00709 A7 -0.00823 A8 -0.00115 A9 0.01156 A10 0.01046 A11 0.00149 A12 -0.01203 A13 -0.00053 A14 0.00946 A15 -0.00908 A16 -0.00161 A17 -0.00385 A18 0.00537 A19 0.00192 A20 -0.00826 A21 0.00624 A22 -0.01734 A23 0.01267 A24 0.00459 A25 -0.00561 A26 0.00301 A27 0.00255 A28 -0.00717 A29 0.00705 A30 0.00036 A31 -0.00200 A32 0.00427 A33 0.00253 A34 -0.00287 A35 0.00493 A36 -0.00651 A37 0.00800 A38 0.01373 A39 -0.00880 A40 0.00450 A41 -0.02567 A42 0.00988 A43 -0.01525 A44 -0.02355 A45 0.03944 A46 0.01936 A47 -0.00405 A48 -0.02017 A49 -0.02131 A50 -0.02011 A51 -0.00957 A52 0.00832 A53 0.04311 A54 -0.00164 A55 -0.00083 A56 0.01346 A57 -0.00363 A58 0.02125 A59 -0.02541 A60 -0.00245 A61 -0.00612 A62 -0.02290 A63 0.00997 A64 0.01484 A65 0.00596 A66 -0.00063 A67 0.03223 A68 0.01707 A69 -0.00031 A70 -0.01359 A71 -0.01179 A72 -0.02475 A73 0.00694 A74 0.00472 A75 -0.03293 A76 -0.04865 A77 0.01019 A78 0.05880 A79 0.01768 A80 -0.00468 A81 0.00003 A82 0.03568 A83 -0.02121 A84 -0.02853 A85 -0.00550 A86 -0.00251 A87 -0.03640 A88 0.01957 A89 0.01829 A90 0.00542 A91 0.00068 A92 -0.02180 A93 0.03204 A94 0.03941 A95 -0.01618 A96 -0.03428 A97 -0.00373 A98 0.00371 A99 -0.00421 A100 -0.00367 A101 0.01132 A102 -0.00613 A103 -0.00952 A104 -0.02010 A105 0.03661 A106 0.00242 A107 0.00381 A108 0.00773 A109 -0.01411 A110 -0.01361 A111 -0.01464 A112 -0.00609 A113 -0.00458 A114 0.00184 A115 0.00811 A116 -0.01305 A117 0.04038 A118 -0.02363 A119 0.00352 A120 -0.05199 A121 0.00738 A122 0.06216 A123 0.00105 A124 -0.11324 A125 -0.01417 A126 0.00470 A127 0.01072 A128 0.01053 A129 -0.00489 A130 -0.00832 A131 0.01157 A132 0.01107 A133 0.00449 A134 -0.00982 A135 -0.03185 A136 0.01961 A137 -0.00328 A138 0.03927 A139 0.02963 A140 -0.01285 A141 0.02113 A142 -0.07165 D1 -0.02112 D2 0.02916 D3 0.02088 D4 -0.02917 D5 -0.01951 D6 0.04305 D7 0.05138 D8 0.04649 D9 -0.01073 D10 -0.01562 D11 -0.01615 D12 0.00712 D13 0.03091 D14 0.05418 D15 0.01675 D16 0.03410 D17 -0.04259 D18 -0.02524 D19 -0.06000 D20 -0.00327 D21 -0.00504 D22 -0.03351 D23 -0.02661 D24 -0.01857 D25 -0.00303 D26 0.00501 D27 0.00302 D28 -0.01365 D29 -0.03298 D30 -0.00229 D31 -0.01553 D32 0.01516 D33 -0.00108 D34 0.00738 D35 -0.00748 D36 0.00098 D37 -0.01718 D38 -0.01879 D39 -0.01887 D40 -0.01079 D41 -0.01241 D42 -0.01248 D43 0.01927 D44 -0.00914 D45 0.01152 D46 -0.01689 D47 -0.01675 D48 -0.02870 D49 0.00882 D50 -0.00314 D51 0.01465 D52 0.02947 D53 -0.01050 D54 0.00433 D55 0.00016 D56 -0.00906 D57 0.01222 D58 0.00300 D59 0.01104 D60 0.00895 D61 0.01374 D62 -0.00167 D63 -0.00376 D64 0.00103 D65 -0.03690 D66 0.04516 D67 -0.02787 D68 0.05420 D69 -0.01955 D70 0.00932 D71 -0.01744 D72 0.00212 D73 0.03099 D74 0.00423 D75 0.00475 D76 0.03362 D77 0.00686 D78 0.00028 D79 -0.02357 D80 -0.01141 D81 -0.01768 D82 -0.04153 D83 -0.02937 D84 0.00502 D85 -0.01883 D86 -0.00667 D87 0.05500 D88 0.03935 D89 0.03685 D90 -0.01567 D91 -0.04315 D92 -0.04109 D93 -0.03886 D94 -0.06634 D95 -0.06428 D96 -0.05255 D97 -0.08003 D98 -0.07797 D99 0.06058 D100 0.09792 D101 0.05267 D102 0.07755 D103 0.11488 D104 0.06964 D105 0.08042 D106 0.11776 D107 0.07251 D108 0.20283 D109 0.20984 D110 0.21747 D111 0.03781 D112 0.06141 D113 0.00831 D114 0.00804 D115 0.03164 D116 -0.02146 D117 0.06237 D118 0.08596 D119 0.03287 D120 0.02178 D121 0.02611 D122 -0.00912 D123 0.04559 D124 0.01542 D125 0.04352 D126 0.06301 D127 0.03284 D128 0.06093 D129 0.04336 D130 0.01319 D131 0.04128 D132 -0.04539 D133 -0.02128 D134 -0.03254 D135 -0.09158 D136 -0.08660 D137 -0.04871 D138 -0.07713 D139 -0.07215 D140 -0.03426 D141 -0.09292 D142 -0.08795 D143 -0.05006 D144 0.01139 D145 0.01291 D146 0.03369 D147 -0.11856 D148 -0.13049 D149 -0.11331 D150 -0.16422 D151 -0.17614 D152 -0.15896 D153 -0.12384 D154 -0.13577 D155 -0.11859 D156 -0.04925 D157 -0.01837 D158 -0.05420 D159 0.08887 D160 0.08198 D161 0.06869 D162 0.06180 D163 0.09288 D164 0.08599 D165 0.00549 D166 0.00779 D167 0.02903 D168 -0.04530 D169 -0.06400 D170 -0.00135 D171 -0.02005 D172 -0.02489 D173 -0.04359 D174 -0.02140 D175 -0.03057 D176 -0.04435 D177 0.11117 D178 0.12879 D179 0.09019 D180 0.11826 D181 0.12789 D182 0.14442 D183 -0.01871 D184 -0.02427 D185 -0.02475 D186 0.00841 D187 0.01030 D188 0.00259 D189 0.02042 D190 0.01653 D191 -0.00933 D192 0.08156 D193 0.06725 D194 0.12551 D195 -0.13035 D196 -0.14367 D197 -0.13928 D198 -0.13004 D199 -0.14772 D200 -0.11540 D201 -0.15448 D202 -0.17534 D203 -0.13262 D204 -0.07466 D205 -0.07549 D206 -0.09391 D207 0.03796 D208 0.06318 D209 0.00311 Cosine: 0.915 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.12717 -1.12717 Cosine: 0.915 > 0.500 Length: 1.124 GDIIS step was calculated using 2 of the last 44 vectors. Maximum step size ( 0.347) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.08905143 RMS(Int)= 0.00071924 Iteration 2 RMS(Cart)= 0.00290522 RMS(Int)= 0.00008999 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00008999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008999 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05602 0.00002 -0.00007 -0.00002 -0.00009 2.05592 R2 2.04067 0.00004 -0.00002 -0.00007 -0.00009 2.04058 R3 2.05280 -0.00012 -0.00015 -0.00002 -0.00017 2.05263 R4 2.04203 0.00005 -0.00012 -0.00011 -0.00023 2.04180 R5 2.05149 -0.00030 -0.00013 0.00015 0.00002 2.05151 R6 2.08443 -0.00004 -0.00016 -0.00028 -0.00044 2.08399 R7 2.09345 0.00002 0.00006 0.00019 0.00025 2.09369 R8 2.07765 -0.00014 0.00001 0.00034 0.00035 2.07799 R9 2.07575 0.00012 0.00004 0.00043 0.00047 2.07622 R10 2.06987 -0.00027 -0.00001 -0.00054 -0.00055 2.06932 R11 2.07640 -0.00047 -0.00024 -0.00009 -0.00033 2.07607 R12 2.07165 -0.00004 -0.00007 -0.00010 -0.00017 2.07148 R13 2.07409 -0.00029 -0.00003 -0.00007 -0.00010 2.07399 R14 2.07089 -0.00011 0.00002 -0.00025 -0.00023 2.07066 R15 2.07749 -0.00013 -0.00015 -0.00049 -0.00063 2.07685 R16 2.06523 0.00007 0.00013 -0.00005 0.00008 2.06531 R17 2.06634 0.00013 -0.00004 -0.00011 -0.00015 2.06619 R18 2.06511 -0.00014 -0.00007 -0.00009 -0.00016 2.06495 R19 2.06398 -0.00004 -0.00005 0.00008 0.00003 2.06400 R20 1.90883 0.00005 0.00003 0.00018 0.00021 1.90904 R21 1.91246 0.00073 0.00048 0.00089 0.00137 1.91382 R22 1.91055 0.00015 0.00011 0.00036 0.00047 1.91102 R23 1.90777 0.00018 0.00016 0.00046 0.00062 1.90839 R24 1.84879 0.00040 0.00005 0.00034 0.00039 1.84918 R25 1.84505 -0.00015 -0.00008 0.00019 0.00011 1.84516 R26 1.85782 0.00236 0.00108 0.00224 0.00332 1.86114 R27 2.53074 0.00019 0.00013 0.00021 0.00034 2.53108 R28 2.53470 0.00035 0.00007 -0.00003 0.00004 2.53473 R29 2.47037 -0.00036 0.00003 -0.00012 -0.00011 2.47026 R30 2.61653 0.00009 -0.00010 -0.00043 -0.00051 2.61601 R31 2.63520 0.00061 -0.00005 -0.00046 -0.00051 2.63469 R32 2.66636 -0.00050 -0.00011 0.00004 -0.00007 2.66628 R33 2.62034 -0.00039 -0.00025 -0.00038 -0.00065 2.61968 R34 2.52385 -0.00001 -0.00001 -0.00020 -0.00020 2.52365 R35 2.62878 0.00004 0.00022 0.00093 0.00117 2.62995 R36 2.54586 0.00006 0.00002 0.00007 0.00009 2.54594 R37 2.56026 0.00040 0.00022 0.00015 0.00037 2.56063 R38 2.53061 0.00002 0.00001 0.00005 0.00006 2.53066 R39 2.85620 0.00001 -0.00010 -0.00001 -0.00011 2.85609 R40 2.65457 -0.00046 -0.00025 -0.00028 -0.00053 2.65404 R41 2.55598 -0.00003 -0.00006 0.00013 0.00006 2.55605 R42 2.60279 0.00054 0.00030 -0.00011 0.00019 2.60298 R43 2.80221 -0.00012 -0.00009 -0.00021 -0.00030 2.80191 R44 2.87061 -0.00004 -0.00007 -0.00007 -0.00014 2.87047 R45 2.61000 0.00063 0.00067 0.00145 0.00212 2.61212 R46 2.32678 -0.00022 -0.00023 -0.00019 -0.00042 2.32636 R47 2.94194 0.00086 -0.00025 -0.00009 -0.00033 2.94161 R48 2.92963 -0.00050 -0.00004 0.00015 0.00011 2.92974 R49 2.65513 0.00012 -0.00005 -0.00030 -0.00035 2.65478 R50 2.92695 -0.00020 -0.00115 -0.00285 -0.00403 2.92292 R51 2.89592 0.00154 -0.00024 -0.00117 -0.00122 2.89470 R52 2.66010 0.00040 -0.00032 0.00012 -0.00019 2.65991 R53 2.90071 -0.00009 -0.00021 0.00069 0.00048 2.90119 R54 2.70221 0.00109 0.00041 0.00038 0.00078 2.70299 R55 2.93811 0.00016 -0.00064 -0.00061 -0.00146 2.93665 R56 2.66178 0.00233 0.00140 0.00005 0.00144 2.66322 R57 2.87878 -0.00168 -0.00046 0.00004 -0.00042 2.87836 R58 2.70612 -0.00125 -0.00019 0.00006 -0.00013 2.70599 R59 2.87720 0.00159 0.00063 0.00186 0.00249 2.87969 R60 2.70821 -0.00051 0.00030 0.00128 0.00173 2.70994 R61 2.71769 0.00092 0.00026 0.00122 0.00148 2.71918 R62 2.68878 -0.00246 -0.00050 0.00016 -0.00035 2.68843 R63 2.77663 0.00023 0.00062 0.00196 0.00258 2.77921 R64 2.69194 0.00042 0.00008 0.00000 -0.00000 2.69194 R65 2.73581 -0.00003 -0.00004 -0.00013 -0.00016 2.73565 R66 2.75686 0.00088 0.00012 -0.00017 -0.00005 2.75681 R67 3.02983 -0.00045 -0.00028 -0.00035 -0.00063 3.02920 R68 1.83727 -0.00014 -0.00012 0.00001 -0.00011 1.83715 R69 3.03783 -0.00122 -0.00059 -0.00038 -0.00097 3.03687 R70 1.83760 -0.00019 -0.00018 0.00000 -0.00018 1.83742 R71 3.01136 0.00055 0.00026 -0.00011 0.00016 3.01151 R72 1.83714 -0.00010 -0.00009 -0.00002 -0.00011 1.83703 R73 3.03735 0.00015 -0.00004 -0.00011 -0.00014 3.03721 R74 1.83633 -0.00016 -0.00016 -0.00000 -0.00016 1.83617 R75 2.81051 0.00046 -0.00002 0.00004 0.00002 2.81053 R76 2.78865 0.00033 0.00009 -0.00035 -0.00026 2.78838 R77 2.79104 0.00001 -0.00005 0.00016 0.00011 2.79114 R78 3.02473 0.00012 -0.00028 -0.00026 -0.00054 3.02419 R79 3.01680 0.00031 0.00063 0.00108 0.00172 3.01851 R80 3.01115 0.00051 0.00042 -0.00005 0.00037 3.01152 R81 3.07474 0.00087 0.00012 -0.00088 -0.00076 3.07398 R82 3.10091 -0.00075 0.00008 -0.00074 -0.00066 3.10025 A1 2.02104 -0.00014 -0.00003 -0.00014 -0.00017 2.02087 A2 2.01208 -0.00012 0.00001 0.00002 0.00003 2.01211 A3 2.24996 0.00026 0.00002 0.00010 0.00012 2.25008 A4 2.16125 -0.00000 0.00003 -0.00173 -0.00171 2.15954 A5 2.13970 -0.00024 0.00018 0.00198 0.00214 2.14184 A6 1.98207 0.00023 -0.00020 -0.00023 -0.00039 1.98168 A7 2.03030 0.00053 0.00037 0.00102 0.00139 2.03168 A8 1.93490 0.00053 -0.00009 -0.00097 -0.00108 1.93382 A9 2.31704 -0.00108 -0.00037 -0.00029 -0.00067 2.31637 A10 2.21414 -0.00030 -0.00025 -0.00053 -0.00080 2.21334 A11 1.83526 -0.00067 -0.00002 0.00077 0.00078 1.83605 A12 2.23377 0.00097 0.00027 -0.00023 0.00002 2.23379 A13 2.06501 -0.00027 -0.00025 -0.00095 -0.00120 2.06382 A14 2.13742 -0.00066 -0.00017 0.00042 0.00025 2.13767 A15 2.08071 0.00093 0.00041 0.00054 0.00095 2.08166 A16 2.06295 0.00007 0.00010 0.00000 0.00010 2.06305 A17 2.06522 -0.00007 0.00003 0.00007 0.00010 2.06532 A18 2.15490 0.00000 -0.00012 -0.00006 -0.00019 2.15471 A19 2.14553 0.00003 -0.00013 0.00022 0.00009 2.14562 A20 2.00193 -0.00027 0.00000 -0.00021 -0.00021 2.00172 A21 2.13565 0.00025 0.00013 0.00001 0.00015 2.13580 A22 2.07528 0.00003 -0.00002 -0.00012 -0.00014 2.07514 A23 2.03932 -0.00007 0.00012 0.00002 0.00015 2.03947 A24 2.16858 0.00003 -0.00010 0.00009 -0.00000 2.16857 A25 2.02780 -0.00000 0.00036 0.00049 0.00085 2.02866 A26 2.12046 0.00002 0.00001 -0.00019 -0.00019 2.12027 A27 2.13492 -0.00002 -0.00036 -0.00030 -0.00066 2.13426 A28 2.01604 -0.00003 -0.00009 -0.00045 -0.00054 2.01550 A29 2.16090 -0.00003 -0.00006 0.00028 0.00022 2.16113 A30 2.10584 0.00006 0.00014 0.00011 0.00025 2.10608 A31 1.83134 -0.00005 0.00005 0.00007 0.00012 1.83146 A32 1.92017 0.00006 0.00026 0.00038 0.00064 1.92081 A33 1.92930 -0.00002 -0.00017 -0.00003 -0.00020 1.92909 A34 1.92004 0.00008 -0.00011 -0.00012 -0.00023 1.91981 A35 1.94177 0.00000 -0.00005 -0.00008 -0.00013 1.94164 A36 1.91963 -0.00007 0.00002 -0.00020 -0.00018 1.91944 A37 1.91555 -0.00090 0.00042 -0.00071 -0.00028 1.91527 A38 1.95173 0.00036 -0.00020 0.00010 -0.00009 1.95164 A39 1.93469 -0.00012 0.00003 0.00090 0.00092 1.93562 A40 1.78058 -0.00109 -0.00036 0.00055 0.00017 1.78075 A41 1.98149 0.00095 -0.00034 -0.00048 -0.00082 1.98067 A42 1.89516 0.00079 0.00041 -0.00040 0.00002 1.89517 A43 1.89727 0.00026 -0.00060 -0.00181 -0.00232 1.89494 A44 1.90478 -0.00030 -0.00015 -0.00105 -0.00114 1.90364 A45 1.88531 -0.00033 -0.00095 0.00168 0.00064 1.88595 A46 1.77054 0.00025 -0.00013 -0.00357 -0.00415 1.76639 A47 2.00570 -0.00050 0.00222 0.00296 0.00536 2.01105 A48 1.99565 0.00065 -0.00041 0.00126 0.00104 1.99669 A49 1.91408 -0.00125 0.00007 0.00057 0.00064 1.91472 A50 1.92658 -0.00015 0.00060 0.00234 0.00294 1.92952 A51 1.90288 0.00040 -0.00006 -0.00126 -0.00133 1.90155 A52 1.81225 0.00003 -0.00001 0.00113 0.00109 1.81334 A53 2.01385 0.00003 -0.00023 -0.00207 -0.00229 2.01155 A54 1.89198 0.00095 -0.00032 -0.00039 -0.00069 1.89129 A55 1.94418 0.00005 0.00077 0.00251 0.00354 1.94772 A56 1.94362 -0.00007 0.00074 0.00447 0.00545 1.94906 A57 1.95222 -0.00007 -0.00070 0.00062 -0.00022 1.95199 A58 1.78600 -0.00020 -0.00118 -0.00425 -0.00616 1.77984 A59 1.95736 -0.00068 -0.00050 -0.00231 -0.00268 1.95468 A60 1.87271 0.00100 0.00087 -0.00145 -0.00038 1.87233 A61 1.88271 -0.00012 0.00021 -0.00110 -0.00088 1.88182 A62 1.93043 0.00188 -0.00007 -0.00179 -0.00186 1.92857 A63 1.91593 0.00053 -0.00036 -0.00125 -0.00160 1.91434 A64 1.98258 0.00088 -0.00130 0.00036 -0.00093 1.98165 A65 1.88108 0.00098 0.00032 0.00090 0.00119 1.88227 A66 1.87012 -0.00416 0.00120 0.00289 0.00410 1.87422 A67 1.89800 0.00066 0.00108 0.00095 0.00199 1.89999 A68 1.91567 -0.00105 -0.00068 -0.00214 -0.00286 1.91281 A69 1.92350 -0.00038 -0.00013 -0.00142 -0.00152 1.92198 A70 1.99721 -0.00020 -0.00121 0.00263 0.00159 1.99880 A71 1.80391 -0.00043 0.00035 -0.00135 -0.00120 1.80271 A72 1.92252 0.00144 0.00067 0.00129 0.00205 1.92457 A73 1.92703 -0.00093 -0.00028 -0.00108 -0.00135 1.92568 A74 1.86542 0.00194 0.00053 -0.00114 -0.00062 1.86480 A75 1.95491 0.00027 -0.00014 -0.00210 -0.00223 1.95268 A76 2.01472 0.00126 -0.00114 0.00049 -0.00064 2.01408 A77 1.81163 0.00057 0.00090 0.00215 0.00303 1.81466 A78 1.89175 -0.00324 0.00010 0.00168 0.00179 1.89355 A79 1.89009 0.00024 0.00107 0.00145 0.00261 1.89271 A80 1.92426 -0.00041 -0.00039 -0.00087 -0.00139 1.92287 A81 1.90980 -0.00024 0.00004 -0.00055 -0.00031 1.90949 A82 1.97116 0.00048 -0.00054 -0.00033 -0.00059 1.97058 A83 1.87238 0.00016 0.00014 -0.00089 -0.00144 1.87094 A84 1.89488 -0.00023 -0.00029 0.00117 0.00110 1.89598 A85 1.91268 -0.00037 -0.00069 -0.00009 -0.00077 1.91191 A86 1.95066 0.00393 -0.00181 -0.00191 -0.00371 1.94695 A87 1.85949 0.00220 -0.00021 -0.00360 -0.00381 1.85568 A88 1.92144 -0.00231 0.00070 0.00129 0.00197 1.92342 A89 1.91705 0.00026 -0.00061 0.00110 0.00046 1.91751 A90 1.90145 -0.00361 0.00262 0.00314 0.00575 1.90720 A91 1.91652 -0.00024 0.00035 0.00125 0.00160 1.91812 A92 1.91029 0.00258 0.00136 0.00104 0.00240 1.91269 A93 1.86588 0.00048 0.00044 -0.00070 -0.00026 1.86562 A94 1.94209 -0.00147 -0.00062 0.00066 0.00004 1.94213 A95 1.89065 0.00173 0.00037 0.00073 0.00110 1.89174 A96 1.93679 -0.00301 -0.00187 -0.00301 -0.00488 1.93191 A97 1.93846 -0.00021 0.00002 -0.00004 -0.00002 1.93844 A98 2.06781 -0.00004 0.00003 0.00021 0.00023 2.06805 A99 1.82601 -0.00027 0.00026 0.00100 0.00126 1.82727 A100 1.84626 0.00019 0.00002 -0.00062 -0.00066 1.84560 A101 2.21499 -0.00268 -0.00047 -0.00061 -0.00123 2.21376 A102 2.19220 0.00221 -0.00099 -0.00322 -0.00434 2.18786 A103 2.04721 -0.00023 -0.00006 -0.00011 -0.00018 2.04703 A104 2.12593 -0.00064 0.00036 0.00171 0.00205 2.12798 A105 2.04581 0.00096 0.00107 -0.00002 0.00104 2.04684 A106 2.05772 -0.00010 -0.00049 -0.00196 -0.00249 2.05523 A107 2.04381 -0.00017 -0.00112 -0.00224 -0.00340 2.04042 A108 2.07657 0.00003 -0.00025 0.00013 -0.00015 2.07641 A109 2.03096 0.00009 -0.00132 -0.00378 -0.00532 2.02564 A110 2.00626 0.00010 -0.00127 -0.00371 -0.00516 2.00110 A111 2.10639 -0.00014 -0.00173 -0.00427 -0.00617 2.10022 A112 1.95049 -0.00007 -0.00002 -0.00002 -0.00004 1.95045 A113 1.94788 0.00006 0.00030 0.00066 0.00096 1.94884 A114 1.99352 -0.00003 0.00013 0.00005 0.00019 1.99371 A115 1.91246 -0.00028 -0.00013 0.00018 0.00005 1.91250 A116 1.93153 0.00021 0.00061 0.00086 0.00140 1.93293 A117 1.89852 0.00029 0.00286 0.00425 0.00629 1.90481 A118 1.85404 -0.00027 0.00051 0.00166 0.00217 1.85621 A119 1.88913 0.00106 0.00004 0.00170 0.00174 1.89088 A120 1.90257 0.00141 -0.00082 0.00045 -0.00037 1.90220 A121 2.12359 -0.00208 -0.00136 -0.00106 -0.00241 2.12118 A122 2.12192 -0.00949 -0.00416 0.00288 -0.00128 2.12063 A123 2.11437 0.00029 -0.00010 0.00412 0.00402 2.11839 A124 2.21207 -0.01296 -0.00110 -0.00310 -0.00419 2.20788 A125 1.79587 -0.00013 0.00022 0.00060 0.00082 1.79669 A126 2.02318 0.00025 -0.00014 -0.00040 -0.00054 2.02264 A127 1.77866 0.00058 0.00038 0.00053 0.00091 1.77956 A128 2.02251 -0.00008 0.00008 -0.00001 0.00008 2.02259 A129 1.78831 0.00045 0.00004 -0.00014 -0.00009 1.78822 A130 2.01941 -0.00093 -0.00048 -0.00042 -0.00090 2.01851 A131 2.00199 -0.00011 -0.00026 -0.00043 -0.00069 2.00130 A132 1.80749 0.00003 0.00124 0.00181 0.00305 1.81054 A133 1.78809 0.00010 -0.00047 -0.00178 -0.00225 1.78584 A134 2.04635 -0.00293 0.00034 0.00064 0.00098 2.04733 A135 1.98726 -0.00302 0.00013 0.00103 0.00116 1.98842 A136 1.80150 0.00703 -0.00106 -0.00161 -0.00268 1.79882 A137 2.02855 -0.00041 -0.00044 -0.00055 -0.00099 2.02756 A138 1.81401 0.00352 0.00175 0.00150 0.00325 1.81726 A139 1.70337 0.00224 0.00008 -0.00004 0.00004 1.70341 A140 2.05444 -0.00054 -0.00076 0.00099 0.00022 2.05466 A141 2.00674 0.00158 0.00050 0.00113 0.00163 2.00837 A142 1.81055 -0.00633 -0.00095 -0.00342 -0.00438 1.80617 D1 3.13777 -0.00030 -0.00014 -0.00093 -0.00108 3.13670 D2 -0.01965 -0.00028 -0.00049 -0.00266 -0.00315 -0.02280 D3 -3.14133 0.00005 0.00041 0.00032 0.00073 -3.14060 D4 0.01603 0.00003 0.00076 0.00204 0.00279 0.01883 D5 -3.10252 0.00024 -0.00026 -0.00001 -0.00025 -3.10278 D6 0.02032 -0.00040 0.00070 0.00128 0.00200 0.02232 D7 3.09990 -0.00013 -0.00038 -0.00134 -0.00173 3.09817 D8 0.20827 0.00058 0.00584 0.01747 0.02334 0.23161 D9 -0.02321 0.00050 -0.00132 -0.00258 -0.00390 -0.02711 D10 -2.91483 0.00122 0.00490 0.01623 0.02116 -2.89368 D11 0.03405 0.00007 0.00206 0.00474 0.00681 0.04085 D12 -3.10454 0.00057 0.00110 0.00300 0.00410 -3.10044 D13 3.13473 -0.00035 -0.00002 -0.00034 -0.00036 3.13437 D14 -0.00386 0.00015 -0.00098 -0.00208 -0.00306 -0.00693 D15 -0.03594 -0.00034 -0.00164 -0.00511 -0.00676 -0.04269 D16 3.11536 -0.00058 -0.00119 -0.00647 -0.00766 3.10769 D17 -3.12545 0.00013 0.00099 0.00137 0.00235 -3.12310 D18 0.02584 -0.00010 0.00144 0.00001 0.00145 0.02729 D19 -0.00971 0.00015 0.00020 0.00055 0.00075 -0.00897 D20 3.08193 -0.00031 -0.00231 -0.00562 -0.00792 3.07401 D21 -0.00719 0.00022 -0.00099 -0.00097 -0.00196 -0.00915 D22 3.13072 -0.00039 0.00018 0.00117 0.00135 3.13208 D23 0.01518 -0.00037 0.00132 0.00269 0.00401 0.01919 D24 2.91104 -0.00198 -0.00470 -0.01533 -0.02000 2.89104 D25 -3.12337 0.00014 0.00035 0.00092 0.00127 -3.12210 D26 -0.22751 -0.00147 -0.00567 -0.01709 -0.02275 -0.25026 D27 0.01435 0.00030 0.00042 0.00218 0.00259 0.01694 D28 -3.13662 0.00052 -0.00002 0.00349 0.00346 -3.13315 D29 -2.95422 0.00019 -0.00071 0.00013 -0.00060 -2.95481 D30 -0.29849 -0.00037 -0.00492 -0.00918 -0.01409 -0.31257 D31 0.19716 -0.00004 -0.00026 -0.00123 -0.00150 0.19566 D32 2.85289 -0.00060 -0.00446 -0.01054 -0.01499 2.83790 D33 -0.00063 0.00001 0.00018 0.00039 0.00058 -0.00006 D34 -3.12757 -0.00003 -0.00076 -0.00162 -0.00238 -3.12995 D35 3.12421 0.00002 0.00039 0.00112 0.00151 3.12572 D36 -0.00272 -0.00002 -0.00055 -0.00089 -0.00144 -0.00417 D37 -0.88796 -0.00001 0.00111 0.00359 0.00469 -0.88326 D38 1.12120 0.00000 0.00126 0.00382 0.00508 1.12628 D39 -3.01719 0.00001 0.00113 0.00351 0.00464 -3.01255 D40 2.27040 -0.00003 0.00090 0.00286 0.00376 2.27416 D41 -2.00363 -0.00001 0.00105 0.00309 0.00414 -1.99948 D42 0.14117 -0.00000 0.00092 0.00278 0.00371 0.14487 D43 3.00105 0.00005 -0.00086 -0.00253 -0.00339 2.99767 D44 0.24750 -0.00043 -0.00502 -0.00709 -0.01211 0.23539 D45 -0.15408 0.00008 0.00001 -0.00067 -0.00066 -0.15474 D46 -2.90763 -0.00039 -0.00415 -0.00523 -0.00938 -2.91702 D47 -0.00662 -0.00012 -0.00024 0.00062 0.00038 -0.00625 D48 3.13094 -0.00009 0.00098 0.00127 0.00225 3.13319 D49 3.13905 0.00001 -0.00078 0.00173 0.00095 3.14001 D50 -0.00656 0.00004 0.00044 0.00238 0.00282 -0.00374 D51 -2.97829 0.00004 -0.00049 0.00098 0.00049 -2.97780 D52 -0.20667 0.00015 0.00333 0.00573 0.00905 -0.19762 D53 0.15929 -0.00009 0.00003 -0.00011 -0.00007 0.15922 D54 2.93092 0.00001 0.00385 0.00464 0.00849 2.93940 D55 -3.12840 0.00007 0.00331 0.00483 0.00814 -3.12026 D56 0.04386 0.00014 0.00362 0.00690 0.01053 0.05439 D57 0.01726 0.00004 0.00208 0.00417 0.00625 0.02351 D58 -3.09367 0.00011 0.00239 0.00625 0.00864 -3.08503 D59 -2.25992 -0.00001 -0.00109 -0.00377 -0.00485 -2.26477 D60 1.99585 0.00006 -0.00102 -0.00378 -0.00480 1.99105 D61 -0.13611 0.00001 -0.00085 -0.00345 -0.00430 -0.14041 D62 0.87740 0.00002 0.00021 -0.00308 -0.00287 0.87453 D63 -1.15002 0.00009 0.00028 -0.00309 -0.00281 -1.15283 D64 3.00121 0.00004 0.00045 -0.00276 -0.00231 2.99889 D65 2.96152 0.00011 -0.00205 -0.00516 -0.00716 2.95436 D66 0.38292 -0.00003 0.00647 0.01757 0.02399 0.40691 D67 -0.20969 0.00004 -0.00236 -0.00716 -0.00947 -0.21916 D68 -2.78829 -0.00009 0.00617 0.01557 0.02168 -2.76661 D69 -0.47059 0.00046 -0.00111 0.00738 0.00627 -0.46433 D70 -2.52952 0.00121 -0.00184 0.00380 0.00197 -2.52756 D71 1.68595 0.00001 -0.00132 0.00463 0.00331 1.68926 D72 1.60125 -0.00009 -0.00135 0.00747 0.00612 1.60738 D73 -0.45768 0.00065 -0.00207 0.00389 0.00182 -0.45586 D74 -2.52539 -0.00055 -0.00155 0.00472 0.00317 -2.52222 D75 -2.64648 0.00063 -0.00123 0.00711 0.00587 -2.64061 D76 1.57777 0.00137 -0.00195 0.00352 0.00157 1.57934 D77 -0.48994 0.00017 -0.00143 0.00435 0.00292 -0.48702 D78 -2.00948 -0.00010 0.00522 -0.00077 0.00445 -2.00503 D79 0.13691 0.00280 0.00443 -0.00362 0.00081 0.13772 D80 2.20603 -0.00119 0.00536 0.00081 0.00616 2.21219 D81 2.22773 0.00140 0.00503 -0.00030 0.00472 2.23246 D82 -1.90906 0.00430 0.00423 -0.00315 0.00108 -1.90798 D83 0.16005 0.00031 0.00516 0.00128 0.00644 0.16649 D84 0.13075 0.00053 0.00542 0.00015 0.00556 0.13631 D85 2.27714 0.00343 0.00462 -0.00270 0.00192 2.27906 D86 -1.93693 -0.00056 0.00555 0.00173 0.00728 -1.92965 D87 -0.79377 0.00001 0.00060 -0.00350 -0.00290 -0.79667 D88 1.37176 -0.00056 0.00092 -0.00409 -0.00317 1.36860 D89 -2.94428 -0.00089 0.00055 -0.00393 -0.00339 -2.94767 D90 0.60103 -0.00005 0.01152 0.04116 0.05266 0.65369 D91 -1.47735 0.00012 0.01096 0.03717 0.04814 -1.42921 D92 2.80424 -0.00064 0.01081 0.04217 0.05306 2.85730 D93 2.60710 -0.00018 0.01106 0.03762 0.04857 2.65567 D94 0.52871 -0.00000 0.01050 0.03363 0.04406 0.57277 D95 -1.47287 -0.00076 0.01035 0.03863 0.04898 -1.42390 D96 -1.51361 0.00052 0.01169 0.03833 0.04994 -1.46366 D97 2.69120 0.00069 0.01113 0.03434 0.04543 2.73662 D98 0.68961 -0.00007 0.01098 0.03934 0.05035 0.73996 D99 -2.95310 -0.00000 -0.00013 -0.01673 -0.01694 -2.97004 D100 -0.80434 -0.00101 -0.00104 -0.01695 -0.01804 -0.82238 D101 1.28634 0.00036 -0.00064 -0.01486 -0.01548 1.27086 D102 1.32959 -0.00030 0.00066 -0.01260 -0.01194 1.31765 D103 -2.80483 -0.00130 -0.00025 -0.01282 -0.01303 -2.81787 D104 -0.71415 0.00006 0.00016 -0.01073 -0.01048 -0.72463 D105 -0.83970 -0.00021 -0.00175 -0.01449 -0.01625 -0.85595 D106 1.30906 -0.00122 -0.00266 -0.01470 -0.01735 1.29171 D107 -2.88344 0.00015 -0.00226 -0.01261 -0.01479 -2.89823 D108 2.49379 0.00025 0.00429 0.01931 0.02359 2.51738 D109 -1.66824 0.00000 0.00430 0.02020 0.02466 -1.64358 D110 0.36966 0.00045 0.00546 0.01859 0.02390 0.39356 D111 2.74168 0.00052 -0.00204 -0.00811 -0.01014 2.73154 D112 0.62397 -0.00223 -0.00170 -0.00611 -0.00781 0.61616 D113 -1.44351 0.00070 -0.00182 -0.00989 -0.01172 -1.45523 D114 -1.49124 -0.00099 -0.00168 -0.00572 -0.00740 -1.49865 D115 2.67424 -0.00374 -0.00134 -0.00373 -0.00507 2.66917 D116 0.60675 -0.00081 -0.00147 -0.00751 -0.00898 0.59777 D117 0.65860 -0.00046 -0.00212 -0.00772 -0.00983 0.64877 D118 -1.45910 -0.00321 -0.00178 -0.00572 -0.00750 -1.46660 D119 2.75660 -0.00028 -0.00190 -0.00950 -0.01141 2.74519 D120 1.07095 0.00131 -0.00151 -0.00886 -0.01036 1.06059 D121 -1.09148 0.00263 -0.00138 -0.00709 -0.00847 -1.09995 D122 -3.11432 0.00193 -0.00101 -0.00699 -0.00800 -3.12232 D123 1.96869 -0.00002 -0.01882 -0.04773 -0.06641 1.90228 D124 -0.16757 0.00002 -0.01873 -0.04744 -0.06612 -0.23368 D125 -2.25480 -0.00009 -0.01815 -0.04809 -0.06617 -2.32098 D126 -2.23572 -0.00012 -0.01824 -0.04511 -0.06324 -2.29895 D127 1.91121 -0.00008 -0.01815 -0.04482 -0.06294 1.84827 D128 -0.17603 -0.00019 -0.01756 -0.04548 -0.06300 -0.23902 D129 -0.17307 -0.00056 -0.01900 -0.05031 -0.06928 -0.24234 D130 -2.30932 -0.00052 -0.01891 -0.05002 -0.06898 -2.37830 D131 1.88663 -0.00063 -0.01832 -0.05068 -0.06904 1.81759 D132 1.28405 -0.00051 -0.01136 -0.00739 -0.01876 1.26530 D133 -0.91480 0.00001 -0.01145 -0.00942 -0.02120 -0.93600 D134 -2.86271 0.00003 -0.01029 -0.00241 -0.01237 -2.87508 D135 0.96359 0.00120 -0.00026 -0.00332 -0.00359 0.96001 D136 3.09348 0.00179 -0.00188 -0.00383 -0.00572 3.08776 D137 -1.08650 -0.00158 -0.00058 0.00028 -0.00029 -1.08679 D138 -1.15637 -0.00067 0.00043 -0.00082 -0.00041 -1.15677 D139 0.97352 -0.00008 -0.00119 -0.00133 -0.00254 0.97098 D140 3.07673 -0.00344 0.00011 0.00277 0.00289 3.07961 D141 3.05141 0.00038 -0.00000 -0.00409 -0.00409 3.04732 D142 -1.10189 0.00097 -0.00162 -0.00460 -0.00622 -1.10811 D143 1.00132 -0.00240 -0.00032 -0.00049 -0.00079 1.00053 D144 -1.81439 -0.00164 -0.00688 -0.00498 -0.01186 -1.82625 D145 0.23186 -0.00093 -0.00664 -0.00646 -0.01311 0.21875 D146 2.37170 -0.00172 -0.00731 -0.00384 -0.01115 2.36055 D147 -2.36530 -0.00007 0.00681 0.01060 0.01740 -2.34790 D148 1.79651 -0.00054 0.00585 0.00790 0.01374 1.81026 D149 -0.31013 0.00032 0.00708 0.00857 0.01564 -0.29450 D150 1.77869 0.00002 0.00678 0.00911 0.01585 1.79454 D151 -0.34268 -0.00045 0.00583 0.00641 0.01220 -0.33049 D152 -2.44933 0.00040 0.00705 0.00708 0.01409 -2.43524 D153 -0.24436 -0.00029 0.00664 0.00828 0.01497 -0.22939 D154 -2.36573 -0.00077 0.00569 0.00558 0.01132 -2.35441 D155 1.81081 0.00009 0.00691 0.00625 0.01321 1.82402 D156 -1.39172 -0.00066 -0.01323 -0.01879 -0.03208 -1.42380 D157 0.63400 -0.00029 -0.01185 -0.01903 -0.03109 0.60291 D158 2.77519 -0.00004 -0.01273 -0.01603 -0.02885 2.74633 D159 -3.02256 -0.00165 0.00115 0.00955 0.01072 -3.01184 D160 0.41616 -0.00032 0.00840 0.03146 0.03984 0.45600 D161 -0.87194 -0.00052 0.00043 0.00762 0.00807 -0.86386 D162 2.56678 0.00081 0.00768 0.02952 0.03719 2.60397 D163 1.15049 -0.00129 0.00096 0.01177 0.01274 1.16323 D164 -1.69397 0.00004 0.00820 0.03368 0.04186 -1.65212 D165 1.55038 0.00049 0.00521 0.00776 0.01296 1.56334 D166 -0.52862 0.00111 0.00507 0.00881 0.01390 -0.51472 D167 -2.67902 0.00098 0.00584 0.00618 0.01202 -2.66700 D168 1.74580 -0.00019 0.00658 0.02060 0.02721 1.77301 D169 -1.00805 -0.00042 0.00266 0.01606 0.01874 -0.98931 D170 -2.42036 0.00015 0.00729 0.02162 0.02917 -2.39119 D171 1.10897 -0.00008 0.00338 0.01707 0.02070 1.12967 D172 -0.34614 0.00049 0.00694 0.02107 0.02774 -0.31840 D173 -3.09999 0.00026 0.00303 0.01653 0.01927 -3.08072 D174 1.76265 0.00026 0.01982 0.04174 0.06153 1.82418 D175 -0.28419 0.00001 0.01846 0.04081 0.05940 -0.22479 D176 -2.41961 -0.00053 0.01919 0.04106 0.06033 -2.35928 D177 2.28995 0.00577 0.00872 0.03063 0.03935 2.32930 D178 0.21969 0.00482 0.00999 0.03221 0.04220 0.26190 D179 -1.88621 0.00974 0.00788 0.02801 0.03588 -1.85033 D180 -2.00796 -0.00119 0.00334 -0.00512 -0.00178 -2.00974 D181 0.05642 -0.00031 0.00418 -0.00364 0.00054 0.05696 D182 2.19322 -0.00291 0.00247 -0.00425 -0.00178 2.19144 D183 2.93311 -0.00041 -0.00132 -0.00334 -0.00467 2.92844 D184 0.70731 -0.00038 -0.00152 -0.00354 -0.00506 0.70226 D185 -1.50116 0.00020 -0.00110 -0.00316 -0.00426 -1.50542 D186 -1.64555 0.00014 0.00179 0.00483 0.00662 -1.63893 D187 0.58067 0.00032 0.00184 0.00478 0.00662 0.58729 D188 2.79613 -0.00058 0.00131 0.00413 0.00544 2.80157 D189 3.14144 -0.00009 0.00010 -0.00043 -0.00033 3.14111 D190 0.88988 0.00375 -0.00113 -0.00239 -0.00353 0.88635 D191 -0.97947 -0.00384 -0.00022 -0.00064 -0.00086 -0.98033 D192 0.15160 -0.00057 0.00455 0.00941 0.01397 0.16556 D193 -2.13515 -0.00259 0.00439 0.00720 0.01159 -2.12355 D194 2.29354 0.00265 0.00500 0.01050 0.01550 2.30904 D195 -3.10906 0.00058 0.00518 0.00872 0.01390 -3.09516 D196 -1.25426 0.00074 0.00554 0.00947 0.01501 -1.23925 D197 0.96319 0.00039 0.00537 0.00909 0.01446 0.97765 D198 2.55041 0.00022 -0.00825 -0.03281 -0.04106 2.50936 D199 0.32630 0.00238 -0.00917 -0.03420 -0.04337 0.28293 D200 -1.87353 0.00259 -0.00871 -0.03467 -0.04338 -1.91690 D201 2.35486 0.00176 -0.00730 -0.01489 -0.02218 2.33268 D202 0.08350 -0.00043 -0.00768 -0.01624 -0.02392 0.05958 D203 -2.15529 0.00330 -0.00698 -0.01552 -0.02250 -2.17779 D204 -2.33514 0.00084 -0.01739 -0.02309 -0.04048 -2.37563 D205 -0.16308 -0.00095 -0.01797 -0.02426 -0.04223 -0.20530 D206 2.07409 -0.00137 -0.01825 -0.02398 -0.04223 2.03186 D207 3.00089 -0.00212 0.00974 0.02704 0.03678 3.03767 D208 -1.12437 -0.00042 0.00950 0.02689 0.03639 -1.08798 D209 1.14348 -0.00515 0.00808 0.02621 0.03428 1.17776 Item Value Threshold Converged? Maximum Force 0.012959 0.002500 NO RMS Force 0.001511 0.001667 YES Maximum Displacement 0.413729 0.010000 NO RMS Displacement 0.088264 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.669109 -4.161068 4.498589 2 1 0 1.334595 -0.934655 -0.913873 3 1 0 -8.314827 1.581020 -1.396754 4 1 0 -6.028429 1.951739 -0.628057 5 1 0 -5.357965 -2.145825 -0.123225 6 1 0 -9.212205 -0.757921 -0.908360 7 1 0 -8.458824 -0.809098 -2.490536 8 1 0 5.008344 1.095562 -1.584070 9 1 0 -2.759246 0.752226 -2.071242 10 1 0 3.482577 -0.683337 -1.480819 11 1 0 -3.384498 -1.357610 -1.127082 12 1 0 5.101330 1.567452 1.255166 13 1 0 -1.960792 1.602767 0.750782 14 1 0 4.437574 -1.503059 1.302592 15 1 0 -4.356568 -0.156204 1.272520 16 1 0 4.173267 3.264391 -0.319212 17 1 0 2.821579 2.165780 -0.713481 18 1 0 -3.296842 3.549830 -1.022784 19 1 0 -1.696785 3.039300 -1.638143 20 1 0 -1.641360 -4.304182 3.316871 21 1 0 -1.820392 -3.340075 1.889429 22 1 0 -9.041025 -4.465408 -1.373508 23 1 0 -9.355852 -2.874154 -1.929048 24 1 0 6.899383 0.069212 -1.079177 25 1 0 -0.413431 0.680228 -0.575354 26 1 0 -1.430736 -1.431410 0.317354 27 6 0 2.130471 -3.756441 3.644319 28 6 0 1.350599 -1.561521 -0.034777 29 6 0 0.750142 -2.824940 1.575549 30 6 0 2.103109 -2.564655 1.789036 31 6 0 0.097049 -3.597851 2.558820 32 6 0 -7.676194 0.726585 -1.191990 33 6 0 -6.425922 0.957306 -0.771321 34 6 0 -6.018667 -1.366098 -0.489359 35 6 0 -7.261690 -1.703344 -0.902506 36 6 0 -7.611196 -3.142037 -0.822287 37 6 0 -8.237883 -0.658653 -1.415328 38 6 0 5.085341 0.538947 -0.638858 39 6 0 -2.286234 0.551138 -1.100193 40 6 0 4.287865 -0.793509 -0.747005 41 6 0 -3.055620 -0.597016 -0.405783 42 6 0 4.349503 1.262946 0.517842 43 6 0 -2.574406 1.718953 -0.151714 44 6 0 3.710154 -0.992817 0.661363 45 6 0 -4.260468 0.156361 0.223273 46 6 0 3.532712 2.464812 0.061342 47 6 0 -2.338405 3.097754 -0.756180 48 7 0 2.852793 -3.006007 2.802260 49 7 0 0.826159 -4.064787 3.591035 50 7 0 0.302792 -2.193183 0.425539 51 7 0 2.490843 -1.754120 0.726231 52 7 0 -5.522032 -0.081316 -0.494295 53 7 0 -1.224212 -3.891512 2.494535 54 7 0 -8.875382 -3.472883 -1.272909 55 8 0 6.477352 -3.524387 -2.389969 56 8 0 4.633850 -2.252190 -3.525363 57 8 0 1.062160 2.653608 2.947224 58 8 0 -0.616820 6.256988 0.363103 59 8 0 -6.864326 -4.003840 -0.358625 60 8 0 6.787491 -0.952537 -2.780897 61 8 0 0.606226 1.757686 0.566258 62 8 0 0.213484 4.588250 -1.476626 63 8 0 3.441168 0.329302 1.112575 64 8 0 -3.961528 1.548113 0.169489 65 8 0 6.429239 0.358802 -0.271308 66 8 0 -0.918043 0.307360 -1.323503 67 8 0 -2.316974 -1.162878 0.652693 68 8 0 5.066889 -1.945484 -1.081682 69 8 0 2.821717 3.017699 1.194685 70 8 0 -1.706703 3.984841 0.214517 71 8 0 0.651244 4.303349 1.102881 72 15 0 5.838218 -2.057056 -2.479417 73 15 0 1.247437 2.814081 1.372561 74 15 0 -0.348135 4.747795 -0.119907 75 1 0 7.336860 -3.515917 -1.935758 76 1 0 4.907718 -2.034891 -4.432658 77 1 0 1.487363 3.352570 3.472259 78 1 0 -0.502416 6.864122 -0.386845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0670001 0.0328071 0.0264094 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7588.5606546841 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63456666 A.U. after 12 cycles Convg = 0.6598D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008419981 RMS 0.000974139 Step number 45 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.52D-01 RLast= 3.47D-01 DXMaxT set to 4.90D-01 Eigenvalues --- -0.14597 0.00106 0.00191 0.00459 0.00489 Eigenvalues --- 0.00618 0.00666 0.00900 0.01066 0.01342 Eigenvalues --- 0.01426 0.01556 0.01683 0.01838 0.01891 Eigenvalues --- 0.01991 0.02024 0.02140 0.02176 0.02227 Eigenvalues --- 0.02237 0.02280 0.02324 0.02325 0.02433 Eigenvalues --- 0.02453 0.02565 0.02603 0.02710 0.02768 Eigenvalues --- 0.02859 0.02919 0.03045 0.03192 0.03230 Eigenvalues --- 0.03343 0.03507 0.03647 0.03824 0.03937 Eigenvalues --- 0.04109 0.04291 0.04348 0.04458 0.04724 Eigenvalues --- 0.04822 0.04918 0.04977 0.05092 0.05116 Eigenvalues --- 0.05168 0.05192 0.05355 0.05486 0.05488 Eigenvalues --- 0.05510 0.05521 0.05585 0.05628 0.05690 Eigenvalues --- 0.05741 0.05935 0.06001 0.06024 0.06214 Eigenvalues --- 0.06318 0.06573 0.07048 0.07130 0.07587 Eigenvalues --- 0.07824 0.07997 0.08157 0.08427 0.08573 Eigenvalues --- 0.09927 0.10320 0.10922 0.11052 0.11150 Eigenvalues --- 0.11817 0.12079 0.12267 0.13336 0.13688 Eigenvalues --- 0.14213 0.14294 0.14395 0.14587 0.15056 Eigenvalues --- 0.15205 0.15390 0.15548 0.15912 0.15950 Eigenvalues --- 0.15985 0.15992 0.15996 0.15999 0.16000 Eigenvalues --- 0.16001 0.16006 0.16021 0.16059 0.16089 Eigenvalues --- 0.16213 0.16339 0.16539 0.16906 0.17151 Eigenvalues --- 0.18048 0.18355 0.18628 0.19203 0.19417 Eigenvalues --- 0.19883 0.20019 0.20285 0.21168 0.21422 Eigenvalues --- 0.21630 0.21803 0.21959 0.22340 0.22571 Eigenvalues --- 0.22912 0.22965 0.23262 0.23386 0.23482 Eigenvalues --- 0.23793 0.24265 0.24651 0.24854 0.24958 Eigenvalues --- 0.25000 0.25011 0.25083 0.25173 0.25451 Eigenvalues --- 0.25631 0.25957 0.26866 0.27613 0.28077 Eigenvalues --- 0.28403 0.28516 0.28760 0.29545 0.30391 Eigenvalues --- 0.33839 0.33934 0.34062 0.34100 0.34115 Eigenvalues --- 0.34236 0.34245 0.34288 0.34325 0.34349 Eigenvalues --- 0.34379 0.34451 0.34483 0.34613 0.34622 Eigenvalues --- 0.36954 0.37213 0.38043 0.38305 0.39419 Eigenvalues --- 0.39816 0.40225 0.40344 0.41234 0.41817 Eigenvalues --- 0.43085 0.43298 0.43849 0.44463 0.44732 Eigenvalues --- 0.48389 0.48538 0.48792 0.49375 0.50019 Eigenvalues --- 0.50209 0.50531 0.50968 0.51362 0.51798 Eigenvalues --- 0.51963 0.52568 0.53085 0.53355 0.54746 Eigenvalues --- 0.55353 0.55710 0.55985 0.56431 0.57375 Eigenvalues --- 0.58720 0.60844 0.61076 0.61132 0.61838 Eigenvalues --- 0.62127 0.64374 0.65022 0.71439 0.76671 Eigenvalues --- 0.76810 0.76843 0.78029 0.85348 0.91156 Eigenvalues --- 0.92523 0.94509 0.94699 0.95933 0.99108 Eigenvalues --- 0.99388 0.99601 1.00151 1.00880 1.01153 Eigenvalues --- 1.30502 3.07774 6.697421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.145969 Eigenvector: 1 R1 0.00497 R2 -0.00336 R3 0.00577 R4 0.00811 R5 -0.00041 R6 -0.00176 R7 0.00022 R8 -0.00737 R9 0.00720 R10 -0.00264 R11 -0.00939 R12 0.00301 R13 -0.00269 R14 -0.00217 R15 -0.00252 R16 -0.00124 R17 0.00142 R18 0.00060 R19 0.00051 R20 0.00456 R21 0.00659 R22 0.00705 R23 0.00777 R24 -0.00140 R25 0.00232 R26 0.01492 R27 -0.00064 R28 -0.00258 R29 -0.00325 R30 -0.00138 R31 0.00051 R32 0.00593 R33 0.01027 R34 -0.00398 R35 0.00492 R36 0.00152 R37 0.00068 R38 -0.00191 R39 0.00073 R40 -0.00197 R41 0.00475 R42 0.00447 R43 -0.00118 R44 -0.00070 R45 0.00788 R46 0.00063 R47 -0.01327 R48 -0.00608 R49 0.00387 R50 0.01843 R51 0.01033 R52 0.03685 R53 -0.01327 R54 0.00496 R55 0.00937 R56 -0.01803 R57 0.03086 R58 0.00613 R59 0.02616 R60 0.01444 R61 -0.00270 R62 0.00650 R63 0.00798 R64 -0.00859 R65 0.00230 R66 -0.01302 R67 0.00248 R68 0.00199 R69 -0.00202 R70 0.00479 R71 -0.00195 R72 0.00162 R73 0.00123 R74 0.00320 R75 0.00262 R76 0.00629 R77 -0.00015 R78 -0.00820 R79 -0.01009 R80 0.00893 R81 -0.00724 R82 -0.01728 A1 0.00006 A2 0.00148 A3 -0.00084 A4 0.01462 A5 -0.02070 A6 0.00701 A7 -0.00855 A8 -0.00096 A9 0.01210 A10 0.01080 A11 0.00138 A12 -0.01218 A13 -0.00037 A14 0.00964 A15 -0.00940 A16 -0.00167 A17 -0.00384 A18 0.00542 A19 0.00207 A20 -0.00816 A21 0.00602 A22 -0.01733 A23 0.01258 A24 0.00465 A25 -0.00578 A26 0.00290 A27 0.00286 A28 -0.00702 A29 0.00700 A30 0.00028 A31 -0.00199 A32 0.00417 A33 0.00259 A34 -0.00288 A35 0.00491 A36 -0.00646 A37 0.00795 A38 0.01365 A39 -0.00897 A40 0.00473 A41 -0.02563 A42 0.00992 A43 -0.01490 A44 -0.02301 A45 0.03956 A46 0.01923 A47 -0.00426 A48 -0.02091 A49 -0.02132 A50 -0.02024 A51 -0.00942 A52 0.00826 A53 0.04344 A54 -0.00178 A55 -0.00131 A56 0.01213 A57 -0.00403 A58 0.02352 A59 -0.02495 A60 -0.00290 A61 -0.00626 A62 -0.02340 A63 0.01011 A64 0.01575 A65 0.00526 A66 -0.00045 A67 0.03163 A68 0.01797 A69 0.00016 A70 -0.01341 A71 -0.01097 A72 -0.02649 A73 0.00698 A74 0.00411 A75 -0.03265 A76 -0.04755 A77 0.00946 A78 0.05871 A79 0.01734 A80 -0.00448 A81 0.00016 A82 0.03514 A83 -0.02057 A84 -0.02863 A85 -0.00532 A86 -0.00221 A87 -0.03659 A88 0.01972 A89 0.01836 A90 0.00462 A91 0.00089 A92 -0.02282 A93 0.03216 A94 0.03954 A95 -0.01721 A96 -0.03281 A97 -0.00374 A98 0.00380 A99 -0.00441 A100 -0.00336 A101 0.01118 A102 -0.00600 A103 -0.00931 A104 -0.01959 A105 0.03550 A106 0.00269 A107 0.00434 A108 0.00768 A109 -0.01502 A110 -0.01436 A111 -0.01518 A112 -0.00608 A113 -0.00471 A114 0.00182 A115 0.00826 A116 -0.01202 A117 0.04038 A118 -0.02445 A119 0.00278 A120 -0.05289 A121 0.00766 A122 0.06542 A123 -0.00083 A124 -0.11347 A125 -0.01408 A126 0.00471 A127 0.01044 A128 0.01065 A129 -0.00500 A130 -0.00820 A131 0.01185 A132 0.01096 A133 0.00434 A134 -0.00920 A135 -0.03162 A136 0.01843 A137 -0.00319 A138 0.03845 A139 0.02952 A140 -0.01233 A141 0.02087 A142 -0.07127 D1 -0.02104 D2 0.02923 D3 0.02079 D4 -0.02925 D5 -0.01939 D6 0.04302 D7 0.05156 D8 0.04628 D9 -0.01050 D10 -0.01578 D11 -0.01637 D12 0.00695 D13 0.03111 D14 0.05443 D15 0.01698 D16 0.03446 D17 -0.04277 D18 -0.02530 D19 -0.06013 D20 -0.00311 D21 -0.00499 D22 -0.03353 D23 -0.02691 D24 -0.01824 D25 -0.00323 D26 0.00544 D27 0.00298 D28 -0.01383 D29 -0.03312 D30 -0.00176 D31 -0.01551 D32 0.01584 D33 -0.00104 D34 0.00748 D35 -0.00740 D36 0.00112 D37 -0.01716 D38 -0.01882 D39 -0.01889 D40 -0.01081 D41 -0.01248 D42 -0.01254 D43 0.01917 D44 -0.00819 D45 0.01135 D46 -0.01601 D47 -0.01658 D48 -0.02869 D49 0.00897 D50 -0.00314 D51 0.01476 D52 0.02918 D53 -0.01038 D54 0.00403 D55 -0.00012 D56 -0.00947 D57 0.01209 D58 0.00274 D59 0.01110 D60 0.00896 D61 0.01374 D62 -0.00175 D63 -0.00389 D64 0.00089 D65 -0.03657 D66 0.04452 D67 -0.02740 D68 0.05370 D69 -0.02009 D70 0.00908 D71 -0.01756 D72 0.00159 D73 0.03075 D74 0.00412 D75 0.00443 D76 0.03360 D77 0.00696 D78 -0.00001 D79 -0.02397 D80 -0.01141 D81 -0.01801 D82 -0.04197 D83 -0.02940 D84 0.00450 D85 -0.01946 D86 -0.00690 D87 0.05563 D88 0.03981 D89 0.03764 D90 -0.01601 D91 -0.04310 D92 -0.04207 D93 -0.03845 D94 -0.06554 D95 -0.06450 D96 -0.05320 D97 -0.08029 D98 -0.07925 D99 0.06110 D100 0.09936 D101 0.05254 D102 0.07740 D103 0.11567 D104 0.06885 D105 0.08098 D106 0.11924 D107 0.07242 D108 0.20219 D109 0.20986 D110 0.21652 D111 0.03806 D112 0.06147 D113 0.00850 D114 0.00808 D115 0.03149 D116 -0.02148 D117 0.06264 D118 0.08604 D119 0.03308 D120 0.02109 D121 0.02518 D122 -0.00995 D123 0.04554 D124 0.01560 D125 0.04373 D126 0.06318 D127 0.03323 D128 0.06136 D129 0.04490 D130 0.01496 D131 0.04309 D132 -0.04547 D133 -0.02079 D134 -0.03484 D135 -0.09202 D136 -0.08659 D137 -0.04859 D138 -0.07772 D139 -0.07229 D140 -0.03429 D141 -0.09344 D142 -0.08801 D143 -0.05001 D144 0.01231 D145 0.01334 D146 0.03502 D147 -0.11869 D148 -0.13042 D149 -0.11294 D150 -0.16442 D151 -0.17615 D152 -0.15867 D153 -0.12383 D154 -0.13555 D155 -0.11807 D156 -0.04860 D157 -0.01780 D158 -0.05393 D159 0.08916 D160 0.08171 D161 0.06946 D162 0.06200 D163 0.09328 D164 0.08583 D165 0.00467 D166 0.00728 D167 0.02741 D168 -0.04525 D169 -0.06340 D170 -0.00199 D171 -0.02014 D172 -0.02510 D173 -0.04325 D174 -0.02148 D175 -0.03066 D176 -0.04415 D177 0.10916 D178 0.12661 D179 0.08788 D180 0.11885 D181 0.12830 D182 0.14536 D183 -0.01839 D184 -0.02419 D185 -0.02462 D186 0.00826 D187 0.01031 D188 0.00275 D189 0.02073 D190 0.01582 D191 -0.00867 D192 0.08176 D193 0.06729 D194 0.12533 D195 -0.13136 D196 -0.14471 D197 -0.14015 D198 -0.13064 D199 -0.14909 D200 -0.11658 D201 -0.15339 D202 -0.17414 D203 -0.13212 D204 -0.07211 D205 -0.07247 D206 -0.09076 D207 0.03807 D208 0.06328 D209 0.00415 Cosine: 0.663 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.47399 -1.47399 Cosine: 0.663 > 0.500 Length: 1.500 GDIIS step was calculated using 2 of the last 45 vectors. Maximum step size ( 0.490) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.18377786 RMS(Int)= 0.00288581 Iteration 2 RMS(Cart)= 0.00924701 RMS(Int)= 0.00018839 Iteration 3 RMS(Cart)= 0.00002158 RMS(Int)= 0.00018833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018833 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05592 0.00004 -0.00007 -0.00012 -0.00019 2.05573 R2 2.04058 0.00004 -0.00006 -0.00041 -0.00047 2.04010 R3 2.05263 -0.00007 -0.00013 -0.00053 -0.00066 2.05197 R4 2.04180 0.00007 -0.00017 -0.00025 -0.00042 2.04138 R5 2.05151 -0.00029 0.00001 -0.00087 -0.00086 2.05065 R6 2.08399 -0.00000 -0.00031 -0.00011 -0.00043 2.08357 R7 2.09369 0.00002 0.00018 0.00009 0.00026 2.09396 R8 2.07799 -0.00025 0.00025 -0.00019 0.00006 2.07805 R9 2.07622 -0.00001 0.00034 -0.00022 0.00012 2.07634 R10 2.06932 -0.00018 -0.00039 -0.00006 -0.00045 2.06887 R11 2.07607 -0.00046 -0.00024 -0.00151 -0.00175 2.07432 R12 2.07148 0.00003 -0.00012 -0.00032 -0.00044 2.07104 R13 2.07399 -0.00041 -0.00007 -0.00041 -0.00049 2.07350 R14 2.07066 -0.00008 -0.00017 -0.00031 -0.00047 2.07019 R15 2.07685 -0.00014 -0.00045 -0.00025 -0.00071 2.07614 R16 2.06531 0.00005 0.00006 0.00040 0.00045 2.06576 R17 2.06619 0.00018 -0.00011 0.00033 0.00022 2.06641 R18 2.06495 -0.00014 -0.00011 -0.00039 -0.00050 2.06445 R19 2.06400 0.00002 0.00002 -0.00027 -0.00025 2.06375 R20 1.90904 0.00008 0.00015 0.00007 0.00022 1.90926 R21 1.91382 0.00069 0.00098 0.00127 0.00225 1.91607 R22 1.91102 0.00017 0.00034 0.00015 0.00049 1.91151 R23 1.90839 0.00019 0.00044 0.00021 0.00065 1.90904 R24 1.84918 0.00017 0.00028 0.00124 0.00152 1.85070 R25 1.84516 -0.00005 0.00008 -0.00020 -0.00013 1.84504 R26 1.86114 0.00188 0.00238 0.00370 0.00608 1.86722 R27 2.53108 0.00016 0.00024 0.00012 0.00036 2.53143 R28 2.53473 0.00036 0.00003 0.00055 0.00057 2.53531 R29 2.47026 -0.00084 -0.00008 -0.00008 -0.00017 2.47009 R30 2.61601 -0.00044 -0.00037 0.00067 0.00033 2.61635 R31 2.63469 0.00034 -0.00037 0.00022 -0.00016 2.63453 R32 2.66628 -0.00054 -0.00005 -0.00095 -0.00100 2.66528 R33 2.61968 -0.00028 -0.00047 -0.00099 -0.00150 2.61818 R34 2.52365 -0.00004 -0.00015 0.00033 0.00019 2.52384 R35 2.62995 0.00003 0.00084 -0.00024 0.00063 2.63058 R36 2.54594 0.00008 0.00006 -0.00005 0.00001 2.54595 R37 2.56063 0.00026 0.00026 0.00141 0.00167 2.56230 R38 2.53066 0.00003 0.00004 -0.00013 -0.00009 2.53057 R39 2.85609 0.00003 -0.00008 -0.00044 -0.00054 2.85555 R40 2.65404 -0.00035 -0.00038 -0.00080 -0.00117 2.65287 R41 2.55605 -0.00004 0.00005 -0.00016 -0.00011 2.55593 R42 2.60298 0.00037 0.00014 0.00136 0.00151 2.60450 R43 2.80191 -0.00013 -0.00021 -0.00004 -0.00025 2.80166 R44 2.87047 -0.00001 -0.00010 -0.00031 -0.00043 2.87004 R45 2.61212 0.00054 0.00152 0.00155 0.00307 2.61519 R46 2.32636 -0.00014 -0.00030 -0.00086 -0.00116 2.32520 R47 2.94161 0.00008 -0.00024 -0.00235 -0.00263 2.93898 R48 2.92974 -0.00064 0.00008 -0.00264 -0.00273 2.92701 R49 2.65478 -0.00005 -0.00025 -0.00072 -0.00097 2.65382 R50 2.92292 0.00068 -0.00289 -0.00184 -0.00469 2.91823 R51 2.89470 0.00116 -0.00087 0.00094 0.00043 2.89513 R52 2.65991 0.00054 -0.00014 0.00001 -0.00013 2.65978 R53 2.90119 -0.00054 0.00034 -0.00127 -0.00081 2.90038 R54 2.70299 0.00112 0.00056 0.00394 0.00450 2.70749 R55 2.93665 -0.00033 -0.00105 -0.00446 -0.00583 2.93082 R56 2.66322 0.00163 0.00103 0.00503 0.00606 2.66928 R57 2.87836 -0.00089 -0.00030 -0.00113 -0.00143 2.87692 R58 2.70599 -0.00119 -0.00010 -0.00009 -0.00024 2.70575 R59 2.87969 0.00109 0.00179 0.00027 0.00205 2.88174 R60 2.70994 -0.00044 0.00124 -0.00092 0.00049 2.71042 R61 2.71918 -0.00002 0.00106 0.00060 0.00167 2.72084 R62 2.68843 -0.00184 -0.00025 -0.00108 -0.00119 2.68723 R63 2.77921 0.00028 0.00185 0.00016 0.00201 2.78122 R64 2.69194 0.00006 -0.00000 0.00176 0.00152 2.69346 R65 2.73565 0.00050 -0.00012 0.00114 0.00102 2.73667 R66 2.75681 0.00026 -0.00004 0.00041 0.00038 2.75719 R67 3.02920 -0.00023 -0.00045 -0.00118 -0.00163 3.02757 R68 1.83715 -0.00009 -0.00008 -0.00044 -0.00052 1.83664 R69 3.03687 -0.00084 -0.00069 -0.00274 -0.00343 3.03344 R70 1.83742 -0.00011 -0.00013 -0.00073 -0.00086 1.83656 R71 3.01151 0.00062 0.00011 0.00071 0.00082 3.01233 R72 1.83703 -0.00005 -0.00008 -0.00026 -0.00034 1.83669 R73 3.03721 0.00028 -0.00010 -0.00045 -0.00055 3.03665 R74 1.83617 -0.00009 -0.00012 -0.00059 -0.00071 1.83547 R75 2.81053 0.00055 0.00001 0.00099 0.00100 2.81153 R76 2.78838 0.00097 -0.00019 0.00150 0.00131 2.78970 R77 2.79114 0.00008 0.00008 -0.00014 -0.00006 2.79108 R78 3.02419 0.00045 -0.00039 -0.00110 -0.00149 3.02270 R79 3.01851 0.00148 0.00123 0.00204 0.00327 3.02178 R80 3.01152 0.00061 0.00026 0.00142 0.00169 3.01320 R81 3.07398 0.00181 -0.00054 0.00320 0.00266 3.07664 R82 3.10025 -0.00081 -0.00047 0.00028 -0.00019 3.10005 A1 2.02087 -0.00013 -0.00012 0.00006 -0.00007 2.02080 A2 2.01211 -0.00012 0.00002 -0.00002 -0.00000 2.01211 A3 2.25008 0.00025 0.00008 0.00001 0.00009 2.25017 A4 2.15954 0.00017 -0.00123 0.00220 0.00094 2.16048 A5 2.14184 -0.00026 0.00153 -0.00196 -0.00046 2.14138 A6 1.98168 0.00008 -0.00028 -0.00020 -0.00042 1.98126 A7 2.03168 0.00050 0.00099 0.00063 0.00162 2.03330 A8 1.93382 0.00044 -0.00077 0.00134 0.00054 1.93436 A9 2.31637 -0.00095 -0.00048 -0.00208 -0.00258 2.31379 A10 2.21334 -0.00019 -0.00057 -0.00058 -0.00117 2.21217 A11 1.83605 -0.00090 0.00056 -0.00116 -0.00054 1.83551 A12 2.23379 0.00109 0.00001 0.00174 0.00171 2.23550 A13 2.06382 -0.00022 -0.00086 0.00015 -0.00071 2.06311 A14 2.13767 -0.00074 0.00018 -0.00138 -0.00120 2.13647 A15 2.08166 0.00097 0.00068 0.00119 0.00186 2.08353 A16 2.06305 0.00004 0.00007 0.00013 0.00020 2.06325 A17 2.06532 -0.00007 0.00007 -0.00007 0.00000 2.06532 A18 2.15471 0.00004 -0.00013 -0.00004 -0.00017 2.15455 A19 2.14562 0.00005 0.00007 -0.00034 -0.00029 2.14533 A20 2.00172 -0.00026 -0.00015 -0.00075 -0.00093 2.00079 A21 2.13580 0.00022 0.00011 0.00112 0.00126 2.13705 A22 2.07514 0.00000 -0.00010 -0.00035 -0.00047 2.07466 A23 2.03947 -0.00008 0.00010 0.00092 0.00101 2.04048 A24 2.16857 0.00007 -0.00000 -0.00057 -0.00054 2.16803 A25 2.02866 -0.00015 0.00061 0.00028 0.00088 2.02954 A26 2.12027 0.00006 -0.00013 0.00109 0.00096 2.12123 A27 2.13426 0.00009 -0.00047 -0.00136 -0.00184 2.13242 A28 2.01550 0.00005 -0.00038 -0.00039 -0.00078 2.01472 A29 2.16113 -0.00007 0.00016 0.00012 0.00028 2.16141 A30 2.10608 0.00002 0.00018 0.00030 0.00048 2.10656 A31 1.83146 -0.00008 0.00009 -0.00045 -0.00037 1.83109 A32 1.92081 0.00009 0.00046 0.00082 0.00128 1.92210 A33 1.92909 -0.00001 -0.00015 -0.00061 -0.00075 1.92834 A34 1.91981 0.00010 -0.00016 0.00013 -0.00002 1.91979 A35 1.94164 0.00004 -0.00009 0.00018 0.00009 1.94173 A36 1.91944 -0.00014 -0.00013 -0.00006 -0.00021 1.91924 A37 1.91527 -0.00067 -0.00020 0.00627 0.00622 1.92148 A38 1.95164 0.00012 -0.00007 0.00016 0.00029 1.95193 A39 1.93562 -0.00004 0.00066 0.00158 0.00213 1.93774 A40 1.78075 -0.00049 0.00012 -0.00402 -0.00447 1.77628 A41 1.98067 0.00034 -0.00058 -0.00375 -0.00417 1.97650 A42 1.89517 0.00073 0.00001 -0.00078 -0.00063 1.89454 A43 1.89494 -0.00024 -0.00167 -0.00039 -0.00192 1.89303 A44 1.90364 0.00003 -0.00082 0.00040 -0.00033 1.90331 A45 1.88595 -0.00034 0.00046 -0.00565 -0.00535 1.88060 A46 1.76639 -0.00005 -0.00297 0.00443 0.00067 1.76707 A47 2.01105 0.00052 0.00384 0.00249 0.00664 2.01770 A48 1.99669 0.00008 0.00075 -0.00073 0.00037 1.99706 A49 1.91472 -0.00101 0.00046 0.00068 0.00121 1.91593 A50 1.92952 -0.00002 0.00210 0.00212 0.00426 1.93378 A51 1.90155 0.00040 -0.00095 -0.00114 -0.00216 1.89939 A52 1.81334 -0.00027 0.00078 -0.00770 -0.00721 1.80613 A53 2.01155 -0.00010 -0.00164 0.00423 0.00268 2.01424 A54 1.89129 0.00100 -0.00050 0.00171 0.00137 1.89266 A55 1.94772 -0.00004 0.00254 0.00224 0.00523 1.95295 A56 1.94906 -0.00008 0.00390 -0.00120 0.00312 1.95218 A57 1.95199 -0.00017 -0.00016 -0.00261 -0.00303 1.94896 A58 1.77984 -0.00005 -0.00441 0.00075 -0.00489 1.77496 A59 1.95468 0.00003 -0.00192 -0.00559 -0.00727 1.94741 A60 1.87233 0.00033 -0.00027 0.00689 0.00692 1.87925 A61 1.88182 -0.00012 -0.00063 0.00311 0.00254 1.88437 A62 1.92857 0.00135 -0.00133 -0.00201 -0.00344 1.92513 A63 1.91434 0.00049 -0.00114 -0.00162 -0.00267 1.91167 A64 1.98165 0.00056 -0.00067 -0.00494 -0.00544 1.97621 A65 1.88227 0.00064 0.00085 -0.00040 0.00001 1.88229 A66 1.87422 -0.00293 0.00294 0.00584 0.00899 1.88321 A67 1.89999 0.00004 0.00143 0.00494 0.00630 1.90629 A68 1.91281 -0.00059 -0.00205 -0.00411 -0.00626 1.90654 A69 1.92198 -0.00009 -0.00109 -0.00239 -0.00341 1.91857 A70 1.99880 0.00089 0.00114 -0.01023 -0.00876 1.99004 A71 1.80271 -0.00018 -0.00086 0.00595 0.00456 1.80726 A72 1.92457 -0.00005 0.00147 0.00644 0.00819 1.93276 A73 1.92568 -0.00060 -0.00097 -0.00209 -0.00307 1.92261 A74 1.86480 0.00193 -0.00044 0.00273 0.00226 1.86706 A75 1.95268 0.00009 -0.00160 -0.00124 -0.00281 1.94986 A76 2.01408 0.00037 -0.00046 0.00031 -0.00006 2.01402 A77 1.81466 0.00075 0.00217 0.00065 0.00266 1.81732 A78 1.89355 -0.00267 0.00129 -0.00054 0.00082 1.89437 A79 1.89271 0.00029 0.00187 0.00611 0.00815 1.90086 A80 1.92287 -0.00042 -0.00099 -0.00234 -0.00359 1.91928 A81 1.90949 -0.00028 -0.00022 -0.00314 -0.00295 1.90655 A82 1.97058 0.00032 -0.00042 -0.00090 -0.00073 1.96984 A83 1.87094 0.00016 -0.00103 0.00066 -0.00173 1.86921 A84 1.89598 -0.00007 0.00079 -0.00046 0.00075 1.89674 A85 1.91191 -0.00029 -0.00055 -0.00253 -0.00306 1.90885 A86 1.94695 0.00200 -0.00266 -0.00835 -0.01099 1.93596 A87 1.85568 0.00141 -0.00273 0.00093 -0.00178 1.85390 A88 1.92342 -0.00089 0.00141 0.00852 0.00990 1.93332 A89 1.91751 0.00017 0.00033 -0.00038 -0.00014 1.91737 A90 1.90720 -0.00234 0.00412 0.00154 0.00562 1.91283 A91 1.91812 -0.00015 0.00115 -0.00159 -0.00043 1.91768 A92 1.91269 0.00073 0.00172 0.00632 0.00805 1.92074 A93 1.86562 0.00048 -0.00018 0.00192 0.00173 1.86735 A94 1.94213 0.00001 0.00003 -0.00913 -0.00911 1.93302 A95 1.89174 0.00116 0.00079 0.00177 0.00252 1.89427 A96 1.93191 -0.00221 -0.00350 0.00109 -0.00242 1.92949 A97 1.93844 -0.00024 -0.00001 0.00012 0.00011 1.93855 A98 2.06805 -0.00010 0.00017 -0.00023 -0.00007 2.06798 A99 1.82727 -0.00011 0.00090 -0.00049 0.00040 1.82767 A100 1.84560 0.00050 -0.00047 0.00050 -0.00007 1.84553 A101 2.21376 -0.00291 -0.00088 0.00127 0.00011 2.21387 A102 2.18786 0.00216 -0.00311 -0.00423 -0.00754 2.18032 A103 2.04703 -0.00024 -0.00013 -0.00019 -0.00038 2.04665 A104 2.12798 -0.00058 0.00147 -0.00268 -0.00136 2.12662 A105 2.04684 0.00090 0.00074 0.00917 0.00981 2.05666 A106 2.05523 0.00005 -0.00178 0.00100 -0.00083 2.05440 A107 2.04042 -0.00009 -0.00243 -0.00196 -0.00444 2.03598 A108 2.07641 -0.00017 -0.00011 -0.00007 -0.00023 2.07619 A109 2.02564 0.00009 -0.00381 0.00116 -0.00285 2.02279 A110 2.00110 0.00013 -0.00369 0.00067 -0.00319 1.99791 A111 2.10022 -0.00003 -0.00442 -0.00002 -0.00461 2.09561 A112 1.95045 -0.00005 -0.00003 0.00020 0.00017 1.95063 A113 1.94884 0.00002 0.00069 0.00001 0.00070 1.94954 A114 1.99371 -0.00005 0.00013 -0.00040 -0.00026 1.99344 A115 1.91250 -0.00029 0.00003 -0.00088 -0.00085 1.91165 A116 1.93293 -0.00016 0.00100 0.00029 0.00068 1.93361 A117 1.90481 0.00048 0.00450 0.00842 0.01091 1.91572 A118 1.85621 -0.00080 0.00156 -0.00290 -0.00134 1.85487 A119 1.89088 0.00053 0.00125 0.00123 0.00248 1.89336 A120 1.90220 0.00119 -0.00026 -0.01499 -0.01525 1.88695 A121 2.12118 -0.00193 -0.00173 0.00490 0.00318 2.12435 A122 2.12063 -0.00176 -0.00092 -0.00693 -0.00784 2.11279 A123 2.11839 0.00313 0.00288 -0.00820 -0.00532 2.11307 A124 2.20788 -0.00842 -0.00300 -0.00055 -0.00355 2.20433 A125 1.79669 -0.00017 0.00059 0.00038 0.00096 1.79765 A126 2.02264 0.00025 -0.00039 -0.00137 -0.00176 2.02088 A127 1.77956 0.00053 0.00065 0.00067 0.00132 1.78089 A128 2.02259 0.00002 0.00006 -0.00155 -0.00150 2.02109 A129 1.78822 0.00042 -0.00007 0.00221 0.00214 1.79036 A130 2.01851 -0.00092 -0.00065 0.00023 -0.00041 2.01809 A131 2.00130 -0.00025 -0.00050 -0.00162 -0.00213 1.99917 A132 1.81054 -0.00022 0.00218 0.00433 0.00651 1.81705 A133 1.78584 0.00073 -0.00161 -0.00212 -0.00372 1.78213 A134 2.04733 -0.00068 0.00070 0.00116 0.00186 2.04918 A135 1.98842 -0.00158 0.00083 0.00214 0.00297 1.99139 A136 1.79882 0.00246 -0.00192 -0.00438 -0.00629 1.79253 A137 2.02756 -0.00020 -0.00071 -0.00087 -0.00159 2.02597 A138 1.81726 0.00049 0.00233 0.00315 0.00548 1.82273 A139 1.70341 0.00140 0.00003 -0.00018 -0.00013 1.70328 A140 2.05466 0.00052 0.00016 -0.00076 -0.00060 2.05406 A141 2.00837 0.00075 0.00117 0.00337 0.00453 2.01291 A142 1.80617 -0.00310 -0.00314 -0.00496 -0.00809 1.79807 D1 3.13670 -0.00031 -0.00077 -0.00106 -0.00182 3.13488 D2 -0.02280 -0.00020 -0.00226 0.00185 -0.00040 -0.02320 D3 -3.14060 0.00008 0.00052 0.00234 0.00287 -3.13773 D4 0.01883 -0.00003 0.00200 -0.00055 0.00145 0.02028 D5 -3.10278 0.00015 -0.00018 -0.00378 -0.00393 -3.10670 D6 0.02232 -0.00032 0.00143 -0.00119 0.00025 0.02257 D7 3.09817 -0.00000 -0.00124 0.00206 0.00079 3.09896 D8 0.23161 0.00043 0.01672 0.01199 0.02878 0.26039 D9 -0.02711 0.00046 -0.00280 -0.00054 -0.00335 -0.03046 D10 -2.89368 0.00089 0.01516 0.00939 0.02464 -2.86904 D11 0.04085 0.00000 0.00488 -0.00102 0.00387 0.04472 D12 -3.10044 0.00054 0.00294 -0.00073 0.00221 -3.09823 D13 3.13437 -0.00031 -0.00026 -0.00312 -0.00337 3.13100 D14 -0.00693 0.00023 -0.00219 -0.00283 -0.00503 -0.01196 D15 -0.04269 -0.00026 -0.00484 0.00235 -0.00250 -0.04519 D16 3.10769 -0.00044 -0.00549 0.00781 0.00231 3.11001 D17 -3.12310 0.00008 0.00169 0.00487 0.00654 -3.11656 D18 0.02729 -0.00010 0.00104 0.01033 0.01135 0.03864 D19 -0.00897 0.00005 0.00054 0.00250 0.00303 -0.00593 D20 3.07401 -0.00027 -0.00568 0.00007 -0.00559 3.06842 D21 -0.00915 0.00022 -0.00141 -0.00094 -0.00236 -0.01152 D22 3.13208 -0.00044 0.00097 -0.00130 -0.00033 3.13175 D23 0.01919 -0.00040 0.00287 0.00199 0.00488 0.02407 D24 2.89104 -0.00185 -0.01433 -0.00664 -0.02090 2.87014 D25 -3.12210 0.00015 0.00091 0.00229 0.00319 -3.11891 D26 -0.25026 -0.00130 -0.01630 -0.00635 -0.02258 -0.27284 D27 0.01694 0.00027 0.00186 -0.00170 0.00015 0.01710 D28 -3.13315 0.00044 0.00248 -0.00699 -0.00453 -3.13768 D29 -2.95481 0.00018 -0.00043 -0.00090 -0.00134 -2.95615 D30 -0.31257 -0.00024 -0.01009 -0.00279 -0.01288 -0.32545 D31 0.19566 0.00000 -0.00107 0.00462 0.00354 0.19920 D32 2.83790 -0.00042 -0.01074 0.00273 -0.00800 2.82990 D33 -0.00006 -0.00000 0.00041 0.00035 0.00078 0.00072 D34 -3.12995 -0.00005 -0.00170 -0.00265 -0.00435 -3.13430 D35 3.12572 0.00001 0.00108 0.00249 0.00360 3.12932 D36 -0.00417 -0.00004 -0.00103 -0.00052 -0.00153 -0.00570 D37 -0.88326 -0.00002 0.00336 -0.00251 0.00086 -0.88240 D38 1.12628 -0.00001 0.00364 -0.00251 0.00114 1.12742 D39 -3.01255 0.00002 0.00333 -0.00224 0.00109 -3.01146 D40 2.27416 -0.00004 0.00269 -0.00465 -0.00196 2.27220 D41 -1.99948 -0.00003 0.00297 -0.00465 -0.00169 -2.00117 D42 0.14487 -0.00000 0.00266 -0.00438 -0.00173 0.14314 D43 2.99767 0.00005 -0.00243 0.00266 0.00021 2.99788 D44 0.23539 -0.00040 -0.00868 -0.01805 -0.02666 0.20872 D45 -0.15474 0.00010 -0.00047 0.00544 0.00496 -0.14978 D46 -2.91702 -0.00035 -0.00672 -0.01527 -0.02192 -2.93894 D47 -0.00625 -0.00010 0.00027 -0.00383 -0.00355 -0.00980 D48 3.13319 -0.00010 0.00161 -0.00171 -0.00008 3.13311 D49 3.14001 0.00005 0.00068 -0.00242 -0.00175 3.13826 D50 -0.00374 0.00004 0.00202 -0.00031 0.00172 -0.00202 D51 -2.97780 0.00004 0.00035 -0.00371 -0.00337 -2.98118 D52 -0.19762 0.00015 0.00648 0.01351 0.02004 -0.17758 D53 0.15922 -0.00010 -0.00005 -0.00510 -0.00515 0.15407 D54 2.93940 0.00001 0.00608 0.01213 0.01826 2.95766 D55 -3.12026 0.00001 0.00583 0.00712 0.01296 -3.10730 D56 0.05439 0.00003 0.00754 0.00596 0.01350 0.06789 D57 0.02351 0.00001 0.00448 0.00499 0.00946 0.03297 D58 -3.08503 0.00003 0.00619 0.00382 0.01001 -3.07502 D59 -2.26477 -0.00000 -0.00348 0.00417 0.00069 -2.26408 D60 1.99105 0.00007 -0.00344 0.00500 0.00155 1.99260 D61 -0.14041 0.00001 -0.00308 0.00476 0.00167 -0.13874 D62 0.87453 -0.00000 -0.00205 0.00641 0.00436 0.87890 D63 -1.15283 0.00007 -0.00201 0.00724 0.00523 -1.14760 D64 2.99889 0.00001 -0.00166 0.00700 0.00534 3.00424 D65 2.95436 0.00016 -0.00513 0.00184 -0.00324 2.95112 D66 0.40691 -0.00018 0.01718 -0.00164 0.01549 0.42240 D67 -0.21916 0.00014 -0.00678 0.00297 -0.00377 -0.22292 D68 -2.76661 -0.00020 0.01553 -0.00052 0.01496 -2.75165 D69 -0.46433 0.00030 0.00449 -0.04482 -0.04031 -0.50463 D70 -2.52756 0.00094 0.00141 -0.04346 -0.04194 -2.56950 D71 1.68926 -0.00005 0.00237 -0.04266 -0.04022 1.64904 D72 1.60738 -0.00011 0.00439 -0.04399 -0.03961 1.56776 D73 -0.45586 0.00053 0.00131 -0.04263 -0.04124 -0.49710 D74 -2.52222 -0.00046 0.00227 -0.04183 -0.03952 -2.56175 D75 -2.64061 0.00061 0.00421 -0.04901 -0.04486 -2.68547 D76 1.57934 0.00126 0.00112 -0.04764 -0.04649 1.53286 D77 -0.48702 0.00027 0.00209 -0.04685 -0.04477 -0.53179 D78 -2.00503 0.00004 0.00318 0.05811 0.06121 -1.94382 D79 0.13772 0.00205 0.00058 0.05454 0.05507 0.19278 D80 2.21219 -0.00083 0.00442 0.05856 0.06298 2.27517 D81 2.23246 0.00104 0.00338 0.05298 0.05634 2.28879 D82 -1.90798 0.00305 0.00078 0.04940 0.05019 -1.85779 D83 0.16649 0.00017 0.00461 0.05342 0.05811 0.22460 D84 0.13631 0.00058 0.00398 0.05967 0.06364 0.19996 D85 2.27906 0.00259 0.00138 0.05609 0.05750 2.33656 D86 -1.92965 -0.00029 0.00521 0.06012 0.06542 -1.86423 D87 -0.79667 -0.00009 -0.00208 -0.01491 -0.01698 -0.81364 D88 1.36860 -0.00075 -0.00227 -0.00819 -0.01022 1.35838 D89 -2.94767 -0.00071 -0.00243 -0.01562 -0.01830 -2.96597 D90 0.65369 -0.00021 0.03772 0.00095 0.03864 0.69233 D91 -1.42921 -0.00007 0.03448 0.00088 0.03537 -1.39384 D92 2.85730 -0.00043 0.03801 -0.00516 0.03299 2.89030 D93 2.65567 -0.00028 0.03479 0.00329 0.03787 2.69354 D94 0.57277 -0.00014 0.03156 0.00322 0.03459 0.60737 D95 -1.42390 -0.00051 0.03508 -0.00282 0.03222 -1.39168 D96 -1.46366 0.00006 0.03578 0.00688 0.04253 -1.42113 D97 2.73662 0.00020 0.03254 0.00682 0.03926 2.77588 D98 0.73996 -0.00017 0.03606 0.00078 0.03688 0.77684 D99 -2.97004 0.00006 -0.01214 0.02755 0.01527 -2.95477 D100 -0.82238 -0.00005 -0.01292 0.01877 0.00576 -0.81662 D101 1.27086 0.00024 -0.01109 0.02511 0.01406 1.28492 D102 1.31765 0.00034 -0.00855 0.02576 0.01723 1.33488 D103 -2.81787 0.00023 -0.00934 0.01698 0.00772 -2.81015 D104 -0.72463 0.00052 -0.00750 0.02332 0.01602 -0.70861 D105 -0.85595 -0.00030 -0.01164 0.02006 0.00838 -0.84757 D106 1.29171 -0.00042 -0.01243 0.01128 -0.00113 1.29058 D107 -2.89823 -0.00012 -0.01059 0.01761 0.00717 -2.89106 D108 2.51738 0.00006 0.01690 -0.01680 0.00010 2.51748 D109 -1.64358 -0.00016 0.01766 -0.01989 -0.00197 -1.64555 D110 0.39356 0.00022 0.01712 -0.01268 0.00419 0.39775 D111 2.73154 0.00054 -0.00727 0.02372 0.01651 2.74805 D112 0.61616 -0.00181 -0.00559 0.02152 0.01596 0.63213 D113 -1.45523 0.00077 -0.00840 0.02158 0.01318 -1.44205 D114 -1.49865 -0.00080 -0.00530 0.02127 0.01595 -1.48270 D115 2.66917 -0.00315 -0.00363 0.01907 0.01540 2.68456 D116 0.59777 -0.00057 -0.00643 0.01913 0.01261 0.61038 D117 0.64877 -0.00056 -0.00704 0.02280 0.01578 0.66454 D118 -1.46660 -0.00291 -0.00537 0.02061 0.01522 -1.45138 D119 2.74519 -0.00033 -0.00817 0.02067 0.01244 2.75763 D120 1.06059 0.00150 -0.00742 0.05724 0.04982 1.11041 D121 -1.09995 0.00259 -0.00607 0.05416 0.04799 -1.05196 D122 -3.12232 0.00231 -0.00573 0.06014 0.05452 -3.06780 D123 1.90228 -0.00012 -0.04757 -0.03044 -0.07774 1.82454 D124 -0.23368 -0.00000 -0.04736 -0.03123 -0.07850 -0.31218 D125 -2.32098 -0.00021 -0.04740 -0.03056 -0.07785 -2.39883 D126 -2.29895 -0.00023 -0.04530 -0.02795 -0.07298 -2.37193 D127 1.84827 -0.00011 -0.04509 -0.02873 -0.07373 1.77454 D128 -0.23902 -0.00032 -0.04513 -0.02806 -0.07309 -0.31211 D129 -0.24234 -0.00009 -0.04962 -0.03109 -0.08064 -0.32298 D130 -2.37830 0.00003 -0.04941 -0.03187 -0.08139 -2.45970 D131 1.81759 -0.00018 -0.04945 -0.03120 -0.08075 1.73684 D132 1.26530 -0.00060 -0.01344 -0.00882 -0.02224 1.24306 D133 -0.93600 -0.00045 -0.01519 -0.00532 -0.02111 -0.95711 D134 -2.87508 -0.00059 -0.00886 -0.00728 -0.01556 -2.89064 D135 0.96001 0.00087 -0.00257 0.02778 0.02521 0.98522 D136 3.08776 0.00124 -0.00410 0.02481 0.02068 3.10844 D137 -1.08679 -0.00060 -0.00021 0.03065 0.03047 -1.05632 D138 -1.15677 -0.00036 -0.00029 0.02869 0.02823 -1.12854 D139 0.97098 0.00001 -0.00182 0.02571 0.02370 0.99468 D140 3.07961 -0.00183 0.00207 0.03156 0.03349 3.11310 D141 3.04732 0.00047 -0.00293 0.02822 0.02546 3.07279 D142 -1.10811 0.00084 -0.00446 0.02525 0.02093 -1.08718 D143 1.00053 -0.00100 -0.00057 0.03109 0.03072 1.03124 D144 -1.82625 -0.00114 -0.00849 -0.04787 -0.05629 -1.88253 D145 0.21875 -0.00065 -0.00939 -0.04526 -0.05470 0.16405 D146 2.36055 -0.00131 -0.00799 -0.04801 -0.05596 2.30458 D147 -2.34790 0.00040 0.01246 -0.00539 0.00707 -2.34083 D148 1.81026 0.00009 0.00984 -0.00165 0.00821 1.81847 D149 -0.29450 0.00011 0.01120 0.00149 0.01268 -0.28182 D150 1.79454 0.00017 0.01136 -0.00140 0.00979 1.80434 D151 -0.33049 -0.00014 0.00874 0.00235 0.01093 -0.31955 D152 -2.43524 -0.00012 0.01009 0.00548 0.01541 -2.41983 D153 -0.22939 -0.00013 0.01073 -0.00690 0.00398 -0.22540 D154 -2.35441 -0.00044 0.00811 -0.00315 0.00512 -2.34929 D155 1.82402 -0.00042 0.00946 -0.00002 0.00960 1.83361 D156 -1.42380 -0.00050 -0.02298 -0.05072 -0.07373 -1.49754 D157 0.60291 -0.00059 -0.02227 -0.04296 -0.06559 0.53733 D158 2.74633 0.00033 -0.02067 -0.04822 -0.06899 2.67734 D159 -3.01184 -0.00127 0.00768 -0.02520 -0.01748 -3.02931 D160 0.45600 -0.00028 0.02854 -0.01436 0.01416 0.47016 D161 -0.86386 -0.00032 0.00578 -0.02561 -0.01976 -0.88362 D162 2.60397 0.00067 0.02664 -0.01477 0.01187 2.61584 D163 1.16323 -0.00100 0.00913 -0.02498 -0.01587 1.14736 D164 -1.65212 -0.00001 0.02998 -0.01414 0.01576 -1.63635 D165 1.56334 0.00050 0.00929 0.01309 0.02239 1.58573 D166 -0.51472 0.00072 0.00995 0.01582 0.02588 -0.48884 D167 -2.66700 0.00125 0.00861 0.01537 0.02402 -2.64298 D168 1.77301 -0.00015 0.01949 -0.00593 0.01365 1.78667 D169 -0.98931 -0.00036 0.01342 -0.02472 -0.01126 -1.00056 D170 -2.39119 0.00014 0.02089 -0.00037 0.02104 -2.37015 D171 1.12967 -0.00007 0.01483 -0.01916 -0.00387 1.12580 D172 -0.31840 0.00048 0.01987 -0.00041 0.01893 -0.29947 D173 -3.08072 0.00027 0.01380 -0.01920 -0.00598 -3.08669 D174 1.82418 0.00072 0.04408 0.05029 0.09434 1.91853 D175 -0.22479 0.00043 0.04255 0.04435 0.08721 -0.13758 D176 -2.35928 -0.00001 0.04321 0.04530 0.08868 -2.27060 D177 2.32930 0.00388 0.02819 0.01228 0.04047 2.36977 D178 0.26190 0.00333 0.03023 0.01495 0.04518 0.30708 D179 -1.85033 0.00580 0.02570 0.00371 0.02941 -1.82092 D180 -2.00974 0.00080 -0.00127 0.03632 0.03504 -1.97469 D181 0.05696 0.00148 0.00039 0.03641 0.03681 0.09376 D182 2.19144 0.00086 -0.00128 0.02692 0.02564 2.21707 D183 2.92844 -0.00038 -0.00334 -0.00756 -0.01090 2.91754 D184 0.70226 -0.00044 -0.00362 -0.00494 -0.00856 0.69370 D185 -1.50542 0.00017 -0.00305 -0.00489 -0.00794 -1.51337 D186 -1.63893 0.00009 0.00474 -0.00015 0.00459 -1.63434 D187 0.58729 0.00030 0.00474 -0.00266 0.00209 0.58938 D188 2.80157 -0.00055 0.00390 -0.00164 0.00225 2.80382 D189 3.14111 0.00005 -0.00023 -0.00064 -0.00087 3.14024 D190 0.88635 0.00127 -0.00253 -0.00446 -0.00699 0.87936 D191 -0.98033 -0.00154 -0.00062 -0.00039 -0.00100 -0.98133 D192 0.16556 -0.00047 0.01000 -0.00497 0.00503 0.17059 D193 -2.12355 -0.00145 0.00830 -0.00603 0.00227 -2.12128 D194 2.30904 0.00128 0.01110 -0.00142 0.00968 2.31872 D195 -3.09516 0.00054 0.00996 0.00915 0.01910 -3.07606 D196 -1.23925 0.00063 0.01075 0.01038 0.02113 -1.21812 D197 0.97765 0.00039 0.01036 0.01023 0.02059 0.99824 D198 2.50936 0.00070 -0.02941 -0.00466 -0.03406 2.47530 D199 0.28293 0.00168 -0.03107 -0.00697 -0.03805 0.24488 D200 -1.91690 0.00221 -0.03107 -0.00700 -0.03808 -1.95498 D201 2.33268 0.00210 -0.01589 -0.00151 -0.01739 2.31530 D202 0.05958 0.00152 -0.01713 -0.00257 -0.01969 0.03989 D203 -2.17779 0.00279 -0.01612 -0.00228 -0.01842 -2.19621 D204 -2.37563 0.00154 -0.02900 -0.06113 -0.09012 -2.46574 D205 -0.20530 0.00083 -0.03025 -0.06336 -0.09361 -0.29891 D206 2.03186 0.00080 -0.03025 -0.06378 -0.09404 1.93782 D207 3.03767 0.00043 0.02635 0.01399 0.04034 3.07801 D208 -1.08798 0.00145 0.02607 0.01442 0.04049 -1.04749 D209 1.17776 0.00016 0.02456 0.01178 0.03633 1.21410 Item Value Threshold Converged? Maximum Force 0.008420 0.002500 NO RMS Force 0.000974 0.001667 YES Maximum Displacement 0.873154 0.010000 NO RMS Displacement 0.185119 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.976232 -4.013482 4.606092 2 1 0 1.211941 -0.915838 -0.758361 3 1 0 -8.164440 1.612853 -1.573420 4 1 0 -5.945178 1.931155 -0.610366 5 1 0 -5.413290 -2.180708 -0.060132 6 1 0 -9.152638 -0.705518 -1.167384 7 1 0 -8.269978 -0.773246 -2.680228 8 1 0 4.912777 1.025466 -1.785515 9 1 0 -2.753870 0.620289 -1.893845 10 1 0 3.321271 -0.697250 -1.520291 11 1 0 -3.348739 -1.471738 -0.866182 12 1 0 5.141680 1.633270 0.999112 13 1 0 -1.953628 1.590404 0.891191 14 1 0 4.493479 -1.477965 1.192725 15 1 0 -4.459815 -0.199879 1.405284 16 1 0 4.094083 3.198416 -0.628717 17 1 0 2.711453 2.088231 -0.827276 18 1 0 -3.297261 3.457564 -0.960103 19 1 0 -1.710254 2.898365 -1.565129 20 1 0 -1.428226 -4.073996 3.835886 21 1 0 -1.719412 -3.145628 2.402406 22 1 0 -9.015260 -4.414943 -1.651708 23 1 0 -9.232466 -2.819417 -2.237770 24 1 0 6.790502 -0.055995 -1.321674 25 1 0 -0.407173 0.609601 -0.400972 26 1 0 -1.436530 -1.441181 0.604884 27 6 0 2.369277 -3.619141 3.793988 28 6 0 1.296495 -1.515421 0.135416 29 6 0 0.824078 -2.716607 1.833143 30 6 0 2.196657 -2.484899 1.910293 31 6 0 0.246793 -3.438129 2.898693 32 6 0 -7.564877 0.744353 -1.317845 33 6 0 -6.350380 0.946218 -0.791074 34 6 0 -6.021483 -1.385614 -0.479058 35 6 0 -7.231891 -1.693690 -0.998063 36 6 0 -7.619054 -3.124227 -0.956873 37 6 0 -8.137200 -0.627458 -1.589840 38 6 0 5.014548 0.495343 -0.827466 39 6 0 -2.282721 0.455733 -0.914973 40 6 0 4.179787 -0.816669 -0.851508 41 6 0 -3.053647 -0.664574 -0.183312 42 6 0 4.348141 1.272680 0.334757 43 6 0 -2.573959 1.658131 -0.011338 44 6 0 3.718966 -0.974354 0.603980 45 6 0 -4.282866 0.105966 0.365008 46 6 0 3.485477 2.434966 -0.137062 47 6 0 -2.341385 3.008446 -0.680697 48 7 0 3.027415 -2.915594 2.863212 49 7 0 1.058132 -3.892078 3.873765 50 7 0 0.283377 -2.105229 0.713580 51 7 0 2.500232 -1.718427 0.788622 52 7 0 -5.498050 -0.111354 -0.436347 53 7 0 -1.082082 -3.699617 2.963644 54 7 0 -8.841845 -3.425794 -1.530474 55 8 0 6.166507 -3.628992 -2.616404 56 8 0 4.361079 -2.231963 -3.660024 57 8 0 1.290269 2.785867 2.942082 58 8 0 -0.618789 6.224402 0.247446 59 8 0 -6.940894 -4.002585 -0.425289 60 8 0 6.610788 -1.074123 -2.976353 61 8 0 0.636229 1.739504 0.672126 62 8 0 0.177687 4.473678 -1.527676 63 8 0 3.505578 0.359973 1.046912 64 8 0 -3.956649 1.493065 0.332349 65 8 0 6.366099 0.286574 -0.508257 66 8 0 -0.914185 0.209836 -1.133357 67 8 0 -2.327653 -1.157276 0.923667 68 8 0 4.899632 -1.996424 -1.229338 69 8 0 2.872599 3.080100 1.005487 70 8 0 -1.689836 3.932027 0.241955 71 8 0 0.677137 4.317125 1.055343 72 15 0 5.609695 -2.127285 -2.656652 73 15 0 1.327539 2.853950 1.349914 74 15 0 -0.350527 4.694989 -0.166252 75 1 0 7.044627 -3.676748 -2.202610 76 1 0 4.614790 -2.016530 -4.573121 77 1 0 1.747765 3.521138 3.383369 78 1 0 -0.532626 6.792492 -0.535655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0658800 0.0329071 0.0269779 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7601.7554903199 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63514476 A.U. after 12 cycles Convg = 0.8812D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022199521 RMS 0.001847173 Step number 46 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.92D-01 RLast= 4.90D-01 DXMaxT set to 4.90D-01 Eigenvalues --- -0.14583 0.00075 0.00293 0.00461 0.00495 Eigenvalues --- 0.00645 0.00680 0.00894 0.01135 0.01344 Eigenvalues --- 0.01445 0.01549 0.01680 0.01839 0.01972 Eigenvalues --- 0.01997 0.02066 0.02134 0.02187 0.02227 Eigenvalues --- 0.02239 0.02280 0.02325 0.02332 0.02436 Eigenvalues --- 0.02453 0.02566 0.02604 0.02709 0.02769 Eigenvalues --- 0.02859 0.02912 0.03042 0.03192 0.03234 Eigenvalues --- 0.03431 0.03618 0.03810 0.03847 0.03954 Eigenvalues --- 0.04119 0.04361 0.04428 0.04487 0.04783 Eigenvalues --- 0.04894 0.04922 0.05052 0.05100 0.05126 Eigenvalues --- 0.05162 0.05211 0.05435 0.05470 0.05486 Eigenvalues --- 0.05509 0.05521 0.05574 0.05662 0.05704 Eigenvalues --- 0.05740 0.05933 0.06001 0.06022 0.06300 Eigenvalues --- 0.06434 0.06637 0.07103 0.07130 0.07565 Eigenvalues --- 0.07809 0.08081 0.08151 0.08436 0.08533 Eigenvalues --- 0.09926 0.10276 0.10945 0.11042 0.11128 Eigenvalues --- 0.11847 0.12064 0.12294 0.13359 0.13703 Eigenvalues --- 0.14211 0.14274 0.14409 0.14604 0.15041 Eigenvalues --- 0.15243 0.15359 0.15560 0.15913 0.15949 Eigenvalues --- 0.15986 0.15993 0.15999 0.15999 0.16001 Eigenvalues --- 0.16003 0.16009 0.16022 0.16061 0.16100 Eigenvalues --- 0.16283 0.16384 0.16541 0.16878 0.17152 Eigenvalues --- 0.18042 0.18322 0.18689 0.19315 0.19497 Eigenvalues --- 0.19891 0.20007 0.20261 0.21098 0.21433 Eigenvalues --- 0.21627 0.21824 0.21961 0.22273 0.22541 Eigenvalues --- 0.22843 0.23030 0.23300 0.23381 0.23543 Eigenvalues --- 0.24038 0.24249 0.24590 0.24900 0.24953 Eigenvalues --- 0.25008 0.25032 0.25132 0.25305 0.25592 Eigenvalues --- 0.25698 0.25944 0.26837 0.27615 0.28053 Eigenvalues --- 0.28343 0.28463 0.28938 0.30249 0.32071 Eigenvalues --- 0.33842 0.33935 0.34073 0.34100 0.34116 Eigenvalues --- 0.34236 0.34245 0.34293 0.34326 0.34349 Eigenvalues --- 0.34378 0.34454 0.34485 0.34615 0.34654 Eigenvalues --- 0.36971 0.37236 0.38166 0.38344 0.39463 Eigenvalues --- 0.39833 0.40195 0.40386 0.41183 0.41786 Eigenvalues --- 0.43127 0.43351 0.43912 0.44503 0.44860 Eigenvalues --- 0.48391 0.48537 0.48781 0.49376 0.50009 Eigenvalues --- 0.50208 0.50534 0.50969 0.51356 0.51817 Eigenvalues --- 0.51964 0.52558 0.53082 0.53355 0.54738 Eigenvalues --- 0.55360 0.55743 0.56067 0.56569 0.57399 Eigenvalues --- 0.58696 0.60845 0.61077 0.61137 0.61897 Eigenvalues --- 0.62153 0.64362 0.65018 0.71462 0.76671 Eigenvalues --- 0.76810 0.76842 0.78027 0.85241 0.91141 Eigenvalues --- 0.92830 0.94514 0.94813 0.96063 0.99150 Eigenvalues --- 0.99391 0.99601 1.00171 1.00916 1.01209 Eigenvalues --- 1.40999 3.00277 7.858651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.145829 Eigenvector: 1 R1 0.00499 R2 -0.00333 R3 0.00579 R4 0.00814 R5 -0.00044 R6 -0.00176 R7 0.00022 R8 -0.00742 R9 0.00718 R10 -0.00265 R11 -0.00948 R12 0.00301 R13 -0.00275 R14 -0.00218 R15 -0.00254 R16 -0.00120 R17 0.00147 R18 0.00057 R19 0.00050 R20 0.00459 R21 0.00673 R22 0.00710 R23 0.00782 R24 -0.00138 R25 0.00229 R26 0.01514 R27 -0.00062 R28 -0.00251 R29 -0.00333 R30 -0.00135 R31 0.00049 R32 0.00585 R33 0.01028 R34 -0.00399 R35 0.00489 R36 0.00152 R37 0.00079 R38 -0.00192 R39 0.00069 R40 -0.00197 R41 0.00475 R42 0.00458 R43 -0.00115 R44 -0.00071 R45 0.00801 R46 0.00057 R47 -0.01271 R48 -0.00350 R49 0.00385 R50 0.01769 R51 0.01024 R52 0.03688 R53 -0.01380 R54 0.00520 R55 0.00933 R56 -0.01782 R57 0.03063 R58 0.00481 R59 0.02621 R60 0.01438 R61 -0.00267 R62 0.00491 R63 0.00807 R64 -0.00785 R65 0.00239 R66 -0.01294 R67 0.00244 R68 0.00200 R69 -0.00214 R70 0.00480 R71 -0.00190 R72 0.00165 R73 0.00127 R74 0.00322 R75 0.00269 R76 0.00635 R77 -0.00013 R78 -0.00811 R79 -0.00986 R80 0.00901 R81 -0.00690 R82 -0.01727 A1 0.00002 A2 0.00144 A3 -0.00081 A4 0.01463 A5 -0.02073 A6 0.00680 A7 -0.00847 A8 -0.00067 A9 0.01211 A10 0.01082 A11 0.00114 A12 -0.01193 A13 -0.00040 A14 0.00950 A15 -0.00929 A16 -0.00167 A17 -0.00382 A18 0.00542 A19 0.00209 A20 -0.00823 A21 0.00609 A22 -0.01735 A23 0.01261 A24 0.00460 A25 -0.00574 A26 0.00297 A27 0.00279 A28 -0.00705 A29 0.00701 A30 0.00031 A31 -0.00201 A32 0.00419 A33 0.00256 A34 -0.00282 A35 0.00498 A36 -0.00653 A37 0.00801 A38 0.01376 A39 -0.00885 A40 0.00396 A41 -0.02539 A42 0.01014 A43 -0.01462 A44 -0.02286 A45 0.03932 A46 0.01885 A47 -0.00372 A48 -0.02127 A49 -0.02192 A50 -0.02001 A51 -0.00925 A52 0.00957 A53 0.04330 A54 -0.00258 A55 -0.00176 A56 0.01139 A57 -0.00418 A58 0.02574 A59 -0.02556 A60 -0.00322 A61 -0.00570 A62 -0.02374 A63 0.00999 A64 0.01574 A65 0.00505 A66 -0.00045 A67 0.03126 A68 0.01840 A69 0.00015 A70 -0.01408 A71 -0.01010 A72 -0.02642 A73 0.00719 A74 0.00413 A75 -0.03211 A76 -0.04697 A77 0.00862 A78 0.05816 A79 0.01706 A80 -0.00484 A81 -0.00001 A82 0.03507 A83 -0.01946 A84 -0.02906 A85 -0.00501 A86 -0.00191 A87 -0.03612 A88 0.01941 A89 0.01790 A90 0.00378 A91 0.00110 A92 -0.02241 A93 0.03237 A94 0.03903 A95 -0.01706 A96 -0.03339 A97 -0.00379 A98 0.00382 A99 -0.00436 A100 -0.00302 A101 0.01098 A102 -0.00600 A103 -0.00945 A104 -0.02026 A105 0.03571 A106 0.00289 A107 0.00442 A108 0.00783 A109 -0.01553 A110 -0.01476 A111 -0.01560 A112 -0.00607 A113 -0.00469 A114 0.00180 A115 0.00814 A116 -0.01005 A117 0.04007 A118 -0.02464 A119 0.00317 A120 -0.05345 A121 0.00761 A122 0.06503 A123 -0.00058 A124 -0.11371 A125 -0.01412 A126 0.00465 A127 0.01058 A128 0.01055 A129 -0.00489 A130 -0.00820 A131 0.01196 A132 0.01136 A133 0.00447 A134 -0.00918 A135 -0.03182 A136 0.01780 A137 -0.00323 A138 0.03841 A139 0.02918 A140 -0.01230 A141 0.02119 A142 -0.07139 D1 -0.02117 D2 0.02923 D3 0.02088 D4 -0.02930 D5 -0.01931 D6 0.04292 D7 0.05138 D8 0.04640 D9 -0.01036 D10 -0.01534 D11 -0.01641 D12 0.00692 D13 0.03116 D14 0.05448 D15 0.01700 D16 0.03448 D17 -0.04262 D18 -0.02514 D19 -0.06012 D20 -0.00332 D21 -0.00497 D22 -0.03359 D23 -0.02699 D24 -0.01837 D25 -0.00322 D26 0.00540 D27 0.00303 D28 -0.01376 D29 -0.03317 D30 -0.00176 D31 -0.01556 D32 0.01585 D33 -0.00094 D34 0.00751 D35 -0.00716 D36 0.00129 D37 -0.01709 D38 -0.01874 D39 -0.01874 D40 -0.01087 D41 -0.01253 D42 -0.01252 D43 0.01880 D44 -0.00765 D45 0.01103 D46 -0.01542 D47 -0.01655 D48 -0.02864 D49 0.00890 D50 -0.00318 D51 0.01497 D52 0.02920 D53 -0.01012 D54 0.00411 D55 -0.00012 D56 -0.00949 D57 0.01205 D58 0.00268 D59 0.01105 D60 0.00894 D61 0.01365 D62 -0.00174 D63 -0.00386 D64 0.00086 D65 -0.03625 D66 0.04418 D67 -0.02706 D68 0.05338 D69 -0.01966 D70 0.00863 D71 -0.01746 D72 0.00179 D73 0.03008 D74 0.00399 D75 0.00473 D76 0.03302 D77 0.00693 D78 0.00010 D79 -0.02381 D80 -0.01137 D81 -0.01755 D82 -0.04145 D83 -0.02901 D84 0.00501 D85 -0.01890 D86 -0.00646 D87 0.05528 D88 0.03965 D89 0.03690 D90 -0.01570 D91 -0.04316 D92 -0.04265 D93 -0.03805 D94 -0.06551 D95 -0.06500 D96 -0.05316 D97 -0.08062 D98 -0.08011 D99 0.06155 D100 0.09909 D101 0.05255 D102 0.07767 D103 0.11521 D104 0.06867 D105 0.08112 D106 0.11865 D107 0.07212 D108 0.20201 D109 0.21038 D110 0.21647 D111 0.03811 D112 0.06076 D113 0.00881 D114 0.00843 D115 0.03107 D116 -0.02087 D117 0.06299 D118 0.08564 D119 0.03369 D120 0.02162 D121 0.02650 D122 -0.00957 D123 0.04505 D124 0.01538 D125 0.04335 D126 0.06317 D127 0.03350 D128 0.06147 D129 0.04519 D130 0.01552 D131 0.04349 D132 -0.04568 D133 -0.02016 D134 -0.03629 D135 -0.09152 D136 -0.08593 D137 -0.04847 D138 -0.07786 D139 -0.07227 D140 -0.03480 D141 -0.09347 D142 -0.08788 D143 -0.05041 D144 0.01217 D145 0.01367 D146 0.03535 D147 -0.11913 D148 -0.13136 D149 -0.11359 D150 -0.16371 D151 -0.17594 D152 -0.15817 D153 -0.12376 D154 -0.13598 D155 -0.11821 D156 -0.05009 D157 -0.01923 D158 -0.05608 D159 0.08876 D160 0.08155 D161 0.06969 D162 0.06248 D163 0.09243 D164 0.08523 D165 0.00408 D166 0.00669 D167 0.02668 D168 -0.04531 D169 -0.06314 D170 -0.00270 D171 -0.02053 D172 -0.02471 D173 -0.04255 D174 -0.01999 D175 -0.02936 D176 -0.04325 D177 0.10970 D178 0.12670 D179 0.08859 D180 0.11967 D181 0.12965 D182 0.14604 D183 -0.01861 D184 -0.02423 D185 -0.02471 D186 0.00833 D187 0.01022 D188 0.00270 D189 0.02091 D190 0.01539 D191 -0.00857 D192 0.08170 D193 0.06715 D194 0.12541 D195 -0.13106 D196 -0.14438 D197 -0.13988 D198 -0.12995 D199 -0.14900 D200 -0.11583 D201 -0.15283 D202 -0.17361 D203 -0.13258 D204 -0.07294 D205 -0.07306 D206 -0.09172 D207 0.03846 D208 0.06381 D209 0.00493 Cosine: 0.964 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.82378 0.17622 Cosine: 0.964 > 0.500 Length: 1.027 GDIIS step was calculated using 2 of the last 46 vectors. Maximum step size ( 0.490) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.12057265 RMS(Int)= 0.00147441 Iteration 2 RMS(Cart)= 0.00918735 RMS(Int)= 0.00012244 Iteration 3 RMS(Cart)= 0.00001589 RMS(Int)= 0.00012233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05573 0.00008 0.00001 -0.00014 -0.00012 2.05561 R2 2.04010 -0.00011 0.00004 0.00009 0.00012 2.04023 R3 2.05197 0.00017 0.00005 -0.00016 -0.00011 2.05186 R4 2.04138 0.00012 0.00003 -0.00042 -0.00039 2.04099 R5 2.05065 0.00001 0.00007 0.00017 0.00023 2.05089 R6 2.08357 0.00010 0.00003 -0.00053 -0.00050 2.08307 R7 2.09396 0.00004 -0.00002 0.00045 0.00043 2.09439 R8 2.07805 -0.00017 -0.00000 0.00026 0.00025 2.07831 R9 2.07634 0.00016 -0.00001 0.00011 0.00010 2.07644 R10 2.06887 0.00001 0.00003 -0.00058 -0.00055 2.06832 R11 2.07432 0.00003 0.00013 -0.00042 -0.00029 2.07403 R12 2.07104 0.00001 0.00003 -0.00009 -0.00006 2.07098 R13 2.07350 -0.00033 0.00004 -0.00038 -0.00035 2.07315 R14 2.07019 -0.00006 0.00004 -0.00027 -0.00024 2.06995 R15 2.07614 -0.00018 0.00005 -0.00099 -0.00094 2.07521 R16 2.06576 0.00002 -0.00003 0.00000 -0.00003 2.06572 R17 2.06641 -0.00010 -0.00002 -0.00023 -0.00025 2.06616 R18 2.06445 0.00003 0.00004 -0.00019 -0.00015 2.06431 R19 2.06375 0.00010 0.00002 0.00012 0.00013 2.06389 R20 1.90926 0.00009 -0.00002 0.00033 0.00032 1.90958 R21 1.91607 -0.00014 -0.00017 0.00170 0.00152 1.91760 R22 1.91151 0.00008 -0.00004 0.00073 0.00070 1.91220 R23 1.90904 0.00008 -0.00005 0.00092 0.00087 1.90991 R24 1.85070 -0.00006 -0.00012 -0.00002 -0.00013 1.85056 R25 1.84504 0.00003 0.00001 0.00004 0.00005 1.84509 R26 1.86722 0.00041 -0.00046 0.00323 0.00277 1.86999 R27 2.53143 0.00015 -0.00003 0.00041 0.00038 2.53181 R28 2.53531 0.00034 -0.00004 0.00009 0.00004 2.53535 R29 2.47009 -0.00157 0.00001 -0.00047 -0.00047 2.46962 R30 2.61635 -0.00221 -0.00003 -0.00108 -0.00106 2.61529 R31 2.63453 -0.00007 0.00001 -0.00079 -0.00079 2.63375 R32 2.66528 -0.00062 0.00008 -0.00028 -0.00020 2.66509 R33 2.61818 -0.00047 0.00011 -0.00077 -0.00071 2.61747 R34 2.52384 -0.00020 -0.00001 -0.00025 -0.00026 2.52358 R35 2.63058 0.00059 -0.00005 0.00202 0.00201 2.63259 R36 2.54595 -0.00021 -0.00000 0.00011 0.00010 2.54606 R37 2.56230 0.00021 -0.00013 0.00033 0.00021 2.56251 R38 2.53057 0.00019 0.00001 0.00022 0.00023 2.53080 R39 2.85555 0.00014 0.00004 0.00019 0.00023 2.85578 R40 2.65287 -0.00003 0.00009 -0.00051 -0.00042 2.65245 R41 2.55593 0.00024 0.00001 0.00000 0.00001 2.55594 R42 2.60450 -0.00059 -0.00012 -0.00039 -0.00050 2.60399 R43 2.80166 -0.00013 0.00002 -0.00046 -0.00044 2.80122 R44 2.87004 0.00015 0.00003 0.00006 0.00009 2.87013 R45 2.61519 -0.00009 -0.00023 0.00322 0.00299 2.61818 R46 2.32520 0.00039 0.00009 -0.00053 -0.00044 2.32477 R47 2.93898 -0.00176 0.00020 0.00060 0.00081 2.93979 R48 2.92701 -0.00028 0.00021 -0.00083 -0.00060 2.92641 R49 2.65382 0.00019 0.00007 -0.00104 -0.00097 2.65285 R50 2.91823 0.00113 0.00036 -0.00452 -0.00420 2.91403 R51 2.89513 -0.00060 -0.00003 -0.00051 -0.00030 2.89483 R52 2.65978 -0.00029 0.00001 -0.00040 -0.00039 2.65939 R53 2.90038 -0.00113 0.00006 0.00028 0.00033 2.90072 R54 2.70749 0.00046 -0.00034 0.00151 0.00117 2.70866 R55 2.93082 -0.00111 0.00044 -0.00462 -0.00448 2.92634 R56 2.66928 -0.00023 -0.00046 0.00243 0.00197 2.67125 R57 2.87692 0.00200 0.00011 0.00038 0.00049 2.87741 R58 2.70575 0.00110 0.00002 -0.00060 -0.00058 2.70517 R59 2.88174 0.00003 -0.00016 0.00309 0.00293 2.88467 R60 2.71042 -0.00017 -0.00004 0.00339 0.00357 2.71399 R61 2.72084 -0.00097 -0.00013 0.00176 0.00163 2.72247 R62 2.68723 0.00204 0.00009 -0.00006 0.00001 2.68724 R63 2.78122 0.00092 -0.00015 0.00470 0.00455 2.78577 R64 2.69346 -0.00086 -0.00012 -0.00129 -0.00152 2.69193 R65 2.73667 0.00257 -0.00008 -0.00064 -0.00072 2.73595 R66 2.75719 -0.00041 -0.00003 -0.00030 -0.00033 2.75686 R67 3.02757 0.00025 0.00012 -0.00001 0.00011 3.02768 R68 1.83664 0.00020 0.00004 0.00000 0.00004 1.83668 R69 3.03344 0.00037 0.00026 -0.00004 0.00022 3.03366 R70 1.83656 0.00031 0.00007 -0.00011 -0.00005 1.83652 R71 3.01233 0.00011 -0.00006 0.00097 0.00091 3.01325 R72 1.83669 0.00019 0.00003 -0.00001 0.00002 1.83671 R73 3.03665 0.00042 0.00004 0.00085 0.00089 3.03754 R74 1.83547 0.00032 0.00005 -0.00007 -0.00001 1.83545 R75 2.81153 0.00021 -0.00008 0.00000 -0.00007 2.81146 R76 2.78970 -0.00019 -0.00010 -0.00049 -0.00059 2.78911 R77 2.79108 0.00047 0.00000 0.00031 0.00031 2.79139 R78 3.02270 0.00103 0.00011 0.00031 0.00042 3.02312 R79 3.02178 0.00342 -0.00025 0.00386 0.00362 3.02540 R80 3.01320 0.00110 -0.00013 0.00051 0.00038 3.01358 R81 3.07664 0.00344 -0.00020 0.00058 0.00038 3.07702 R82 3.10005 0.00003 0.00001 -0.00117 -0.00116 3.09890 A1 2.02080 -0.00015 0.00001 -0.00017 -0.00016 2.02064 A2 2.01211 -0.00017 0.00000 -0.00004 -0.00004 2.01207 A3 2.25017 0.00031 -0.00001 0.00018 0.00017 2.25034 A4 2.16048 0.00015 -0.00007 -0.00314 -0.00325 2.15723 A5 2.14138 -0.00016 0.00003 0.00333 0.00333 2.14471 A6 1.98126 0.00003 0.00003 -0.00016 -0.00006 1.98120 A7 2.03330 0.00078 -0.00012 0.00202 0.00190 2.03520 A8 1.93436 -0.00042 -0.00004 -0.00126 -0.00132 1.93304 A9 2.31379 -0.00035 0.00020 -0.00131 -0.00113 2.31266 A10 2.21217 -0.00043 0.00009 -0.00122 -0.00116 2.21102 A11 1.83551 -0.00080 0.00004 0.00078 0.00089 1.83640 A12 2.23550 0.00123 -0.00013 0.00043 0.00025 2.23576 A13 2.06311 -0.00022 0.00005 -0.00158 -0.00152 2.06158 A14 2.13647 -0.00049 0.00009 0.00029 0.00038 2.13685 A15 2.08353 0.00071 -0.00014 0.00129 0.00114 2.08467 A16 2.06325 -0.00001 -0.00002 -0.00011 -0.00012 2.06313 A17 2.06532 -0.00003 -0.00000 0.00020 0.00020 2.06552 A18 2.15455 0.00005 0.00001 -0.00007 -0.00006 2.15448 A19 2.14533 0.00006 0.00002 0.00057 0.00058 2.14591 A20 2.00079 -0.00013 0.00007 -0.00035 -0.00028 2.00051 A21 2.13705 0.00006 -0.00010 -0.00019 -0.00029 2.13676 A22 2.07466 -0.00001 0.00004 0.00014 0.00018 2.07484 A23 2.04048 -0.00019 -0.00008 -0.00057 -0.00064 2.03983 A24 2.16803 0.00020 0.00004 0.00042 0.00046 2.16849 A25 2.02954 -0.00045 -0.00007 0.00011 0.00005 2.02959 A26 2.12123 0.00002 -0.00007 -0.00054 -0.00062 2.12060 A27 2.13242 0.00043 0.00014 0.00043 0.00057 2.13299 A28 2.01472 0.00016 0.00006 0.00004 0.00010 2.01482 A29 2.16141 -0.00003 -0.00002 -0.00019 -0.00021 2.16120 A30 2.10656 -0.00013 -0.00004 0.00006 0.00002 2.10658 A31 1.83109 -0.00011 0.00003 -0.00015 -0.00012 1.83097 A32 1.92210 0.00006 -0.00010 0.00082 0.00072 1.92282 A33 1.92834 0.00007 0.00006 -0.00016 -0.00010 1.92824 A34 1.91979 0.00017 0.00000 0.00009 0.00010 1.91988 A35 1.94173 0.00006 -0.00001 0.00004 0.00004 1.94177 A36 1.91924 -0.00024 0.00002 -0.00059 -0.00059 1.91865 A37 1.92148 0.00006 -0.00047 -0.00100 -0.00147 1.92001 A38 1.95193 -0.00059 -0.00002 -0.00093 -0.00095 1.95097 A39 1.93774 0.00047 -0.00016 0.00076 0.00060 1.93835 A40 1.77628 0.00200 0.00034 0.00105 0.00141 1.77769 A41 1.97650 -0.00161 0.00032 0.00040 0.00070 1.97720 A42 1.89454 -0.00028 0.00005 -0.00031 -0.00026 1.89428 A43 1.89303 -0.00042 0.00015 -0.00316 -0.00294 1.89009 A44 1.90331 0.00100 0.00003 0.00008 0.00013 1.90344 A45 1.88060 -0.00020 0.00041 -0.00471 -0.00440 1.87620 A46 1.76707 -0.00060 -0.00005 -0.00657 -0.00715 1.75991 A47 2.01770 0.00166 -0.00050 0.01104 0.01076 2.02845 A48 1.99706 -0.00141 -0.00003 0.00286 0.00311 2.00017 A49 1.91593 0.00019 -0.00009 0.00087 0.00078 1.91671 A50 1.93378 0.00015 -0.00032 0.00406 0.00374 1.93751 A51 1.89939 0.00011 0.00016 -0.00090 -0.00074 1.89865 A52 1.80613 -0.00061 0.00055 0.00107 0.00159 1.80772 A53 2.01424 -0.00033 -0.00020 -0.00295 -0.00316 2.01108 A54 1.89266 0.00049 -0.00010 -0.00176 -0.00185 1.89081 A55 1.95295 -0.00053 -0.00040 0.00634 0.00626 1.95920 A56 1.95218 0.00017 -0.00024 0.00433 0.00444 1.95662 A57 1.94896 0.00043 0.00023 0.00025 0.00028 1.94924 A58 1.77496 0.00015 0.00037 -0.00897 -0.00955 1.76540 A59 1.94741 0.00123 0.00055 -0.00087 -0.00013 1.94728 A60 1.87925 -0.00151 -0.00053 -0.00203 -0.00232 1.87693 A61 1.88437 -0.00053 -0.00019 -0.00012 -0.00032 1.88405 A62 1.92513 -0.00156 0.00026 -0.00103 -0.00077 1.92436 A63 1.91167 0.00087 0.00020 -0.00181 -0.00160 1.91007 A64 1.97621 0.00143 0.00041 0.00145 0.00187 1.97808 A65 1.88229 -0.00115 -0.00000 -0.00058 -0.00059 1.88170 A66 1.88321 0.00096 -0.00068 0.00198 0.00129 1.88450 A67 1.90629 -0.00083 -0.00048 0.00070 0.00020 1.90649 A68 1.90654 -0.00060 0.00048 -0.00476 -0.00434 1.90221 A69 1.91857 0.00033 0.00026 -0.00534 -0.00506 1.91352 A70 1.99004 0.00273 0.00067 0.00455 0.00539 1.99543 A71 1.80726 0.00009 -0.00035 0.00110 0.00046 1.80772 A72 1.93276 -0.00171 -0.00062 0.00373 0.00323 1.93599 A73 1.92261 0.00115 0.00023 0.00034 0.00058 1.92319 A74 1.86706 0.00117 -0.00017 0.00077 0.00059 1.86765 A75 1.94986 -0.00128 0.00021 -0.00170 -0.00148 1.94839 A76 2.01402 -0.00392 0.00000 -0.00140 -0.00137 2.01264 A77 1.81732 0.00075 -0.00020 0.00331 0.00306 1.82038 A78 1.89437 0.00205 -0.00006 -0.00147 -0.00152 1.89285 A79 1.90086 0.00012 -0.00062 0.00669 0.00624 1.90710 A80 1.91928 -0.00015 0.00027 -0.00273 -0.00263 1.91665 A81 1.90655 -0.00044 0.00022 -0.00063 -0.00013 1.90641 A82 1.96984 -0.00000 0.00006 -0.00534 -0.00494 1.96491 A83 1.86921 -0.00013 0.00013 -0.00383 -0.00463 1.86458 A84 1.89674 0.00059 -0.00006 0.00589 0.00615 1.90289 A85 1.90885 0.00002 0.00023 0.00058 0.00081 1.90966 A86 1.93596 -0.00213 0.00083 -0.00301 -0.00217 1.93379 A87 1.85390 -0.00165 0.00014 -0.00312 -0.00298 1.85091 A88 1.93332 0.00212 -0.00075 0.00408 0.00333 1.93665 A89 1.91737 0.00130 0.00001 -0.00161 -0.00160 1.91577 A90 1.91283 0.00021 -0.00043 0.00275 0.00232 1.91515 A91 1.91768 -0.00039 0.00003 0.00218 0.00221 1.91989 A92 1.92074 -0.00156 -0.00061 0.00271 0.00208 1.92282 A93 1.86735 0.00136 -0.00013 -0.00139 -0.00152 1.86583 A94 1.93302 0.00343 0.00069 0.00136 0.00205 1.93507 A95 1.89427 0.00116 -0.00019 0.00281 0.00262 1.89689 A96 1.92949 -0.00405 0.00018 -0.00775 -0.00756 1.92192 A97 1.93855 -0.00016 -0.00001 0.00003 0.00004 1.93859 A98 2.06798 -0.00027 0.00001 0.00022 0.00022 2.06819 A99 1.82767 0.00063 -0.00003 0.00146 0.00142 1.82909 A100 1.84553 0.00057 0.00001 -0.00095 -0.00107 1.84446 A101 2.21387 -0.00346 -0.00001 -0.00443 -0.00474 2.20913 A102 2.18032 0.00300 0.00057 -0.00627 -0.00599 2.17433 A103 2.04665 -0.00008 0.00003 -0.00027 -0.00025 2.04640 A104 2.12662 0.00036 0.00010 0.00489 0.00499 2.13161 A105 2.05666 -0.00024 -0.00075 -0.00146 -0.00222 2.05444 A106 2.05440 -0.00004 0.00006 -0.00286 -0.00283 2.05157 A107 2.03598 0.00020 0.00034 -0.00409 -0.00378 2.03220 A108 2.07619 -0.00004 0.00002 -0.00002 -0.00003 2.07616 A109 2.02279 0.00001 0.00022 -0.00801 -0.00809 2.01470 A110 1.99791 0.00007 0.00024 -0.00735 -0.00734 1.99057 A111 2.09561 0.00019 0.00035 -0.00820 -0.00808 2.08753 A112 1.95063 -0.00002 -0.00001 -0.00020 -0.00021 1.95042 A113 1.94954 0.00008 -0.00005 0.00092 0.00087 1.95041 A114 1.99344 -0.00009 0.00002 -0.00081 -0.00079 1.99265 A115 1.91165 -0.00004 0.00006 -0.00062 -0.00056 1.91110 A116 1.93361 -0.00076 -0.00005 0.00436 0.00425 1.93786 A117 1.91572 0.00046 -0.00083 0.00617 0.00414 1.91986 A118 1.85487 -0.00050 0.00010 0.00034 0.00045 1.85532 A119 1.89336 -0.00083 -0.00019 0.00269 0.00250 1.89586 A120 1.88695 0.00422 0.00116 0.00045 0.00161 1.88856 A121 2.12435 -0.00033 -0.00024 -0.00304 -0.00328 2.12107 A122 2.11279 0.02220 0.00060 0.00949 0.01009 2.12288 A123 2.11307 0.01228 0.00040 0.00660 0.00700 2.12007 A124 2.20433 0.00498 0.00027 -0.01192 -0.01165 2.19267 A125 1.79765 -0.00007 -0.00007 0.00143 0.00135 1.79901 A126 2.02088 0.00005 0.00013 -0.00106 -0.00093 2.01996 A127 1.78089 0.00020 -0.00010 0.00061 0.00051 1.78140 A128 2.02109 0.00000 0.00011 0.00048 0.00060 2.02169 A129 1.79036 0.00011 -0.00016 -0.00043 -0.00060 1.78976 A130 2.01809 -0.00025 0.00003 -0.00077 -0.00074 2.01736 A131 1.99917 -0.00056 0.00016 -0.00107 -0.00091 1.99826 A132 1.81705 -0.00205 -0.00049 0.00306 0.00255 1.81960 A133 1.78213 0.00068 0.00028 -0.00763 -0.00735 1.77477 A134 2.04918 0.00428 -0.00014 0.00314 0.00300 2.05218 A135 1.99139 0.00204 -0.00023 0.00437 0.00414 1.99553 A136 1.79253 -0.00545 0.00048 -0.00346 -0.00298 1.78955 A137 2.02597 0.00025 0.00012 -0.00154 -0.00142 2.02455 A138 1.82273 -0.00599 -0.00042 0.00348 0.00306 1.82579 A139 1.70328 -0.00072 0.00001 -0.00088 -0.00087 1.70241 A140 2.05406 0.00322 0.00005 0.00150 0.00155 2.05561 A141 2.01291 -0.00080 -0.00034 0.00412 0.00378 2.01668 A142 1.79807 0.00334 0.00061 -0.00762 -0.00700 1.79108 D1 3.13488 -0.00012 0.00014 -0.00163 -0.00149 3.13339 D2 -0.02320 0.00007 0.00003 -0.00324 -0.00321 -0.02641 D3 -3.13773 0.00008 -0.00022 0.00108 0.00086 -3.13687 D4 0.02028 -0.00011 -0.00011 0.00269 0.00258 0.02285 D5 -3.10670 -0.00070 0.00030 -0.00138 -0.00106 -3.10776 D6 0.02257 0.00009 -0.00002 0.00131 0.00130 0.02387 D7 3.09896 0.00081 -0.00006 -0.00124 -0.00131 3.09765 D8 0.26039 -0.00028 -0.00219 0.03919 0.03702 0.29741 D9 -0.03046 0.00002 0.00025 -0.00385 -0.00360 -0.03406 D10 -2.86904 -0.00107 -0.00187 0.03658 0.03473 -2.83431 D11 0.04472 -0.00014 -0.00029 0.00706 0.00677 0.05150 D12 -3.09823 0.00012 -0.00017 0.00456 0.00440 -3.09383 D13 3.13100 -0.00006 0.00026 -0.00163 -0.00138 3.12962 D14 -0.01196 0.00020 0.00038 -0.00413 -0.00375 -0.01571 D15 -0.04519 0.00009 0.00019 -0.00720 -0.00701 -0.05220 D16 3.11001 0.00002 -0.00018 -0.00687 -0.00705 3.10296 D17 -3.11656 -0.00003 -0.00050 0.00380 0.00330 -3.11325 D18 0.03864 -0.00010 -0.00086 0.00413 0.00327 0.04191 D19 -0.00593 -0.00017 -0.00023 0.00184 0.00161 -0.00432 D20 3.06842 -0.00002 0.00042 -0.00858 -0.00815 3.06027 D21 -0.01152 0.00008 0.00018 -0.00194 -0.00175 -0.01327 D22 3.13175 -0.00024 0.00002 0.00113 0.00116 3.13291 D23 0.02407 -0.00013 -0.00037 0.00463 0.00427 0.02834 D24 2.87014 -0.00049 0.00159 -0.03442 -0.03284 2.83730 D25 -3.11891 0.00013 -0.00024 0.00208 0.00184 -3.11707 D26 -0.27284 -0.00023 0.00172 -0.03697 -0.03526 -0.30810 D27 0.01710 0.00000 -0.00001 0.00294 0.00293 0.02002 D28 -3.13768 0.00006 0.00034 0.00262 0.00296 -3.13472 D29 -2.95615 0.00013 0.00010 -0.00002 0.00008 -2.95608 D30 -0.32545 0.00037 0.00098 -0.01497 -0.01399 -0.33944 D31 0.19920 0.00007 -0.00027 0.00033 0.00006 0.19926 D32 2.82990 0.00030 0.00061 -0.01462 -0.01401 2.81589 D33 0.00072 0.00002 -0.00006 0.00074 0.00068 0.00140 D34 -3.13430 -0.00003 0.00033 -0.00486 -0.00453 -3.13883 D35 3.12932 0.00007 -0.00027 0.00283 0.00256 3.13188 D36 -0.00570 0.00001 0.00012 -0.00276 -0.00265 -0.00835 D37 -0.88240 -0.00001 -0.00007 0.00943 0.00937 -0.87304 D38 1.12742 -0.00001 -0.00009 0.00978 0.00969 1.13711 D39 -3.01146 0.00002 -0.00008 0.00949 0.00941 -3.00205 D40 2.27220 -0.00006 0.00015 0.00734 0.00749 2.27969 D41 -2.00117 -0.00005 0.00013 0.00768 0.00781 -1.99336 D42 0.14314 -0.00003 0.00013 0.00739 0.00753 0.15067 D43 2.99788 -0.00003 -0.00002 -0.00708 -0.00710 2.99078 D44 0.20872 -0.00012 0.00203 -0.01679 -0.01478 0.19394 D45 -0.14978 0.00002 -0.00038 -0.00192 -0.00229 -0.15207 D46 -2.93894 -0.00006 0.00167 -0.01162 -0.00998 -2.94891 D47 -0.00980 0.00000 0.00027 0.00209 0.00236 -0.00744 D48 3.13311 -0.00003 0.00001 0.00372 0.00372 3.13683 D49 3.13826 0.00012 0.00013 0.00309 0.00322 3.14148 D50 -0.00202 0.00008 -0.00013 0.00472 0.00459 0.00256 D51 -2.98118 0.00004 0.00026 0.00188 0.00214 -2.97903 D52 -0.17758 0.00024 -0.00152 0.01250 0.01096 -0.16662 D53 0.15407 -0.00007 0.00039 0.00090 0.00130 0.15536 D54 2.95766 0.00013 -0.00139 0.01152 0.01011 2.96777 D55 -3.10730 -0.00013 -0.00098 0.00686 0.00587 -3.10143 D56 0.06789 -0.00009 -0.00103 0.00994 0.00891 0.07680 D57 0.03297 -0.00010 -0.00072 0.00521 0.00450 0.03747 D58 -3.07502 -0.00005 -0.00076 0.00829 0.00753 -3.06749 D59 -2.26408 0.00001 -0.00005 -0.00874 -0.00879 -2.27287 D60 1.99260 0.00006 -0.00012 -0.00848 -0.00860 1.98400 D61 -0.13874 -0.00003 -0.00013 -0.00821 -0.00834 -0.14708 D62 0.87890 -0.00003 -0.00033 -0.00701 -0.00734 0.87156 D63 -1.14760 0.00002 -0.00040 -0.00675 -0.00715 -1.15475 D64 3.00424 -0.00006 -0.00041 -0.00648 -0.00689 2.99735 D65 2.95112 0.00018 0.00025 -0.00873 -0.00841 2.94272 D66 0.42240 -0.00026 -0.00118 0.03257 0.03131 0.45371 D67 -0.22292 0.00014 0.00029 -0.01171 -0.01134 -0.23427 D68 -2.75165 -0.00030 -0.00114 0.02959 0.02837 -2.72328 D69 -0.50463 -0.00020 0.00306 0.00654 0.00960 -0.49503 D70 -2.56950 -0.00013 0.00319 0.00085 0.00403 -2.56547 D71 1.64904 -0.00015 0.00306 0.00384 0.00690 1.65594 D72 1.56776 0.00022 0.00301 0.00559 0.00860 1.57637 D73 -0.49710 0.00029 0.00313 -0.00010 0.00304 -0.49406 D74 -2.56175 0.00026 0.00300 0.00289 0.00590 -2.55585 D75 -2.68547 0.00034 0.00341 0.00602 0.00943 -2.67604 D76 1.53286 0.00041 0.00353 0.00033 0.00386 1.53672 D77 -0.53179 0.00039 0.00340 0.00332 0.00673 -0.52507 D78 -1.94382 0.00057 -0.00465 0.01041 0.00576 -1.93806 D79 0.19278 -0.00085 -0.00418 0.00997 0.00579 0.19857 D80 2.27517 0.00045 -0.00478 0.01293 0.00814 2.28332 D81 2.28879 -0.00037 -0.00428 0.01140 0.00711 2.29591 D82 -1.85779 -0.00179 -0.00381 0.01096 0.00714 -1.85065 D83 0.22460 -0.00049 -0.00441 0.01392 0.00949 0.23410 D84 0.19996 0.00058 -0.00483 0.01055 0.00571 0.20567 D85 2.33656 -0.00084 -0.00437 0.01011 0.00574 2.34230 D86 -1.86423 0.00046 -0.00497 0.01307 0.00810 -1.85614 D87 -0.81364 -0.00022 0.00129 -0.01231 -0.01102 -0.82467 D88 1.35838 -0.00100 0.00078 -0.01274 -0.01197 1.34641 D89 -2.96597 0.00040 0.00139 -0.01143 -0.01004 -2.97601 D90 0.69233 -0.00018 -0.00294 0.06103 0.05804 0.75037 D91 -1.39384 -0.00022 -0.00269 0.05819 0.05548 -1.33836 D92 2.89030 0.00094 -0.00251 0.06562 0.06322 2.95352 D93 2.69354 0.00051 -0.00288 0.05693 0.05386 2.74740 D94 0.60737 0.00047 -0.00263 0.05409 0.05130 0.65867 D95 -1.39168 0.00164 -0.00245 0.06152 0.05904 -1.33263 D96 -1.42113 -0.00073 -0.00323 0.06205 0.05871 -1.36242 D97 2.77588 -0.00077 -0.00298 0.05921 0.05615 2.83203 D98 0.77684 0.00039 -0.00280 0.06665 0.06388 0.84072 D99 -2.95477 -0.00000 -0.00116 -0.01517 -0.01644 -2.97121 D100 -0.81662 0.00050 -0.00044 -0.01765 -0.01815 -0.83477 D101 1.28492 -0.00006 -0.00107 -0.00991 -0.01095 1.27398 D102 1.33488 0.00038 -0.00131 -0.00859 -0.00987 1.32501 D103 -2.81015 0.00088 -0.00059 -0.01106 -0.01158 -2.82173 D104 -0.70861 0.00032 -0.00122 -0.00332 -0.00438 -0.71299 D105 -0.84757 -0.00047 -0.00064 -0.01925 -0.01991 -0.86748 D106 1.29058 0.00004 0.00009 -0.02173 -0.02163 1.26896 D107 -2.89106 -0.00052 -0.00054 -0.01398 -0.01442 -2.90548 D108 2.51748 -0.00011 -0.00001 0.02490 0.02488 2.54236 D109 -1.64555 0.00031 0.00015 0.02462 0.02492 -1.62064 D110 0.39775 -0.00032 -0.00032 0.02635 0.02589 0.42364 D111 2.74805 0.00017 -0.00125 -0.01767 -0.01892 2.72913 D112 0.63213 0.00055 -0.00121 -0.01795 -0.01916 0.61296 D113 -1.44205 -0.00034 -0.00100 -0.01762 -0.01862 -1.46067 D114 -1.48270 0.00012 -0.00121 -0.01415 -0.01535 -1.49805 D115 2.68456 0.00050 -0.00117 -0.01443 -0.01560 2.66896 D116 0.61038 -0.00039 -0.00096 -0.01411 -0.01506 0.59533 D117 0.66454 -0.00035 -0.00120 -0.01789 -0.01908 0.64546 D118 -1.45138 0.00003 -0.00116 -0.01817 -0.01933 -1.47071 D119 2.75763 -0.00086 -0.00095 -0.01784 -0.01879 2.73884 D120 1.11041 0.00121 -0.00378 -0.01042 -0.01420 1.09621 D121 -1.05196 0.00112 -0.00365 -0.00869 -0.01235 -1.06431 D122 -3.06780 0.00175 -0.00414 -0.00708 -0.01121 -3.07901 D123 1.82454 0.00009 0.00591 -0.09200 -0.08592 1.73861 D124 -0.31218 0.00019 0.00596 -0.08972 -0.08370 -0.39588 D125 -2.39883 -0.00044 0.00591 -0.09131 -0.08535 -2.48417 D126 -2.37193 -0.00037 0.00554 -0.08773 -0.08207 -2.45400 D127 1.77454 -0.00027 0.00560 -0.08545 -0.07984 1.69470 D128 -0.31211 -0.00090 0.00555 -0.08704 -0.08149 -0.39360 D129 -0.32298 0.00047 0.00613 -0.09370 -0.08753 -0.41050 D130 -2.45970 0.00058 0.00618 -0.09142 -0.08530 -2.54499 D131 1.73684 -0.00006 0.00613 -0.09300 -0.08695 1.64990 D132 1.24306 0.00003 0.00169 -0.04909 -0.04742 1.19564 D133 -0.95711 -0.00055 0.00160 -0.05703 -0.05586 -1.01296 D134 -2.89064 -0.00050 0.00118 -0.04490 -0.04327 -2.93391 D135 0.98522 -0.00024 -0.00192 -0.01037 -0.01229 0.97293 D136 3.10844 -0.00021 -0.00157 -0.00890 -0.01047 3.09797 D137 -1.05632 0.00293 -0.00231 -0.00644 -0.00876 -1.06508 D138 -1.12854 0.00059 -0.00214 -0.01047 -0.01261 -1.14115 D139 0.99468 0.00061 -0.00180 -0.00899 -0.01079 0.98388 D140 3.11310 0.00375 -0.00254 -0.00654 -0.00908 3.10402 D141 3.07279 0.00050 -0.00193 -0.01196 -0.01389 3.05890 D142 -1.08718 0.00053 -0.00159 -0.01049 -0.01208 -1.09926 D143 1.03124 0.00367 -0.00233 -0.00803 -0.01036 1.02088 D144 -1.88253 0.00109 0.00428 -0.02255 -0.01829 -1.90082 D145 0.16405 0.00028 0.00416 -0.02401 -0.01987 0.14419 D146 2.30458 0.00190 0.00425 -0.02144 -0.01720 2.28738 D147 -2.34083 0.00124 -0.00054 0.03670 0.03615 -2.30468 D148 1.81847 0.00051 -0.00062 0.03124 0.03060 1.84906 D149 -0.28182 -0.00053 -0.00096 0.03192 0.03094 -0.25087 D150 1.80434 0.00086 -0.00074 0.03619 0.03540 1.83973 D151 -0.31955 0.00013 -0.00083 0.03073 0.02984 -0.28971 D152 -2.41983 -0.00091 -0.00117 0.03141 0.03019 -2.38964 D153 -0.22540 0.00017 -0.00030 0.02931 0.02908 -0.19632 D154 -2.34929 -0.00056 -0.00039 0.02385 0.02353 -2.32576 D155 1.83361 -0.00160 -0.00073 0.02454 0.02388 1.85749 D156 -1.49754 0.00029 0.00560 -0.05329 -0.04773 -1.54526 D157 0.53733 -0.00047 0.00498 -0.05431 -0.04953 0.48779 D158 2.67734 0.00193 0.00524 -0.04625 -0.04108 2.63626 D159 -3.02931 0.00116 0.00133 0.01579 0.01716 -3.01215 D160 0.47016 0.00057 -0.00108 0.06261 0.06150 0.53165 D161 -0.88362 0.00090 0.00150 0.01588 0.01744 -0.86618 D162 2.61584 0.00032 -0.00090 0.06271 0.06178 2.67762 D163 1.14736 0.00088 0.00121 0.01819 0.01942 1.16678 D164 -1.63635 0.00029 -0.00120 0.06502 0.06376 -1.57259 D165 1.58573 0.00104 -0.00170 0.02492 0.02322 1.60895 D166 -0.48884 -0.00012 -0.00197 0.02341 0.02146 -0.46738 D167 -2.64298 0.00301 -0.00182 0.02394 0.02213 -2.62084 D168 1.78667 0.00005 -0.00104 0.04749 0.04648 1.83314 D169 -1.00056 -0.00007 0.00086 0.03749 0.03837 -0.96219 D170 -2.37015 0.00010 -0.00160 0.05044 0.04921 -2.32094 D171 1.12580 -0.00002 0.00029 0.04044 0.04110 1.16690 D172 -0.29947 0.00032 -0.00144 0.04629 0.04447 -0.25500 D173 -3.08669 0.00020 0.00045 0.03629 0.03636 -3.05034 D174 1.91853 0.00087 -0.00717 0.09500 0.08773 2.00626 D175 -0.13758 0.00103 -0.00662 0.08954 0.08299 -0.05460 D176 -2.27060 0.00077 -0.00674 0.09484 0.08814 -2.18245 D177 2.36977 -0.00078 -0.00307 0.05281 0.04974 2.41951 D178 0.30708 -0.00055 -0.00343 0.05473 0.05130 0.35837 D179 -1.82092 -0.00416 -0.00223 0.04891 0.04668 -1.77424 D180 -1.97469 0.00261 -0.00266 -0.00653 -0.00918 -1.98387 D181 0.09376 0.00350 -0.00280 -0.00322 -0.00602 0.08775 D182 2.21707 0.00596 -0.00195 -0.00456 -0.00652 2.21056 D183 2.91754 -0.00027 0.00083 -0.00769 -0.00686 2.91068 D184 0.69370 -0.00025 0.00065 -0.00873 -0.00808 0.68562 D185 -1.51337 -0.00012 0.00060 -0.00755 -0.00695 -1.52032 D186 -1.63434 0.00003 -0.00035 0.01014 0.00979 -1.62455 D187 0.58938 0.00004 -0.00016 0.01020 0.01005 0.59942 D188 2.80382 -0.00020 -0.00017 0.00919 0.00902 2.81284 D189 3.14024 0.00022 0.00007 -0.00126 -0.00120 3.13903 D190 0.87936 -0.00334 0.00053 -0.00706 -0.00653 0.87283 D191 -0.98133 0.00290 0.00008 -0.00177 -0.00169 -0.98302 D192 0.17059 -0.00002 -0.00038 0.01696 0.01658 0.18717 D193 -2.12128 0.00068 -0.00017 0.01306 0.01289 -2.10840 D194 2.31872 -0.00135 -0.00074 0.02062 0.01989 2.33861 D195 -3.07606 0.00039 -0.00145 0.02548 0.02403 -3.05203 D196 -1.21812 0.00040 -0.00161 0.02705 0.02545 -1.19267 D197 0.99824 0.00033 -0.00156 0.02684 0.02528 1.02352 D198 2.47530 0.00026 0.00259 -0.08686 -0.08427 2.39103 D199 0.24488 -0.00034 0.00289 -0.09030 -0.08741 0.15747 D200 -1.95498 -0.00142 0.00289 -0.09527 -0.09237 -2.04735 D201 2.31530 0.00140 0.00132 -0.03041 -0.02908 2.28621 D202 0.03989 0.00397 0.00150 -0.03263 -0.03113 0.00876 D203 -2.19621 -0.00007 0.00140 -0.03271 -0.03132 -2.22753 D204 -2.46574 0.00317 0.00685 -0.05843 -0.05158 -2.51732 D205 -0.29891 0.00410 0.00711 -0.06253 -0.05542 -0.35434 D206 1.93782 0.00677 0.00714 -0.05834 -0.05121 1.88661 D207 3.07801 0.00561 -0.00306 0.06115 0.05809 3.13610 D208 -1.04749 0.00506 -0.00308 0.06067 0.05760 -0.98989 D209 1.21410 0.01139 -0.00276 0.05935 0.05658 1.27068 Item Value Threshold Converged? Maximum Force 0.022200 0.002500 NO RMS Force 0.001847 0.001667 NO Maximum Displacement 0.594809 0.010000 NO RMS Displacement 0.119605 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 3.059819 -3.584909 4.852982 2 1 0 1.263913 -1.000403 -0.767099 3 1 0 -8.099219 1.544284 -1.716276 4 1 0 -5.930261 1.858007 -0.642454 5 1 0 -5.474741 -2.246070 0.011175 6 1 0 -9.132056 -0.756400 -1.334042 7 1 0 -8.162174 -0.862451 -2.790087 8 1 0 4.880911 0.949609 -1.942775 9 1 0 -2.885642 0.541526 -1.817725 10 1 0 3.334730 -0.785929 -1.546677 11 1 0 -3.345281 -1.570518 -0.722307 12 1 0 5.169965 1.726911 0.790568 13 1 0 -1.987762 1.552777 0.923635 14 1 0 4.567817 -1.399818 1.181586 15 1 0 -4.546638 -0.294949 1.466583 16 1 0 4.043436 3.174313 -0.882701 17 1 0 2.683064 2.024480 -0.993471 18 1 0 -3.423953 3.409229 -0.851614 19 1 0 -1.876520 2.853693 -1.558091 20 1 0 -1.353504 -3.642714 4.149168 21 1 0 -1.653149 -2.848642 2.639555 22 1 0 -9.005003 -4.477174 -1.725467 23 1 0 -9.156428 -2.903428 -2.376804 24 1 0 6.788418 -0.079729 -1.463090 25 1 0 -0.466447 0.583733 -0.438652 26 1 0 -1.442657 -1.436555 0.731217 27 6 0 2.447709 -3.262254 4.013646 28 6 0 1.356694 -1.510815 0.179738 29 6 0 0.891172 -2.536643 1.991402 30 6 0 2.266721 -2.315618 2.029689 31 6 0 0.315795 -3.136259 3.130855 32 6 0 -7.521892 0.674711 -1.417119 33 6 0 -6.334630 0.874329 -0.830497 34 6 0 -6.050515 -1.453592 -0.456050 35 6 0 -7.235770 -1.759364 -1.031424 36 6 0 -7.643591 -3.183487 -0.977689 37 6 0 -8.092774 -0.696351 -1.696500 38 6 0 5.017308 0.477452 -0.958903 39 6 0 -2.363499 0.399535 -0.861391 40 6 0 4.206377 -0.848228 -0.887665 41 6 0 -3.079795 -0.720726 -0.080482 42 6 0 4.366322 1.309803 0.173146 43 6 0 -2.640756 1.604043 0.043564 44 6 0 3.778743 -0.930334 0.584270 45 6 0 -4.330475 0.029561 0.439983 46 6 0 3.463442 2.423444 -0.339797 47 6 0 -2.452789 2.957853 -0.636201 48 7 0 3.103443 -2.662596 3.010936 49 7 0 1.133817 -3.504589 4.136057 50 7 0 0.344622 -2.028193 0.824662 51 7 0 2.566428 -1.667747 0.833368 52 7 0 -5.514453 -0.184940 -0.411691 53 7 0 -1.016541 -3.364749 3.237954 54 7 0 -8.835945 -3.485599 -1.615327 55 8 0 6.179384 -3.733420 -2.545589 56 8 0 4.338340 -2.395807 -3.608241 57 8 0 1.409477 2.763937 2.812713 58 8 0 -0.687998 6.173580 0.187583 59 8 0 -7.011029 -4.055040 -0.382974 60 8 0 6.603120 -1.200086 -3.048665 61 8 0 0.646581 1.702449 0.584825 62 8 0 0.055483 4.399889 -1.586819 63 8 0 3.568319 0.423537 0.964949 64 8 0 -4.007001 1.416850 0.444756 65 8 0 6.379634 0.311196 -0.663681 66 8 0 -1.003013 0.184407 -1.149952 67 8 0 -2.329822 -1.130819 1.045365 68 8 0 4.944573 -2.033967 -1.209565 69 8 0 2.858604 3.116349 0.778320 70 8 0 -1.747862 3.873103 0.254691 71 8 0 0.634584 4.281319 0.984365 72 15 0 5.614898 -2.237463 -2.647797 73 15 0 1.345857 2.835846 1.221065 74 15 0 -0.428804 4.638326 -0.211842 75 1 0 7.071578 -3.756204 -2.160738 76 1 0 4.566116 -2.235619 -4.539335 77 1 0 1.872861 3.511342 3.226646 78 1 0 -0.643797 6.727684 -0.608909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0664511 0.0324649 0.0270919 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7605.3232986180 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63555731 A.U. after 12 cycles Convg = 0.8320D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015941551 RMS 0.001656624 Step number 47 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.62D-01 RLast= 4.90D-01 DXMaxT set to 4.90D-01 Eigenvalues --- -0.14555 0.00184 0.00327 0.00480 0.00536 Eigenvalues --- 0.00645 0.00701 0.00883 0.01096 0.01345 Eigenvalues --- 0.01434 0.01555 0.01702 0.01839 0.01972 Eigenvalues --- 0.01996 0.02080 0.02150 0.02191 0.02228 Eigenvalues --- 0.02244 0.02282 0.02326 0.02340 0.02436 Eigenvalues --- 0.02454 0.02569 0.02607 0.02712 0.02774 Eigenvalues --- 0.02854 0.02895 0.03049 0.03193 0.03231 Eigenvalues --- 0.03451 0.03665 0.03808 0.03818 0.03958 Eigenvalues --- 0.04105 0.04422 0.04471 0.04562 0.04776 Eigenvalues --- 0.04860 0.04987 0.05040 0.05089 0.05121 Eigenvalues --- 0.05152 0.05239 0.05396 0.05444 0.05490 Eigenvalues --- 0.05515 0.05522 0.05573 0.05661 0.05698 Eigenvalues --- 0.05739 0.05929 0.06003 0.06080 0.06304 Eigenvalues --- 0.06363 0.06640 0.07131 0.07213 0.07600 Eigenvalues --- 0.07836 0.07917 0.08146 0.08427 0.08543 Eigenvalues --- 0.09921 0.10282 0.10824 0.11051 0.11123 Eigenvalues --- 0.11874 0.12034 0.12323 0.13327 0.13651 Eigenvalues --- 0.14166 0.14276 0.14422 0.14614 0.14991 Eigenvalues --- 0.15251 0.15370 0.15580 0.15917 0.15949 Eigenvalues --- 0.15987 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16022 0.16062 0.16113 Eigenvalues --- 0.16284 0.16431 0.16589 0.16847 0.17170 Eigenvalues --- 0.18008 0.18310 0.18707 0.19079 0.19417 Eigenvalues --- 0.19903 0.20032 0.20323 0.20980 0.21475 Eigenvalues --- 0.21611 0.21825 0.21927 0.22050 0.22495 Eigenvalues --- 0.22826 0.23057 0.23270 0.23372 0.23532 Eigenvalues --- 0.24036 0.24240 0.24467 0.24904 0.24946 Eigenvalues --- 0.25000 0.25013 0.25132 0.25359 0.25550 Eigenvalues --- 0.25603 0.25987 0.27038 0.27750 0.28030 Eigenvalues --- 0.28230 0.28828 0.29101 0.30329 0.30491 Eigenvalues --- 0.33842 0.33935 0.34067 0.34100 0.34116 Eigenvalues --- 0.34236 0.34245 0.34291 0.34325 0.34349 Eigenvalues --- 0.34377 0.34456 0.34484 0.34614 0.34641 Eigenvalues --- 0.36948 0.37244 0.38275 0.38386 0.39452 Eigenvalues --- 0.39825 0.40126 0.40596 0.41078 0.41722 Eigenvalues --- 0.43130 0.43318 0.43917 0.44513 0.44737 Eigenvalues --- 0.48394 0.48539 0.48775 0.49382 0.50007 Eigenvalues --- 0.50198 0.50526 0.50969 0.51350 0.51808 Eigenvalues --- 0.51970 0.52543 0.53080 0.53355 0.54737 Eigenvalues --- 0.55368 0.55794 0.56025 0.56531 0.57388 Eigenvalues --- 0.58693 0.60845 0.61079 0.61136 0.61877 Eigenvalues --- 0.62167 0.64363 0.65024 0.71453 0.76673 Eigenvalues --- 0.76810 0.76842 0.78016 0.85207 0.91128 Eigenvalues --- 0.92843 0.94513 0.94847 0.96031 0.99150 Eigenvalues --- 0.99391 0.99606 1.00174 1.00918 1.01211 Eigenvalues --- 1.40531 2.94499 10.168481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.145555 Eigenvector: 1 R1 0.00503 R2 -0.00333 R3 0.00581 R4 0.00824 R5 -0.00049 R6 -0.00175 R7 0.00017 R8 -0.00746 R9 0.00719 R10 -0.00263 R11 -0.00949 R12 0.00301 R13 -0.00290 R14 -0.00220 R15 -0.00254 R16 -0.00120 R17 0.00156 R18 0.00056 R19 0.00051 R20 0.00460 R21 0.00677 R22 0.00712 R23 0.00785 R24 -0.00132 R25 0.00228 R26 0.01501 R27 -0.00072 R28 -0.00253 R29 -0.00324 R30 -0.00083 R31 0.00057 R32 0.00606 R33 0.01050 R34 -0.00402 R35 0.00478 R36 0.00151 R37 0.00093 R38 -0.00198 R39 0.00061 R40 -0.00200 R41 0.00482 R42 0.00471 R43 -0.00116 R44 -0.00074 R45 0.00792 R46 0.00058 R47 -0.01233 R48 -0.00369 R49 0.00408 R50 0.01695 R51 0.01024 R52 0.03698 R53 -0.01384 R54 0.00523 R55 0.00915 R56 -0.01823 R57 0.03044 R58 0.00440 R59 0.02578 R60 0.01460 R61 -0.00223 R62 0.00501 R63 0.00790 R64 -0.00723 R65 0.00238 R66 -0.01312 R67 0.00233 R68 0.00198 R69 -0.00233 R70 0.00481 R71 -0.00195 R72 0.00161 R73 0.00116 R74 0.00322 R75 0.00270 R76 0.00642 R77 -0.00016 R78 -0.00812 R79 -0.01029 R80 0.00881 R81 -0.00685 R82 -0.01720 A1 0.00002 A2 0.00145 A3 -0.00076 A4 0.01486 A5 -0.02094 A6 0.00664 A7 -0.00865 A8 -0.00045 A9 0.01253 A10 0.01104 A11 0.00111 A12 -0.01207 A13 -0.00036 A14 0.00979 A15 -0.00963 A16 -0.00167 A17 -0.00382 A18 0.00544 A19 0.00205 A20 -0.00825 A21 0.00620 A22 -0.01741 A23 0.01276 A24 0.00450 A25 -0.00561 A26 0.00309 A27 0.00255 A28 -0.00724 A29 0.00717 A30 0.00038 A31 -0.00204 A32 0.00421 A33 0.00251 A34 -0.00283 A35 0.00502 A36 -0.00652 A37 0.00809 A38 0.01363 A39 -0.00885 A40 0.00431 A41 -0.02569 A42 0.01018 A43 -0.01389 A44 -0.02233 A45 0.03941 A46 0.01854 A47 -0.00465 A48 -0.02150 A49 -0.02197 A50 -0.02034 A51 -0.00918 A52 0.00958 A53 0.04350 A54 -0.00229 A55 -0.00249 A56 0.00986 A57 -0.00418 A58 0.02851 A59 -0.02643 A60 -0.00255 A61 -0.00549 A62 -0.02331 A63 0.01031 A64 0.01469 A65 0.00454 A66 0.00015 A67 0.03181 A68 0.01926 A69 0.00025 A70 -0.01525 A71 -0.00920 A72 -0.02742 A73 0.00717 A74 0.00393 A75 -0.03222 A76 -0.04742 A77 0.00797 A78 0.05971 A79 0.01716 A80 -0.00518 A81 -0.00027 A82 0.03502 A83 -0.01839 A84 -0.02950 A85 -0.00506 A86 -0.00179 A87 -0.03690 A88 0.01863 A89 0.01742 A90 0.00552 A91 0.00122 A92 -0.02197 A93 0.03232 A94 0.03841 A95 -0.01702 A96 -0.03347 A97 -0.00382 A98 0.00391 A99 -0.00442 A100 -0.00287 A101 0.01191 A102 -0.00645 A103 -0.00948 A104 -0.02106 A105 0.03638 A106 0.00309 A107 0.00455 A108 0.00832 A109 -0.01650 A110 -0.01546 A111 -0.01631 A112 -0.00603 A113 -0.00466 A114 0.00181 A115 0.00815 A116 -0.00910 A117 0.03971 A118 -0.02442 A119 0.00326 A120 -0.05507 A121 0.00780 A122 0.06103 A123 -0.00014 A124 -0.11313 A125 -0.01436 A126 0.00478 A127 0.01074 A128 0.01071 A129 -0.00498 A130 -0.00834 A131 0.01223 A132 0.01216 A133 0.00623 A134 -0.00988 A135 -0.03314 A136 0.01737 A137 -0.00300 A138 0.03897 A139 0.02943 A140 -0.01285 A141 0.02120 A142 -0.07177 D1 -0.02117 D2 0.02966 D3 0.02106 D4 -0.02955 D5 -0.01902 D6 0.04350 D7 0.05143 D8 0.04572 D9 -0.01082 D10 -0.01653 D11 -0.01668 D12 0.00645 D13 0.03150 D14 0.05463 D15 0.01750 D16 0.03521 D17 -0.04275 D18 -0.02504 D19 -0.06056 D20 -0.00329 D21 -0.00515 D22 -0.03356 D23 -0.02686 D24 -0.01672 D25 -0.00322 D26 0.00692 D27 0.00282 D28 -0.01419 D29 -0.03349 D30 -0.00139 D31 -0.01562 D32 0.01647 D33 -0.00095 D34 0.00758 D35 -0.00715 D36 0.00137 D37 -0.01717 D38 -0.01885 D39 -0.01878 D40 -0.01097 D41 -0.01265 D42 -0.01258 D43 0.01878 D44 -0.00764 D45 0.01092 D46 -0.01550 D47 -0.01661 D48 -0.02876 D49 0.00889 D50 -0.00326 D51 0.01512 D52 0.02921 D53 -0.01002 D54 0.00407 D55 -0.00022 D56 -0.00977 D57 0.01202 D58 0.00248 D59 0.01112 D60 0.00904 D61 0.01373 D62 -0.00174 D63 -0.00383 D64 0.00086 D65 -0.03552 D66 0.04301 D67 -0.02613 D68 0.05239 D69 -0.02000 D70 0.00882 D71 -0.01760 D72 0.00151 D73 0.03033 D74 0.00391 D75 0.00451 D76 0.03333 D77 0.00691 D78 0.00028 D79 -0.02365 D80 -0.01139 D81 -0.01760 D82 -0.04152 D83 -0.02926 D84 0.00511 D85 -0.01882 D86 -0.00656 D87 0.05539 D88 0.03963 D89 0.03714 D90 -0.01558 D91 -0.04265 D92 -0.04421 D93 -0.03710 D94 -0.06417 D95 -0.06573 D96 -0.05317 D97 -0.08023 D98 -0.08179 D99 0.06187 D100 0.10034 D101 0.05210 D102 0.07692 D103 0.11539 D104 0.06715 D105 0.08180 D106 0.12027 D107 0.07203 D108 0.20215 D109 0.21131 D110 0.21589 D111 0.03843 D112 0.06169 D113 0.00861 D114 0.00839 D115 0.03165 D116 -0.02143 D117 0.06326 D118 0.08652 D119 0.03344 D120 0.02181 D121 0.02663 D122 -0.00954 D123 0.04498 D124 0.01568 D125 0.04348 D126 0.06315 D127 0.03385 D128 0.06165 D129 0.04566 D130 0.01636 D131 0.04416 D132 -0.04513 D133 -0.01770 D134 -0.03721 D135 -0.09125 D136 -0.08616 D137 -0.04840 D138 -0.07739 D139 -0.07230 D140 -0.03454 D141 -0.09220 D142 -0.08711 D143 -0.04935 D144 0.01238 D145 0.01398 D146 0.03448 D147 -0.11960 D148 -0.13201 D149 -0.11363 D150 -0.16488 D151 -0.17729 D152 -0.15891 D153 -0.12400 D154 -0.13640 D155 -0.11802 D156 -0.05067 D157 -0.01868 D158 -0.05734 D159 0.08953 D160 0.08114 D161 0.06997 D162 0.06158 D163 0.09266 D164 0.08427 D165 0.00347 D166 0.00665 D167 0.02662 D168 -0.04563 D169 -0.06352 D170 -0.00338 D171 -0.02127 D172 -0.02415 D173 -0.04204 D174 -0.01954 D175 -0.02947 D176 -0.04377 D177 0.11000 D178 0.12765 D179 0.08953 D180 0.11959 D181 0.12982 D182 0.14549 D183 -0.01862 D184 -0.02435 D185 -0.02483 D186 0.00824 D187 0.01021 D188 0.00253 D189 0.02099 D190 0.01543 D191 -0.00874 D192 0.08175 D193 0.06717 D194 0.12571 D195 -0.13153 D196 -0.14508 D197 -0.14052 D198 -0.12616 D199 -0.14586 D200 -0.11011 D201 -0.15211 D202 -0.17345 D203 -0.13197 D204 -0.07309 D205 -0.07214 D206 -0.09290 D207 0.03715 D208 0.06311 D209 0.00315 Cosine: 0.934 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.77812 0.22188 Cosine: 0.934 > 0.500 Length: 1.071 GDIIS step was calculated using 2 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.11601263 RMS(Int)= 0.00182855 Iteration 2 RMS(Cart)= 0.00414223 RMS(Int)= 0.00003776 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00003769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05561 0.00012 0.00003 0.00050 0.00053 2.05614 R2 2.04023 0.00007 -0.00003 0.00138 0.00135 2.04158 R3 2.05186 0.00020 0.00002 0.00083 0.00086 2.05272 R4 2.04099 0.00028 0.00009 0.00073 0.00081 2.04180 R5 2.05089 -0.00002 -0.00005 0.00038 0.00033 2.05121 R6 2.08307 0.00010 0.00011 0.00009 0.00020 2.08327 R7 2.09439 -0.00004 -0.00010 0.00007 -0.00003 2.09436 R8 2.07831 -0.00010 -0.00006 0.00066 0.00061 2.07891 R9 2.07644 0.00018 -0.00002 0.00092 0.00090 2.07734 R10 2.06832 -0.00004 0.00012 -0.00049 -0.00037 2.06795 R11 2.07403 -0.00001 0.00006 -0.00015 -0.00009 2.07394 R12 2.07098 -0.00001 0.00001 -0.00027 -0.00025 2.07073 R13 2.07315 -0.00036 0.00008 -0.00223 -0.00215 2.07100 R14 2.06995 -0.00010 0.00005 -0.00032 -0.00027 2.06968 R15 2.07521 -0.00016 0.00021 -0.00133 -0.00112 2.07408 R16 2.06572 -0.00002 0.00001 0.00032 0.00033 2.06605 R17 2.06616 0.00003 0.00005 -0.00050 -0.00045 2.06572 R18 2.06431 0.00003 0.00003 0.00010 0.00014 2.06444 R19 2.06389 0.00014 -0.00003 0.00046 0.00043 2.06432 R20 1.90958 0.00008 -0.00007 0.00069 0.00062 1.91020 R21 1.91760 -0.00040 -0.00034 0.00094 0.00060 1.91820 R22 1.91220 0.00011 -0.00015 0.00096 0.00080 1.91301 R23 1.90991 0.00012 -0.00019 0.00102 0.00082 1.91074 R24 1.85056 0.00017 0.00003 0.00171 0.00174 1.85230 R25 1.84509 0.00002 -0.00001 0.00087 0.00086 1.84594 R26 1.86999 -0.00056 -0.00062 0.00160 0.00098 1.87098 R27 2.53181 -0.00023 -0.00008 -0.00008 -0.00016 2.53165 R28 2.53535 0.00011 -0.00001 0.00041 0.00040 2.53575 R29 2.46962 -0.00019 0.00011 -0.00156 -0.00145 2.46817 R30 2.61529 0.00094 0.00024 0.00063 0.00086 2.61614 R31 2.63375 0.00092 0.00017 -0.00039 -0.00022 2.63353 R32 2.66509 0.00005 0.00004 -0.00055 -0.00051 2.66458 R33 2.61747 0.00036 0.00016 -0.00062 -0.00045 2.61702 R34 2.52358 -0.00012 0.00006 -0.00024 -0.00018 2.52339 R35 2.63259 0.00039 -0.00045 0.00295 0.00249 2.63508 R36 2.54606 -0.00027 -0.00002 -0.00083 -0.00086 2.54520 R37 2.56251 0.00059 -0.00005 0.00212 0.00208 2.56459 R38 2.53080 0.00008 -0.00005 0.00023 0.00018 2.53098 R39 2.85578 0.00013 -0.00005 0.00036 0.00031 2.85609 R40 2.65245 -0.00011 0.00009 -0.00007 0.00003 2.65248 R41 2.55594 0.00030 -0.00000 0.00074 0.00074 2.55668 R42 2.60399 -0.00043 0.00011 -0.00097 -0.00086 2.60313 R43 2.80122 -0.00013 0.00010 -0.00014 -0.00004 2.80118 R44 2.87013 0.00013 -0.00002 0.00060 0.00058 2.87071 R45 2.61818 -0.00031 -0.00066 0.00224 0.00157 2.61975 R46 2.32477 0.00043 0.00010 -0.00019 -0.00010 2.32467 R47 2.93979 0.00061 -0.00018 0.00060 0.00041 2.94020 R48 2.92641 -0.00085 0.00013 -0.00457 -0.00450 2.92191 R49 2.65285 0.00046 0.00022 0.00053 0.00075 2.65359 R50 2.91403 -0.00094 0.00093 -0.00511 -0.00421 2.90982 R51 2.89483 -0.00015 0.00007 -0.00286 -0.00278 2.89205 R52 2.65939 0.00012 0.00009 -0.00045 -0.00036 2.65903 R53 2.90072 -0.00038 -0.00007 -0.00043 -0.00045 2.90027 R54 2.70866 0.00045 -0.00026 0.00356 0.00330 2.71197 R55 2.92634 -0.00035 0.00099 -0.00573 -0.00481 2.92153 R56 2.67125 0.00066 -0.00044 0.00022 -0.00022 2.67103 R57 2.87741 -0.00038 -0.00011 0.00034 0.00023 2.87764 R58 2.70517 0.00080 0.00013 0.00194 0.00205 2.70722 R59 2.88467 -0.00024 -0.00065 -0.00132 -0.00197 2.88271 R60 2.71399 0.00006 -0.00079 -0.00015 -0.00086 2.71313 R61 2.72247 0.00188 -0.00036 0.00384 0.00348 2.72596 R62 2.68724 0.00007 -0.00000 0.00113 0.00117 2.68841 R63 2.78577 0.00052 -0.00101 0.00556 0.00455 2.79031 R64 2.69193 0.00025 0.00034 -0.00053 -0.00017 2.69176 R65 2.73595 -0.00010 0.00016 0.00143 0.00159 2.73754 R66 2.75686 -0.00161 0.00007 -0.00080 -0.00073 2.75613 R67 3.02768 0.00019 -0.00003 -0.00108 -0.00110 3.02658 R68 1.83668 0.00019 -0.00001 0.00059 0.00058 1.83725 R69 3.03366 0.00035 -0.00005 -0.00116 -0.00121 3.03245 R70 1.83652 0.00034 0.00001 0.00090 0.00091 1.83743 R71 3.01325 0.00026 -0.00020 -0.00070 -0.00090 3.01235 R72 1.83671 0.00008 -0.00000 0.00051 0.00051 1.83722 R73 3.03754 0.00042 -0.00020 -0.00000 -0.00020 3.03734 R74 1.83545 0.00032 0.00000 0.00100 0.00100 1.83646 R75 2.81146 0.00013 0.00002 0.00074 0.00076 2.81222 R76 2.78911 0.00007 0.00013 -0.00093 -0.00080 2.78831 R77 2.79139 0.00020 -0.00007 0.00095 0.00088 2.79228 R78 3.02312 0.00093 -0.00009 0.00141 0.00132 3.02444 R79 3.02540 -0.00118 -0.00080 0.00303 0.00223 3.02763 R80 3.01358 -0.00197 -0.00008 -0.00088 -0.00096 3.01262 R81 3.07702 0.00140 -0.00008 0.00447 0.00439 3.08141 R82 3.09890 -0.00189 0.00026 -0.00025 0.00001 3.09891 A1 2.02064 -0.00015 0.00004 -0.00054 -0.00051 2.02013 A2 2.01207 -0.00016 0.00001 -0.00069 -0.00069 2.01138 A3 2.25034 0.00031 -0.00004 0.00134 0.00129 2.25163 A4 2.15723 0.00002 0.00072 -0.00132 -0.00061 2.15663 A5 2.14471 -0.00077 -0.00074 0.00204 0.00130 2.14601 A6 1.98120 0.00075 0.00001 -0.00063 -0.00065 1.98055 A7 2.03520 0.00002 -0.00042 0.00282 0.00238 2.03759 A8 1.93304 0.00031 0.00029 -0.00073 -0.00043 1.93261 A9 2.31266 -0.00032 0.00025 -0.00190 -0.00164 2.31102 A10 2.21102 -0.00024 0.00026 -0.00209 -0.00183 2.20919 A11 1.83640 -0.00009 -0.00020 -0.00006 -0.00028 1.83612 A12 2.23576 0.00033 -0.00006 0.00215 0.00211 2.23787 A13 2.06158 -0.00002 0.00034 -0.00090 -0.00057 2.06101 A14 2.13685 0.00025 -0.00008 0.00068 0.00060 2.13746 A15 2.08467 -0.00024 -0.00025 0.00021 -0.00004 2.08463 A16 2.06313 -0.00001 0.00003 -0.00052 -0.00050 2.06263 A17 2.06552 -0.00003 -0.00005 0.00000 -0.00005 2.06548 A18 2.15448 0.00004 0.00001 0.00056 0.00057 2.15506 A19 2.14591 0.00006 -0.00013 0.00092 0.00078 2.14669 A20 2.00051 -0.00014 0.00006 -0.00101 -0.00096 1.99955 A21 2.13676 0.00008 0.00006 0.00010 0.00018 2.13694 A22 2.07484 0.00000 -0.00004 0.00004 -0.00001 2.07483 A23 2.03983 -0.00006 0.00014 -0.00023 -0.00010 2.03974 A24 2.16849 0.00006 -0.00010 0.00017 0.00008 2.16857 A25 2.02959 -0.00033 -0.00001 -0.00211 -0.00212 2.02746 A26 2.12060 0.00004 0.00014 0.00042 0.00056 2.12116 A27 2.13299 0.00029 -0.00013 0.00170 0.00157 2.13456 A28 2.01482 -0.00003 -0.00002 0.00020 0.00018 2.01500 A29 2.16120 0.00008 0.00005 0.00049 0.00054 2.16174 A30 2.10658 -0.00005 -0.00000 -0.00079 -0.00080 2.10578 A31 1.83097 -0.00010 0.00003 -0.00123 -0.00120 1.82977 A32 1.92282 0.00004 -0.00016 0.00017 0.00001 1.92283 A33 1.92824 0.00006 0.00002 -0.00030 -0.00028 1.92797 A34 1.91988 0.00016 -0.00002 0.00189 0.00187 1.92176 A35 1.94177 0.00006 -0.00001 0.00071 0.00070 1.94246 A36 1.91865 -0.00020 0.00013 -0.00120 -0.00107 1.91757 A37 1.92001 -0.00064 0.00033 0.00345 0.00385 1.92386 A38 1.95097 0.00016 0.00021 -0.00224 -0.00197 1.94900 A39 1.93835 0.00007 -0.00013 0.00478 0.00460 1.94294 A40 1.77769 -0.00003 -0.00031 -0.00005 -0.00059 1.77710 A41 1.97720 0.00034 -0.00016 -0.00254 -0.00265 1.97455 A42 1.89428 0.00011 0.00006 -0.00412 -0.00398 1.89030 A43 1.89009 0.00088 0.00065 0.00142 0.00207 1.89216 A44 1.90344 0.00019 -0.00003 0.00846 0.00841 1.91185 A45 1.87620 0.00009 0.00098 0.00316 0.00414 1.88034 A46 1.75991 -0.00024 0.00159 -0.01239 -0.01081 1.74910 A47 2.02845 -0.00074 -0.00239 0.00385 0.00141 2.02986 A48 2.00017 -0.00009 -0.00069 -0.00429 -0.00498 1.99519 A49 1.91671 -0.00075 -0.00017 0.00211 0.00195 1.91866 A50 1.93751 -0.00051 -0.00083 0.00151 0.00072 1.93823 A51 1.89865 0.00033 0.00016 -0.00156 -0.00143 1.89722 A52 1.80772 0.00048 -0.00035 -0.00517 -0.00563 1.80209 A53 2.01108 0.00004 0.00070 0.00149 0.00225 2.01333 A54 1.89081 0.00039 0.00041 0.00162 0.00207 1.89288 A55 1.95920 -0.00001 -0.00139 0.00423 0.00284 1.96205 A56 1.95662 0.00006 -0.00099 0.00248 0.00157 1.95820 A57 1.94924 0.00047 -0.00006 0.00422 0.00411 1.95335 A58 1.76540 0.00028 0.00212 -0.00840 -0.00646 1.75894 A59 1.94728 -0.00124 0.00003 -0.00802 -0.00786 1.93942 A60 1.87693 0.00042 0.00052 0.00433 0.00483 1.88176 A61 1.88405 -0.00045 0.00007 0.00378 0.00389 1.88794 A62 1.92436 0.00097 0.00017 -0.00744 -0.00732 1.91705 A63 1.91007 0.00120 0.00036 -0.00255 -0.00216 1.90791 A64 1.97808 0.00163 -0.00041 0.00665 0.00630 1.98438 A65 1.88170 0.00019 0.00013 -0.00326 -0.00331 1.87839 A66 1.88450 -0.00351 -0.00029 0.00261 0.00239 1.88689 A67 1.90649 -0.00004 -0.00004 -0.00653 -0.00658 1.89991 A68 1.90221 -0.00107 0.00096 -0.00882 -0.00783 1.89438 A69 1.91352 -0.00063 0.00112 -0.01303 -0.01188 1.90164 A70 1.99543 -0.00067 -0.00120 0.00044 -0.00096 1.99447 A71 1.80772 0.00034 -0.00010 0.00563 0.00543 1.81316 A72 1.93599 0.00213 -0.00072 0.02208 0.02136 1.95735 A73 1.92319 0.00026 -0.00013 0.00186 0.00172 1.92491 A74 1.86765 0.00132 -0.00013 0.00014 0.00000 1.86766 A75 1.94839 -0.00053 0.00033 -0.00348 -0.00316 1.94523 A76 2.01264 -0.00157 0.00030 -0.00364 -0.00331 2.00933 A77 1.82038 0.00002 -0.00068 0.00152 0.00080 1.82118 A78 1.89285 0.00042 0.00034 0.00344 0.00381 1.89666 A79 1.90710 0.00072 -0.00138 0.01270 0.01136 1.91846 A80 1.91665 -0.00018 0.00058 -0.00637 -0.00578 1.91086 A81 1.90641 -0.00072 0.00003 -0.00721 -0.00719 1.89922 A82 1.96491 -0.00073 0.00110 -0.00874 -0.00764 1.95727 A83 1.86458 0.00012 0.00103 -0.00214 -0.00123 1.86336 A84 1.90289 0.00077 -0.00136 0.01179 0.01054 1.91343 A85 1.90966 -0.00034 -0.00018 0.00257 0.00238 1.91204 A86 1.93379 0.00407 0.00048 -0.00058 -0.00010 1.93369 A87 1.85091 0.00062 0.00066 0.00211 0.00277 1.85369 A88 1.93665 -0.00240 -0.00074 0.00584 0.00509 1.94173 A89 1.91577 0.00117 0.00035 -0.00542 -0.00506 1.91072 A90 1.91515 -0.00297 -0.00052 -0.00480 -0.00531 1.90984 A91 1.91989 -0.00086 -0.00049 0.00247 0.00196 1.92185 A92 1.92282 0.00451 -0.00046 0.01404 0.01359 1.93641 A93 1.86583 0.00321 0.00034 0.00185 0.00226 1.86809 A94 1.93507 -0.00037 -0.00045 -0.00214 -0.00265 1.93242 A95 1.89689 0.00242 -0.00058 0.00311 0.00244 1.89933 A96 1.92192 -0.00886 0.00168 -0.01941 -0.01774 1.90418 A97 1.93859 -0.00003 -0.00001 0.00010 0.00008 1.93867 A98 2.06819 -0.00003 -0.00005 -0.00076 -0.00082 2.06738 A99 1.82909 -0.00048 -0.00032 0.00194 0.00163 1.83072 A100 1.84446 -0.00049 0.00024 -0.00070 -0.00044 1.84402 A101 2.20913 -0.00171 0.00105 0.00008 0.00120 2.21033 A102 2.17433 0.00226 0.00133 -0.00332 -0.00192 2.17241 A103 2.04640 -0.00000 0.00005 -0.00002 0.00001 2.04641 A104 2.13161 -0.00017 -0.00111 0.00296 0.00179 2.13341 A105 2.05444 0.00023 0.00049 0.00282 0.00326 2.05770 A106 2.05157 -0.00027 0.00063 -0.00237 -0.00174 2.04983 A107 2.03220 0.00006 0.00084 -0.00252 -0.00167 2.03053 A108 2.07616 0.00050 0.00001 0.00267 0.00269 2.07884 A109 2.01470 0.00009 0.00180 0.00042 0.00225 2.01695 A110 1.99057 0.00016 0.00163 0.00016 0.00182 1.99238 A111 2.08753 0.00024 0.00179 0.00190 0.00372 2.09125 A112 1.95042 -0.00002 0.00005 0.00029 0.00033 1.95075 A113 1.95041 0.00006 -0.00019 0.00185 0.00165 1.95206 A114 1.99265 -0.00015 0.00018 -0.00076 -0.00058 1.99207 A115 1.91110 -0.00002 0.00012 0.00001 0.00013 1.91123 A116 1.93786 0.00005 -0.00094 0.00315 0.00197 1.93983 A117 1.91986 -0.00068 -0.00092 -0.00586 -0.00682 1.91304 A118 1.85532 -0.00009 -0.00010 0.00527 0.00517 1.86049 A119 1.89586 -0.00010 -0.00056 0.00421 0.00365 1.89951 A120 1.88856 0.00195 -0.00036 -0.00083 -0.00119 1.88737 A121 2.12107 -0.00027 0.00073 0.00584 0.00657 2.12765 A122 2.12288 -0.00369 -0.00224 0.01895 0.01671 2.13959 A123 2.12007 -0.00003 -0.00155 0.02087 0.01931 2.13938 A124 2.19267 -0.01594 0.00259 0.00507 0.00766 2.20033 A125 1.79901 -0.00021 -0.00030 -0.00028 -0.00058 1.79842 A126 2.01996 0.00015 0.00021 -0.00086 -0.00065 2.01930 A127 1.78140 0.00034 -0.00011 0.00244 0.00232 1.78372 A128 2.02169 0.00007 -0.00013 -0.00081 -0.00095 2.02074 A129 1.78976 0.00007 0.00013 0.00005 0.00018 1.78994 A130 2.01736 -0.00039 0.00016 -0.00014 0.00002 2.01738 A131 1.99826 0.00032 0.00020 -0.00143 -0.00122 1.99704 A132 1.81960 -0.00088 -0.00057 0.00015 -0.00042 1.81919 A133 1.77477 0.00039 0.00163 -0.00778 -0.00615 1.76862 A134 2.05218 -0.00244 -0.00067 0.00269 0.00202 2.05420 A135 1.99553 -0.00384 -0.00092 0.00488 0.00395 1.99948 A136 1.78955 0.00755 0.00066 -0.00000 0.00065 1.79020 A137 2.02455 -0.00014 0.00032 0.00274 0.00305 2.02760 A138 1.82579 0.00428 -0.00068 -0.00302 -0.00369 1.82210 A139 1.70241 0.00517 0.00019 0.00409 0.00427 1.70669 A140 2.05561 0.00003 -0.00034 0.00104 0.00070 2.05631 A141 2.01668 0.00115 -0.00084 0.00114 0.00029 2.01698 A142 1.79108 -0.01040 0.00155 -0.00660 -0.00505 1.78603 D1 3.13339 -0.00010 0.00033 -0.00087 -0.00054 3.13285 D2 -0.02641 0.00020 0.00071 0.00679 0.00750 -0.01891 D3 -3.13687 0.00009 -0.00019 0.00324 0.00305 -3.13382 D4 0.02285 -0.00020 -0.00057 -0.00439 -0.00496 0.01790 D5 -3.10776 -0.00036 0.00024 -0.00703 -0.00678 -3.11455 D6 0.02387 0.00008 -0.00029 0.00308 0.00279 0.02666 D7 3.09765 0.00042 0.00029 0.00501 0.00531 3.10296 D8 0.29741 -0.00029 -0.00821 0.01744 0.00923 0.30664 D9 -0.03406 -0.00001 0.00080 -0.00499 -0.00419 -0.03825 D10 -2.83431 -0.00073 -0.00771 0.00744 -0.00027 -2.83457 D11 0.05150 -0.00031 -0.00150 -0.00727 -0.00878 0.04272 D12 -3.09383 -0.00009 -0.00098 -0.00566 -0.00665 -3.10048 D13 3.12962 -0.00011 0.00031 -0.00466 -0.00435 3.12527 D14 -0.01571 0.00011 0.00083 -0.00306 -0.00222 -0.01794 D15 -0.05220 0.00028 0.00156 0.00946 0.01102 -0.04119 D16 3.10296 0.00030 0.00156 0.01019 0.01176 3.11472 D17 -3.11325 -0.00000 -0.00073 0.00603 0.00530 -3.10796 D18 0.04191 0.00002 -0.00072 0.00676 0.00604 0.04795 D19 -0.00432 -0.00011 -0.00036 0.00010 -0.00026 -0.00458 D20 3.06027 0.00015 0.00181 0.00351 0.00531 3.06558 D21 -0.01327 0.00008 0.00039 -0.00045 -0.00007 -0.01334 D22 3.13291 -0.00019 -0.00026 -0.00242 -0.00267 3.13023 D23 0.02834 -0.00008 -0.00095 0.00461 0.00366 0.03200 D24 2.83730 -0.00036 0.00729 -0.00667 0.00062 2.83793 D25 -3.11707 0.00014 -0.00041 0.00624 0.00583 -3.11124 D26 -0.30810 -0.00014 0.00782 -0.00504 0.00279 -0.30531 D27 0.02002 -0.00005 -0.00065 -0.00450 -0.00514 0.01488 D28 -3.13472 -0.00007 -0.00066 -0.00521 -0.00585 -3.14058 D29 -2.95608 0.00004 -0.00002 0.00874 0.00872 -2.94735 D30 -0.33944 0.00050 0.00310 0.00365 0.00676 -0.33269 D31 0.19926 0.00006 -0.00001 0.00949 0.00948 0.20874 D32 2.81589 0.00053 0.00311 0.00440 0.00751 2.82340 D33 0.00140 0.00002 -0.00015 0.00103 0.00088 0.00228 D34 -3.13883 -0.00001 0.00100 -0.00520 -0.00419 3.14017 D35 3.13188 0.00004 -0.00057 0.00532 0.00476 3.13664 D36 -0.00835 0.00001 0.00059 -0.00091 -0.00032 -0.00866 D37 -0.87304 -0.00004 -0.00208 0.00471 0.00264 -0.87040 D38 1.13711 -0.00005 -0.00215 0.00442 0.00227 1.13938 D39 -3.00205 0.00000 -0.00209 0.00576 0.00368 -2.99837 D40 2.27969 -0.00006 -0.00166 0.00042 -0.00125 2.27844 D41 -1.99336 -0.00007 -0.00173 0.00012 -0.00161 -1.99497 D42 0.15067 -0.00002 -0.00167 0.00147 -0.00020 0.15047 D43 2.99078 -0.00002 0.00157 -0.00404 -0.00247 2.98832 D44 0.19394 -0.00026 0.00328 -0.02344 -0.02014 0.17380 D45 -0.15207 0.00000 0.00051 0.00171 0.00221 -0.14986 D46 -2.94891 -0.00023 0.00221 -0.01769 -0.01546 -2.96437 D47 -0.00744 -0.00003 -0.00052 0.00185 0.00133 -0.00611 D48 3.13683 -0.00007 -0.00083 0.00060 -0.00022 3.13660 D49 3.14148 0.00010 -0.00071 0.00601 0.00529 -3.13641 D50 0.00256 0.00005 -0.00102 0.00475 0.00374 0.00630 D51 -2.97903 0.00008 -0.00048 0.00034 -0.00013 -2.97916 D52 -0.16662 0.00023 -0.00243 0.01893 0.01650 -0.15013 D53 0.15536 -0.00004 -0.00029 -0.00373 -0.00402 0.15135 D54 2.96777 0.00010 -0.00224 0.01485 0.01261 2.98039 D55 -3.10143 -0.00016 -0.00130 -0.00983 -0.01113 -3.11256 D56 0.07680 -0.00018 -0.00198 -0.00690 -0.00887 0.06793 D57 0.03747 -0.00012 -0.00100 -0.00856 -0.00956 0.02791 D58 -3.06749 -0.00013 -0.00167 -0.00564 -0.00731 -3.07480 D59 -2.27287 0.00003 0.00195 -0.00250 -0.00055 -2.27341 D60 1.98400 0.00009 0.00191 -0.00123 0.00068 1.98469 D61 -0.14708 -0.00001 0.00185 -0.00327 -0.00143 -0.14850 D62 0.87156 -0.00001 0.00163 -0.00382 -0.00219 0.86937 D63 -1.15475 0.00005 0.00159 -0.00255 -0.00096 -1.15572 D64 2.99735 -0.00006 0.00153 -0.00460 -0.00307 2.99428 D65 2.94272 0.00028 0.00186 0.00436 0.00621 2.94893 D66 0.45371 -0.00051 -0.00695 0.00052 -0.00642 0.44729 D67 -0.23427 0.00030 0.00252 0.00156 0.00407 -0.23020 D68 -2.72328 -0.00048 -0.00629 -0.00228 -0.00856 -2.73184 D69 -0.49503 0.00015 -0.00213 -0.02438 -0.02651 -0.52154 D70 -2.56547 0.00084 -0.00089 -0.02434 -0.02521 -2.59067 D71 1.65594 0.00002 -0.00153 -0.02367 -0.02518 1.63076 D72 1.57637 0.00003 -0.00191 -0.02547 -0.02741 1.54896 D73 -0.49406 0.00072 -0.00067 -0.02543 -0.02611 -0.52017 D74 -2.55585 -0.00010 -0.00131 -0.02476 -0.02608 -2.58192 D75 -2.67604 0.00030 -0.00209 -0.03149 -0.03361 -2.70965 D76 1.53672 0.00099 -0.00086 -0.03144 -0.03231 1.50441 D77 -0.52507 0.00017 -0.00149 -0.03078 -0.03228 -0.55734 D78 -1.93806 0.00022 -0.00128 0.04014 0.03882 -1.89924 D79 0.19857 0.00220 -0.00128 0.03776 0.03646 0.23503 D80 2.28332 -0.00106 -0.00181 0.04289 0.04106 2.32438 D81 2.29591 0.00091 -0.00158 0.03715 0.03555 2.33145 D82 -1.85065 0.00290 -0.00158 0.03476 0.03319 -1.81746 D83 0.23410 -0.00036 -0.00211 0.03989 0.03779 0.27189 D84 0.20567 0.00049 -0.00127 0.04186 0.04057 0.24625 D85 2.34230 0.00247 -0.00127 0.03947 0.03822 2.38052 D86 -1.85614 -0.00078 -0.00180 0.04460 0.04282 -1.81332 D87 -0.82467 0.00008 0.00245 -0.04174 -0.03930 -0.86396 D88 1.34641 -0.00045 0.00266 -0.03534 -0.03259 1.31383 D89 -2.97601 -0.00024 0.00223 -0.03925 -0.03711 -3.01312 D90 0.75037 -0.00011 -0.01288 0.03995 0.02705 0.77742 D91 -1.33836 -0.00034 -0.01231 0.03998 0.02767 -1.31069 D92 2.95352 -0.00048 -0.01403 0.04255 0.02852 2.98204 D93 2.74740 0.00031 -0.01195 0.04431 0.03228 2.77968 D94 0.65867 0.00008 -0.01138 0.04434 0.03290 0.69157 D95 -1.33263 -0.00006 -0.01310 0.04690 0.03375 -1.29888 D96 -1.36242 -0.00040 -0.01303 0.03209 0.01905 -1.34338 D97 2.83203 -0.00063 -0.01246 0.03213 0.01967 2.85169 D98 0.84072 -0.00077 -0.01417 0.03469 0.02052 0.86124 D99 -2.97121 0.00004 0.00365 -0.02842 -0.02478 -2.99599 D100 -0.83477 -0.00186 0.00403 -0.04454 -0.04051 -0.87528 D101 1.27398 0.00061 0.00243 -0.01341 -0.01098 1.26299 D102 1.32501 -0.00090 0.00219 -0.02734 -0.02507 1.29994 D103 -2.82173 -0.00280 0.00257 -0.04346 -0.04080 -2.86254 D104 -0.71299 -0.00033 0.00097 -0.01233 -0.01128 -0.72427 D105 -0.86748 0.00023 0.00442 -0.02100 -0.01660 -0.88409 D106 1.26896 -0.00167 0.00480 -0.03712 -0.03233 1.23662 D107 -2.90548 0.00080 0.00320 -0.00599 -0.00281 -2.90829 D108 2.54236 -0.00012 -0.00552 0.01609 0.01056 2.55293 D109 -1.62064 0.00059 -0.00553 0.02296 0.01743 -1.60321 D110 0.42364 -0.00037 -0.00574 0.00577 0.00004 0.42369 D111 2.72913 0.00030 0.00420 0.00401 0.00823 2.73736 D112 0.61296 -0.00051 0.00425 0.00500 0.00926 0.62223 D113 -1.46067 -0.00018 0.00413 0.00172 0.00583 -1.45484 D114 -1.49805 -0.00055 0.00341 0.00430 0.00769 -1.49036 D115 2.66896 -0.00137 0.00346 0.00529 0.00873 2.67769 D116 0.59533 -0.00103 0.00334 0.00201 0.00530 0.60063 D117 0.64546 -0.00004 0.00423 0.00401 0.00825 0.65371 D118 -1.47071 -0.00086 0.00429 0.00500 0.00928 -1.46143 D119 2.73884 -0.00052 0.00417 0.00172 0.00585 2.74469 D120 1.09621 0.00110 0.00315 0.04659 0.04974 1.14595 D121 -1.06431 0.00180 0.00274 0.04396 0.04666 -1.01765 D122 -3.07901 0.00091 0.00249 0.04846 0.05099 -3.02802 D123 1.73861 0.00022 0.01906 -0.06471 -0.04564 1.69297 D124 -0.39588 0.00042 0.01857 -0.05972 -0.04113 -0.43701 D125 -2.48417 -0.00019 0.01894 -0.06772 -0.04883 -2.53301 D126 -2.45400 0.00039 0.01821 -0.06348 -0.04533 -2.49933 D127 1.69470 0.00060 0.01771 -0.05849 -0.04082 1.65387 D128 -0.39360 -0.00001 0.01808 -0.06649 -0.04853 -0.44213 D129 -0.41050 -0.00070 0.01942 -0.07461 -0.05521 -0.46572 D130 -2.54499 -0.00050 0.01893 -0.06961 -0.05070 -2.59570 D131 1.64990 -0.00110 0.01929 -0.07761 -0.05841 1.59149 D132 1.19564 0.00015 0.01052 0.02989 0.04038 1.23602 D133 -1.01296 0.00077 0.01239 0.02725 0.03957 -0.97340 D134 -2.93391 0.00082 0.00960 0.03867 0.04837 -2.88554 D135 0.97293 0.00099 0.00273 -0.00376 -0.00105 0.97188 D136 3.09797 0.00171 0.00232 0.00309 0.00541 3.10338 D137 -1.06508 -0.00038 0.00194 -0.00309 -0.00116 -1.06625 D138 -1.14115 -0.00026 0.00280 -0.00783 -0.00508 -1.14623 D139 0.98388 0.00046 0.00239 -0.00097 0.00138 0.98526 D140 3.10402 -0.00163 0.00202 -0.00716 -0.00520 3.09882 D141 3.05890 0.00088 0.00308 -0.00961 -0.00646 3.05243 D142 -1.09926 0.00160 0.00268 -0.00275 0.00000 -1.09925 D143 1.02088 -0.00049 0.00230 -0.00893 -0.00658 1.01430 D144 -1.90082 -0.00061 0.00406 -0.04231 -0.03823 -1.93905 D145 0.14419 -0.00039 0.00441 -0.04103 -0.03661 0.10757 D146 2.28738 -0.00039 0.00382 -0.03340 -0.02957 2.25781 D147 -2.30468 -0.00006 -0.00802 -0.03985 -0.04782 -2.35250 D148 1.84906 -0.00179 -0.00679 -0.05107 -0.05782 1.79124 D149 -0.25087 0.00123 -0.00687 -0.04085 -0.04774 -0.29861 D150 1.83973 0.00127 -0.00785 -0.02500 -0.03280 1.80693 D151 -0.28971 -0.00045 -0.00662 -0.03622 -0.04280 -0.33251 D152 -2.38964 0.00257 -0.00670 -0.02600 -0.03272 -2.42237 D153 -0.19632 -0.00021 -0.00645 -0.04788 -0.05436 -0.25068 D154 -2.32576 -0.00193 -0.00522 -0.05911 -0.06436 -2.39012 D155 1.85749 0.00109 -0.00530 -0.04889 -0.05428 1.80321 D156 -1.54526 0.00042 0.01059 -0.02086 -0.01024 -1.55551 D157 0.48779 0.00027 0.01099 -0.03129 -0.02032 0.46748 D158 2.63626 0.00081 0.00912 -0.01545 -0.00619 2.63007 D159 -3.01215 0.00010 -0.00381 0.00341 -0.00041 -3.01256 D160 0.53165 -0.00003 -0.01365 0.01741 0.00377 0.53542 D161 -0.86618 0.00039 -0.00387 0.00347 -0.00040 -0.86658 D162 2.67762 0.00026 -0.01371 0.01747 0.00378 2.68140 D163 1.16678 -0.00025 -0.00431 0.00557 0.00124 1.16803 D164 -1.57259 -0.00038 -0.01415 0.01957 0.00542 -1.56717 D165 1.60895 0.00097 -0.00515 0.02465 0.01951 1.62846 D166 -0.46738 0.00092 -0.00476 0.02331 0.01859 -0.44879 D167 -2.62084 0.00253 -0.00491 0.02493 0.02003 -2.60081 D168 1.83314 -0.00011 -0.01031 0.03100 0.02068 1.85382 D169 -0.96219 -0.00030 -0.00851 0.01205 0.00350 -0.95869 D170 -2.32094 0.00019 -0.01092 0.03673 0.02589 -2.29506 D171 1.16690 -0.00000 -0.00912 0.01778 0.00871 1.17562 D172 -0.25500 0.00040 -0.00987 0.03644 0.02655 -0.22845 D173 -3.05034 0.00021 -0.00807 0.01749 0.00937 -3.04096 D174 2.00626 0.00033 -0.01946 0.07271 0.05316 2.05942 D175 -0.05460 -0.00021 -0.01841 0.06267 0.04421 -0.01039 D176 -2.18245 0.00015 -0.01956 0.06772 0.04810 -2.13435 D177 2.41951 0.00468 -0.01104 0.03625 0.02521 2.44472 D178 0.35837 0.00413 -0.01138 0.03484 0.02347 0.38184 D179 -1.77424 0.00828 -0.01036 0.03421 0.02384 -1.75041 D180 -1.98387 -0.00330 0.00204 -0.03062 -0.02857 -2.01244 D181 0.08775 -0.00126 0.00134 -0.02502 -0.02369 0.06405 D182 2.21056 -0.00569 0.00145 -0.03776 -0.03631 2.17424 D183 2.91068 -0.00028 0.00152 -0.01324 -0.01172 2.89897 D184 0.68562 -0.00030 0.00179 -0.01140 -0.00960 0.67602 D185 -1.52032 -0.00016 0.00154 -0.01253 -0.01099 -1.53130 D186 -1.62455 0.00003 -0.00217 0.00289 0.00072 -1.62383 D187 0.59942 0.00010 -0.00223 0.00102 -0.00121 0.59821 D188 2.81284 -0.00030 -0.00200 0.00036 -0.00164 2.81120 D189 3.13903 0.00010 0.00027 -0.00522 -0.00495 3.13408 D190 0.87283 0.00377 0.00145 -0.00785 -0.00639 0.86643 D191 -0.98302 -0.00419 0.00037 -0.00535 -0.00498 -0.98799 D192 0.18717 -0.00064 -0.00368 -0.01394 -0.01763 0.16954 D193 -2.10840 -0.00434 -0.00286 -0.01484 -0.01770 -2.12610 D194 2.33861 0.00416 -0.00441 -0.00851 -0.01291 2.32570 D195 -3.05203 0.00026 -0.00533 0.02458 0.01925 -3.03278 D196 -1.19267 0.00016 -0.00565 0.02501 0.01937 -1.17331 D197 1.02352 0.00006 -0.00561 0.02392 0.01831 1.04183 D198 2.39103 0.00039 0.01870 -0.05555 -0.03685 2.35418 D199 0.15747 0.00250 0.01939 -0.05572 -0.03633 0.12114 D200 -2.04735 0.00300 0.02050 -0.06387 -0.04338 -2.09074 D201 2.28621 0.00367 0.00645 0.01557 0.02202 2.30823 D202 0.00876 -0.00008 0.00691 0.01372 0.02063 0.02939 D203 -2.22753 0.00717 0.00695 0.01705 0.02401 -2.20352 D204 -2.51732 0.00183 0.01144 -0.03948 -0.02804 -2.54536 D205 -0.35434 0.00037 0.01230 -0.04386 -0.03157 -0.38591 D206 1.88661 0.00049 0.01136 -0.03731 -0.02594 1.86067 D207 3.13610 -0.00297 -0.01289 0.05024 0.03734 -3.10974 D208 -0.98989 0.00083 -0.01278 0.05679 0.04401 -0.94588 D209 1.27068 -0.00672 -0.01255 0.05363 0.04108 1.31176 Item Value Threshold Converged? Maximum Force 0.015942 0.002500 NO RMS Force 0.001657 0.001667 YES Maximum Displacement 0.574757 0.010000 NO RMS Displacement 0.117610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.779714 -3.691278 4.779959 2 1 0 1.317119 -0.963934 -0.871325 3 1 0 -8.097023 1.529734 -1.724184 4 1 0 -5.932914 1.863440 -0.644828 5 1 0 -5.452011 -2.233240 0.032179 6 1 0 -9.115848 -0.775168 -1.332255 7 1 0 -8.143453 -0.885984 -2.785379 8 1 0 5.045001 0.978540 -1.789257 9 1 0 -2.994581 0.568007 -1.869251 10 1 0 3.428082 -0.733750 -1.526672 11 1 0 -3.330704 -1.551977 -0.721635 12 1 0 5.135212 1.725484 0.951718 13 1 0 -1.965164 1.578702 0.826398 14 1 0 4.510970 -1.440530 1.244690 15 1 0 -4.516925 -0.277604 1.462853 16 1 0 4.095031 3.176860 -0.763460 17 1 0 2.749265 2.019675 -0.963491 18 1 0 -3.448690 3.452443 -0.914414 19 1 0 -1.895247 2.898755 -1.612838 20 1 0 -1.585215 -3.717410 3.817094 21 1 0 -1.796233 -2.898222 2.306322 22 1 0 -8.977027 -4.498005 -1.673845 23 1 0 -9.145785 -2.928410 -2.335954 24 1 0 6.891387 -0.129374 -1.164973 25 1 0 -0.498785 0.656423 -0.621486 26 1 0 -1.356903 -1.281019 0.644297 27 6 0 2.218284 -3.344703 3.914766 28 6 0 1.355462 -1.494070 0.069236 29 6 0 0.785457 -2.562750 1.826085 30 6 0 2.158172 -2.353928 1.945165 31 6 0 0.142661 -3.191397 2.912277 32 6 0 -7.513786 0.665033 -1.420757 33 6 0 -6.329541 0.875934 -0.831766 34 6 0 -6.031145 -1.447374 -0.442408 35 6 0 -7.213903 -1.764046 -1.017940 36 6 0 -7.612374 -3.190227 -0.950888 37 6 0 -8.076105 -0.711164 -1.693040 38 6 0 5.097319 0.481879 -0.809034 39 6 0 -2.414990 0.442143 -0.943700 40 6 0 4.263063 -0.831327 -0.826101 41 6 0 -3.064365 -0.679200 -0.111887 42 6 0 4.375525 1.301459 0.285525 43 6 0 -2.657005 1.639190 -0.021393 44 6 0 3.759545 -0.947073 0.619081 45 6 0 -4.310957 0.052475 0.436569 46 6 0 3.492229 2.413114 -0.264819 47 6 0 -2.480509 2.996141 -0.695612 48 7 0 2.934728 -2.729582 2.964444 49 7 0 0.898789 -3.585346 3.954923 50 7 0 0.307704 -2.020054 0.644946 51 7 0 2.527803 -1.680022 0.781704 52 7 0 -5.504173 -0.175252 -0.402858 53 7 0 -1.194293 -3.423613 2.932419 54 7 0 -8.809017 -3.504500 -1.576303 55 8 0 6.280362 -3.701497 -2.467782 56 8 0 4.614608 -2.212723 -3.611880 57 8 0 1.323147 2.642246 2.813869 58 8 0 -0.679472 6.171470 0.255491 59 8 0 -6.970936 -4.053736 -0.354058 60 8 0 6.864391 -1.168420 -2.766416 61 8 0 0.622376 1.656927 0.533258 62 8 0 0.091479 4.438263 -1.551010 63 8 0 3.545726 0.399039 1.026746 64 8 0 -3.996900 1.441719 0.455056 65 8 0 6.428208 0.284799 -0.406876 66 8 0 -1.068247 0.251209 -1.303917 67 8 0 -2.251300 -1.032874 0.988877 68 8 0 4.997213 -2.021664 -1.148076 69 8 0 2.819222 3.080660 0.830634 70 8 0 -1.780982 3.894556 0.215807 71 8 0 0.579324 4.222898 1.033439 72 15 0 5.795897 -2.176057 -2.526392 73 15 0 1.297504 2.771584 1.225265 74 15 0 -0.433173 4.645560 -0.185324 75 1 0 7.133940 -3.791442 -2.011109 76 1 0 4.938369 -2.009594 -4.505935 77 1 0 1.774680 3.375470 3.265204 78 1 0 -0.584465 6.752050 -0.518019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679942 0.0325181 0.0269286 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7619.0040656511 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63575837 A.U. after 12 cycles Convg = 0.8525D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007885056 RMS 0.001208924 Step number 48 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.64D-01 RLast= 3.69D-01 DXMaxT set to 4.90D-01 Eigenvalues --- -0.14496 0.00201 0.00322 0.00463 0.00537 Eigenvalues --- 0.00645 0.00660 0.00923 0.01158 0.01347 Eigenvalues --- 0.01416 0.01551 0.01697 0.01835 0.01977 Eigenvalues --- 0.02011 0.02082 0.02146 0.02188 0.02217 Eigenvalues --- 0.02228 0.02281 0.02326 0.02333 0.02434 Eigenvalues --- 0.02452 0.02564 0.02605 0.02711 0.02774 Eigenvalues --- 0.02856 0.02864 0.03020 0.03190 0.03231 Eigenvalues --- 0.03442 0.03634 0.03804 0.03849 0.04008 Eigenvalues --- 0.04150 0.04437 0.04480 0.04490 0.04730 Eigenvalues --- 0.04841 0.04994 0.05021 0.05086 0.05123 Eigenvalues --- 0.05160 0.05241 0.05423 0.05466 0.05492 Eigenvalues --- 0.05521 0.05525 0.05608 0.05648 0.05672 Eigenvalues --- 0.05738 0.05912 0.06001 0.06081 0.06357 Eigenvalues --- 0.06606 0.06717 0.07131 0.07282 0.07646 Eigenvalues --- 0.07808 0.07911 0.08119 0.08416 0.08564 Eigenvalues --- 0.09914 0.10223 0.10692 0.11068 0.11159 Eigenvalues --- 0.11854 0.11971 0.12302 0.13266 0.13688 Eigenvalues --- 0.14134 0.14275 0.14430 0.14545 0.15143 Eigenvalues --- 0.15294 0.15347 0.15579 0.15917 0.15953 Eigenvalues --- 0.15987 0.15996 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16018 0.16029 0.16077 0.16116 Eigenvalues --- 0.16282 0.16440 0.16620 0.16882 0.17151 Eigenvalues --- 0.17969 0.18518 0.18811 0.19179 0.19422 Eigenvalues --- 0.19907 0.20075 0.20456 0.20999 0.21492 Eigenvalues --- 0.21592 0.21831 0.21927 0.22192 0.22524 Eigenvalues --- 0.22845 0.23100 0.23317 0.23437 0.23542 Eigenvalues --- 0.24157 0.24289 0.24459 0.24908 0.24954 Eigenvalues --- 0.25003 0.25006 0.25123 0.25401 0.25579 Eigenvalues --- 0.25895 0.26651 0.27580 0.27954 0.28125 Eigenvalues --- 0.28272 0.28965 0.29400 0.30164 0.33828 Eigenvalues --- 0.33924 0.34066 0.34099 0.34104 0.34220 Eigenvalues --- 0.34244 0.34281 0.34323 0.34347 0.34374 Eigenvalues --- 0.34446 0.34483 0.34543 0.34626 0.36706 Eigenvalues --- 0.36984 0.37285 0.38392 0.38763 0.39549 Eigenvalues --- 0.39812 0.40243 0.40977 0.41501 0.42654 Eigenvalues --- 0.43190 0.43895 0.44484 0.44579 0.47480 Eigenvalues --- 0.48393 0.48542 0.48944 0.49796 0.50004 Eigenvalues --- 0.50502 0.50546 0.51007 0.51362 0.51807 Eigenvalues --- 0.51999 0.52704 0.53085 0.53362 0.54822 Eigenvalues --- 0.55376 0.55844 0.56076 0.56881 0.57658 Eigenvalues --- 0.58694 0.60844 0.61091 0.61167 0.61920 Eigenvalues --- 0.62210 0.64380 0.65402 0.71495 0.76673 Eigenvalues --- 0.76810 0.76846 0.78009 0.84933 0.91359 Eigenvalues --- 0.92898 0.94527 0.94820 0.96768 0.99252 Eigenvalues --- 0.99392 0.99624 1.00253 1.00941 1.01284 Eigenvalues --- 1.43124 2.79234 10.321361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.144963 Eigenvector: 1 R1 0.00530 R2 -0.00267 R3 0.00624 R4 0.00861 R5 -0.00046 R6 -0.00165 R7 0.00018 R8 -0.00767 R9 0.00787 R10 -0.00283 R11 -0.00961 R12 0.00307 R13 -0.00397 R14 -0.00221 R15 -0.00289 R16 -0.00098 R17 0.00134 R18 0.00065 R19 0.00066 R20 0.00481 R21 0.00655 R22 0.00750 R23 0.00824 R24 -0.00089 R25 0.00256 R26 0.01508 R27 -0.00080 R28 -0.00223 R29 -0.00398 R30 -0.00042 R31 0.00079 R32 0.00576 R33 0.01007 R34 -0.00413 R35 0.00601 R36 0.00095 R37 0.00209 R38 -0.00189 R39 0.00077 R40 -0.00176 R41 0.00517 R42 0.00437 R43 -0.00114 R44 -0.00051 R45 0.00833 R46 0.00066 R47 -0.01223 R48 -0.00373 R49 0.00505 R50 0.01393 R51 0.00957 R52 0.03666 R53 -0.01453 R54 0.00642 R55 0.00749 R56 -0.01842 R57 0.03019 R58 0.00500 R59 0.02479 R60 0.01466 R61 -0.00024 R62 0.00572 R63 0.00931 R64 -0.00715 R65 0.00368 R66 -0.01333 R67 0.00246 R68 0.00227 R69 -0.00217 R70 0.00532 R71 -0.00181 R72 0.00188 R73 0.00165 R74 0.00373 R75 0.00300 R76 0.00534 R77 0.00020 R78 -0.00702 R79 -0.00919 R80 0.00886 R81 -0.00445 R82 -0.01685 A1 -0.00038 A2 0.00097 A3 -0.00017 A4 0.01435 A5 -0.02083 A6 0.00650 A7 -0.00761 A8 -0.00061 A9 0.01148 A10 0.01001 A11 0.00099 A12 -0.01096 A13 -0.00071 A14 0.01019 A15 -0.00970 A16 -0.00186 A17 -0.00396 A18 0.00579 A19 0.00226 A20 -0.00867 A21 0.00644 A22 -0.01759 A23 0.01250 A24 0.00484 A25 -0.00668 A26 0.00335 A27 0.00335 A28 -0.00709 A29 0.00732 A30 0.00008 A31 -0.00243 A32 0.00444 A33 0.00254 A34 -0.00235 A35 0.00534 A36 -0.00715 A37 0.00823 A38 0.01293 A39 -0.00789 A40 0.00601 A41 -0.02792 A42 0.01037 A43 -0.01153 A44 -0.02047 A45 0.03837 A46 0.01626 A47 -0.00638 A48 -0.02060 A49 -0.02246 A50 -0.02051 A51 -0.00854 A52 0.01014 A53 0.04173 A54 -0.00104 A55 -0.00318 A56 0.00799 A57 -0.00223 A58 0.03126 A59 -0.03122 A60 0.00015 A61 -0.00529 A62 -0.02528 A63 0.01154 A64 0.01690 A65 0.00299 A66 0.00003 A67 0.03441 A68 0.01748 A69 -0.00115 A70 -0.02089 A71 -0.00764 A72 -0.02130 A73 0.00834 A74 0.00485 A75 -0.03380 A76 -0.05020 A77 0.00716 A78 0.06282 A79 0.01978 A80 -0.00676 A81 -0.00264 A82 0.03232 A83 -0.01778 A84 -0.02613 A85 -0.00492 A86 -0.00146 A87 -0.03584 A88 0.02004 A89 0.01753 A90 0.00243 A91 0.00135 A92 -0.01430 A93 0.03505 A94 0.03598 A95 -0.01253 A96 -0.04644 A97 -0.00387 A98 0.00348 A99 -0.00370 A100 -0.00317 A101 0.01184 A102 -0.00573 A103 -0.01004 A104 -0.02129 A105 0.03700 A106 0.00226 A107 0.00446 A108 0.01059 A109 -0.01583 A110 -0.01474 A111 -0.01516 A112 -0.00625 A113 -0.00449 A114 0.00138 A115 0.00819 A116 -0.00724 A117 0.03731 A118 -0.02362 A119 0.00560 A120 -0.05376 A121 0.00759 A122 0.06881 A123 0.01228 A124 -0.10865 A125 -0.01505 A126 0.00502 A127 0.01191 A128 0.01030 A129 -0.00476 A130 -0.00874 A131 0.01165 A132 0.00986 A133 0.00477 A134 -0.00938 A135 -0.03285 A136 0.02094 A137 -0.00212 A138 0.03935 A139 0.03026 A140 -0.01277 A141 0.02366 A142 -0.07738 D1 -0.02176 D2 0.03103 D3 0.02201 D4 -0.03055 D5 -0.02026 D6 0.04447 D7 0.05245 D8 0.04567 D9 -0.01184 D10 -0.01862 D11 -0.01774 D12 0.00537 D13 0.03137 D14 0.05448 D15 0.01886 D16 0.03691 D17 -0.04261 D18 -0.02456 D19 -0.06108 D20 -0.00266 D21 -0.00537 D22 -0.03377 D23 -0.02623 D24 -0.01521 D25 -0.00258 D26 0.00844 D27 0.00226 D28 -0.01506 D29 -0.03349 D30 0.00091 D31 -0.01527 D32 0.01913 D33 -0.00082 D34 0.00742 D35 -0.00673 D36 0.00152 D37 -0.01725 D38 -0.01899 D39 -0.01864 D40 -0.01135 D41 -0.01309 D42 -0.01274 D43 0.01856 D44 -0.00814 D45 0.01094 D46 -0.01577 D47 -0.01672 D48 -0.02909 D49 0.00933 D50 -0.00304 D51 0.01552 D52 0.03029 D53 -0.01023 D54 0.00454 D55 -0.00115 D56 -0.01037 D57 0.01132 D58 0.00210 D59 0.01121 D60 0.00939 D61 0.01370 D62 -0.00193 D63 -0.00374 D64 0.00057 D65 -0.03453 D66 0.04177 D67 -0.02545 D68 0.05085 D69 -0.01969 D70 0.00909 D71 -0.01808 D72 0.00205 D73 0.03083 D74 0.00366 D75 0.00537 D76 0.03415 D77 0.00699 D78 0.00107 D79 -0.02385 D80 -0.01135 D81 -0.01761 D82 -0.04253 D83 -0.03002 D84 0.00670 D85 -0.01822 D86 -0.00571 D87 0.05368 D88 0.03686 D89 0.03550 D90 -0.01531 D91 -0.04146 D92 -0.04562 D93 -0.03480 D94 -0.06095 D95 -0.06511 D96 -0.05225 D97 -0.07841 D98 -0.08257 D99 0.06076 D100 0.09457 D101 0.05072 D102 0.07330 D103 0.10711 D104 0.06325 D105 0.08114 D106 0.11494 D107 0.07109 D108 0.20360 D109 0.21412 D110 0.21528 D111 0.03925 D112 0.06237 D113 0.00767 D114 0.00903 D115 0.03216 D116 -0.02254 D117 0.06269 D118 0.08582 D119 0.03112 D120 0.02718 D121 0.03340 D122 -0.00331 D123 0.04540 D124 0.01800 D125 0.04267 D126 0.06340 D127 0.03600 D128 0.06067 D129 0.04285 D130 0.01545 D131 0.04012 D132 -0.04396 D133 -0.01339 D134 -0.03523 D135 -0.09088 D136 -0.08430 D137 -0.04777 D138 -0.07716 D139 -0.07058 D140 -0.03405 D141 -0.09147 D142 -0.08490 D143 -0.04837 D144 0.01296 D145 0.01456 D146 0.03679 D147 -0.12185 D148 -0.13870 D149 -0.11595 D150 -0.16497 D151 -0.18182 D152 -0.15907 D153 -0.12497 D154 -0.14182 D155 -0.11907 D156 -0.05059 D157 -0.01549 D158 -0.05820 D159 0.09088 D160 0.08145 D161 0.07175 D162 0.06233 D163 0.09361 D164 0.08418 D165 0.00366 D166 0.00676 D167 0.02874 D168 -0.04598 D169 -0.06441 D170 -0.00371 D171 -0.02214 D172 -0.02282 D173 -0.04124 D174 -0.01870 D175 -0.03085 D176 -0.04409 D177 0.11505 D178 0.13173 D179 0.09416 D180 0.11180 D181 0.12625 D182 0.13441 D183 -0.01991 D184 -0.02474 D185 -0.02577 D186 0.00860 D187 0.01007 D188 0.00180 D189 0.02047 D190 0.01653 D191 -0.01020 D192 0.08018 D193 0.06440 D194 0.12853 D195 -0.13083 D196 -0.14472 D197 -0.14076 D198 -0.12712 D199 -0.14445 D200 -0.11224 D201 -0.15253 D202 -0.17550 D203 -0.13308 D204 -0.06923 D205 -0.06960 D206 -0.08700 D207 0.03558 D208 0.06479 D209 0.00244 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03842413 RMS(Int)= 0.00021683 Iteration 2 RMS(Cart)= 0.00083496 RMS(Int)= 0.00001848 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001848 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05614 -0.00005 0.00000 0.00005 0.00005 2.05619 R2 2.04158 -0.00046 0.00000 -0.00095 -0.00095 2.04062 R3 2.05272 -0.00010 0.00000 -0.00002 -0.00002 2.05270 R4 2.04180 0.00015 0.00000 0.00036 0.00036 2.04216 R5 2.05121 -0.00017 0.00000 -0.00005 -0.00005 2.05116 R6 2.08327 0.00009 0.00000 0.00032 0.00032 2.08359 R7 2.09436 -0.00008 0.00000 -0.00017 -0.00017 2.09419 R8 2.07891 0.00000 0.00000 -0.00012 -0.00012 2.07879 R9 2.07734 -0.00033 0.00000 -0.00054 -0.00054 2.07679 R10 2.06795 0.00005 0.00000 0.00031 0.00031 2.06825 R11 2.07394 -0.00007 0.00000 0.00014 0.00014 2.07408 R12 2.07073 -0.00004 0.00000 -0.00030 -0.00030 2.07042 R13 2.07100 -0.00013 0.00000 0.00022 0.00022 2.07122 R14 2.06968 -0.00024 0.00000 -0.00046 -0.00046 2.06923 R15 2.07408 0.00003 0.00000 0.00010 0.00010 2.07418 R16 2.06605 -0.00023 0.00000 -0.00052 -0.00052 2.06553 R17 2.06572 0.00030 0.00000 0.00040 0.00040 2.06611 R18 2.06444 -0.00005 0.00000 0.00004 0.00004 2.06449 R19 2.06432 0.00018 0.00000 0.00024 0.00024 2.06456 R20 1.91020 -0.00017 0.00000 -0.00007 -0.00007 1.91013 R21 1.91820 0.00034 0.00000 -0.00030 -0.00030 1.91790 R22 1.91301 -0.00037 0.00000 -0.00039 -0.00039 1.91262 R23 1.91074 -0.00042 0.00000 -0.00039 -0.00039 1.91035 R24 1.85230 -0.00017 0.00000 -0.00054 -0.00054 1.85176 R25 1.84594 -0.00002 0.00000 -0.00078 -0.00078 1.84516 R26 1.87098 -0.00004 0.00000 -0.00126 -0.00126 1.86972 R27 2.53165 -0.00008 0.00000 -0.00041 -0.00041 2.53124 R28 2.53575 -0.00025 0.00000 -0.00030 -0.00030 2.53545 R29 2.46817 -0.00063 0.00000 0.00050 0.00050 2.46867 R30 2.61614 -0.00105 0.00000 -0.00064 -0.00063 2.61552 R31 2.63353 -0.00038 0.00000 0.00050 0.00049 2.63402 R32 2.66458 0.00040 0.00000 0.00097 0.00097 2.66555 R33 2.61702 0.00073 0.00000 0.00116 0.00115 2.61817 R34 2.52339 -0.00003 0.00000 -0.00011 -0.00011 2.52328 R35 2.63508 -0.00070 0.00000 -0.00089 -0.00089 2.63419 R36 2.54520 0.00057 0.00000 0.00033 0.00033 2.54553 R37 2.56459 -0.00186 0.00000 -0.00087 -0.00087 2.56371 R38 2.53098 -0.00003 0.00000 0.00009 0.00009 2.53107 R39 2.85609 0.00008 0.00000 0.00051 0.00051 2.85660 R40 2.65248 -0.00048 0.00000 -0.00094 -0.00094 2.65154 R41 2.55668 0.00002 0.00000 0.00039 0.00039 2.55707 R42 2.60313 -0.00059 0.00000 -0.00077 -0.00077 2.60236 R43 2.80118 -0.00019 0.00000 -0.00053 -0.00053 2.80064 R44 2.87071 -0.00000 0.00000 0.00039 0.00039 2.87110 R45 2.61975 -0.00126 0.00000 -0.00167 -0.00167 2.61809 R46 2.32467 0.00055 0.00000 0.00069 0.00069 2.32536 R47 2.94020 0.00023 0.00000 0.00060 0.00060 2.94080 R48 2.92191 -0.00010 0.00000 -0.00126 -0.00127 2.92064 R49 2.65359 -0.00020 0.00000 0.00025 0.00025 2.65385 R50 2.90982 0.00336 0.00000 0.00549 0.00546 2.91527 R51 2.89205 0.00129 0.00000 0.00332 0.00331 2.89536 R52 2.65903 0.00074 0.00000 -0.00038 -0.00038 2.65865 R53 2.90027 -0.00041 0.00000 -0.00091 -0.00091 2.89936 R54 2.71197 -0.00002 0.00000 -0.00074 -0.00074 2.71123 R55 2.92153 0.00028 0.00000 0.00017 0.00015 2.92168 R56 2.67103 -0.00091 0.00000 -0.00117 -0.00117 2.66986 R57 2.87764 0.00113 0.00000 0.00467 0.00467 2.88231 R58 2.70722 -0.00106 0.00000 0.00157 0.00156 2.70878 R59 2.88271 0.00111 0.00000 -0.00034 -0.00034 2.88237 R60 2.71313 0.00026 0.00000 0.00060 0.00064 2.71377 R61 2.72596 -0.00194 0.00000 0.00047 0.00047 2.72643 R62 2.68841 -0.00080 0.00000 0.00056 0.00055 2.68897 R63 2.79031 -0.00035 0.00000 -0.00015 -0.00015 2.79017 R64 2.69176 -0.00053 0.00000 -0.00203 -0.00200 2.68977 R65 2.73754 -0.00066 0.00000 -0.00086 -0.00086 2.73668 R66 2.75613 0.00008 0.00000 0.00032 0.00032 2.75645 R67 3.02658 0.00033 0.00000 0.00030 0.00030 3.02688 R68 1.83725 -0.00003 0.00000 -0.00013 -0.00013 1.83713 R69 3.03245 0.00083 0.00000 0.00067 0.00067 3.03312 R70 1.83743 -0.00013 0.00000 -0.00010 -0.00010 1.83733 R71 3.01235 0.00054 0.00000 0.00014 0.00014 3.01249 R72 1.83722 -0.00025 0.00000 -0.00027 -0.00027 1.83695 R73 3.03734 0.00019 0.00000 0.00017 0.00017 3.03751 R74 1.83646 -0.00020 0.00000 -0.00017 -0.00017 1.83629 R75 2.81222 -0.00034 0.00000 -0.00043 -0.00043 2.81178 R76 2.78831 0.00157 0.00000 0.00073 0.00073 2.78904 R77 2.79228 -0.00036 0.00000 -0.00017 -0.00017 2.79210 R78 3.02444 0.00035 0.00000 0.00079 0.00079 3.02523 R79 3.02763 -0.00008 0.00000 -0.00128 -0.00128 3.02635 R80 3.01262 0.00023 0.00000 -0.00090 -0.00090 3.01172 R81 3.08141 -0.00006 0.00000 0.00082 0.00082 3.08222 R82 3.09891 -0.00084 0.00000 0.00002 0.00002 3.09893 A1 2.02013 -0.00002 0.00000 -0.00005 -0.00005 2.02009 A2 2.01138 0.00003 0.00000 0.00000 0.00000 2.01139 A3 2.25163 -0.00001 0.00000 0.00003 0.00003 2.25166 A4 2.15663 0.00056 0.00000 0.00254 0.00253 2.15916 A5 2.14601 -0.00051 0.00000 -0.00274 -0.00274 2.14326 A6 1.98055 -0.00005 0.00000 0.00020 0.00021 1.98076 A7 2.03759 -0.00038 0.00000 -0.00141 -0.00141 2.03618 A8 1.93261 -0.00008 0.00000 0.00004 0.00002 1.93262 A9 2.31102 0.00045 0.00000 0.00181 0.00180 2.31282 A10 2.20919 0.00051 0.00000 0.00113 0.00112 2.21031 A11 1.83612 -0.00037 0.00000 -0.00010 -0.00011 1.83601 A12 2.23787 -0.00014 0.00000 -0.00101 -0.00102 2.23685 A13 2.06101 -0.00004 0.00000 0.00036 0.00036 2.06137 A14 2.13746 -0.00031 0.00000 0.00072 0.00071 2.13817 A15 2.08463 0.00035 0.00000 -0.00103 -0.00103 2.08360 A16 2.06263 0.00011 0.00000 0.00027 0.00027 2.06290 A17 2.06548 0.00006 0.00000 0.00007 0.00007 2.06554 A18 2.15506 -0.00017 0.00000 -0.00034 -0.00034 2.15471 A19 2.14669 0.00010 0.00000 0.00070 0.00070 2.14739 A20 1.99955 -0.00006 0.00000 0.00006 0.00006 1.99962 A21 2.13694 -0.00004 0.00000 -0.00076 -0.00077 2.13617 A22 2.07483 -0.00005 0.00000 0.00102 0.00102 2.07585 A23 2.03974 0.00010 0.00000 -0.00041 -0.00041 2.03932 A24 2.16857 -0.00004 0.00000 -0.00060 -0.00060 2.16796 A25 2.02746 -0.00001 0.00000 -0.00014 -0.00014 2.02733 A26 2.12116 -0.00013 0.00000 -0.00064 -0.00064 2.12052 A27 2.13456 0.00014 0.00000 0.00077 0.00077 2.13533 A28 2.01500 -0.00006 0.00000 -0.00041 -0.00041 2.01459 A29 2.16174 0.00001 0.00000 0.00052 0.00052 2.16226 A30 2.10578 0.00005 0.00000 0.00001 0.00000 2.10579 A31 1.82977 0.00004 0.00000 -0.00011 -0.00011 1.82966 A32 1.92283 -0.00010 0.00000 -0.00109 -0.00109 1.92174 A33 1.92797 0.00002 0.00000 0.00026 0.00026 1.92822 A34 1.92176 0.00002 0.00000 0.00082 0.00082 1.92258 A35 1.94246 -0.00004 0.00000 -0.00021 -0.00021 1.94225 A36 1.91757 0.00005 0.00000 0.00030 0.00030 1.91788 A37 1.92386 -0.00006 0.00000 0.00106 0.00107 1.92493 A38 1.94900 0.00009 0.00000 0.00024 0.00025 1.94925 A39 1.94294 -0.00014 0.00000 -0.00126 -0.00126 1.94168 A40 1.77710 -0.00028 0.00000 -0.00078 -0.00080 1.77630 A41 1.97455 0.00042 0.00000 0.00036 0.00037 1.97492 A42 1.89030 -0.00002 0.00000 0.00044 0.00045 1.89075 A43 1.89216 -0.00155 0.00000 0.00020 0.00023 1.89239 A44 1.91185 -0.00018 0.00000 -0.00225 -0.00224 1.90961 A45 1.88034 0.00041 0.00000 -0.00216 -0.00220 1.87815 A46 1.74910 0.00036 0.00000 0.00756 0.00742 1.75652 A47 2.02986 0.00138 0.00000 -0.00240 -0.00235 2.02751 A48 1.99519 -0.00057 0.00000 -0.00058 -0.00051 1.99468 A49 1.91866 -0.00040 0.00000 -0.00052 -0.00052 1.91814 A50 1.93823 0.00019 0.00000 -0.00136 -0.00136 1.93688 A51 1.89722 -0.00034 0.00000 -0.00082 -0.00083 1.89639 A52 1.80209 -0.00052 0.00000 0.00138 0.00137 1.80346 A53 2.01333 0.00145 0.00000 0.00484 0.00485 2.01818 A54 1.89288 -0.00039 0.00000 -0.00364 -0.00364 1.88924 A55 1.96205 -0.00014 0.00000 -0.00151 -0.00146 1.96059 A56 1.95820 0.00052 0.00000 -0.00318 -0.00313 1.95507 A57 1.95335 -0.00093 0.00000 -0.00087 -0.00092 1.95243 A58 1.75894 -0.00079 0.00000 0.00478 0.00464 1.76358 A59 1.93942 0.00261 0.00000 0.00602 0.00607 1.94548 A60 1.88176 -0.00123 0.00000 -0.00487 -0.00486 1.87689 A61 1.88794 0.00014 0.00000 0.00201 0.00201 1.88995 A62 1.91705 0.00054 0.00000 0.00020 0.00019 1.91724 A63 1.90791 -0.00037 0.00000 -0.00136 -0.00135 1.90656 A64 1.98438 -0.00075 0.00000 0.00045 0.00046 1.98483 A65 1.87839 0.00044 0.00000 0.00009 0.00007 1.87846 A66 1.88689 -0.00001 0.00000 -0.00149 -0.00148 1.88541 A67 1.89991 -0.00136 0.00000 0.00066 0.00065 1.90056 A68 1.89438 0.00122 0.00000 0.00512 0.00511 1.89949 A69 1.90164 0.00095 0.00000 0.00056 0.00057 1.90221 A70 1.99447 0.00309 0.00000 -0.00172 -0.00169 1.99279 A71 1.81316 -0.00025 0.00000 0.00249 0.00242 1.81558 A72 1.95735 -0.00374 0.00000 -0.00711 -0.00708 1.95026 A73 1.92491 -0.00047 0.00000 0.00094 0.00095 1.92586 A74 1.86766 0.00055 0.00000 -0.00131 -0.00131 1.86634 A75 1.94523 0.00048 0.00000 -0.00155 -0.00155 1.94368 A76 2.00933 0.00096 0.00000 -0.00151 -0.00150 2.00783 A77 1.82118 0.00068 0.00000 0.00141 0.00139 1.82257 A78 1.89666 -0.00223 0.00000 0.00203 0.00204 1.89870 A79 1.91846 -0.00039 0.00000 0.00268 0.00270 1.92116 A80 1.91086 0.00011 0.00000 0.00082 0.00081 1.91167 A81 1.89922 0.00035 0.00000 0.00021 0.00022 1.89945 A82 1.95727 0.00070 0.00000 -0.00310 -0.00307 1.95420 A83 1.86336 0.00077 0.00000 0.00429 0.00420 1.86755 A84 1.91343 -0.00154 0.00000 -0.00481 -0.00478 1.90865 A85 1.91204 -0.00002 0.00000 -0.00076 -0.00076 1.91128 A86 1.93369 -0.00089 0.00000 0.00362 0.00362 1.93731 A87 1.85369 -0.00044 0.00000 -0.00186 -0.00185 1.85183 A88 1.94173 0.00058 0.00000 -0.00068 -0.00068 1.94105 A89 1.91072 -0.00083 0.00000 0.00102 0.00102 1.91174 A90 1.90984 0.00157 0.00000 -0.00141 -0.00141 1.90843 A91 1.92185 0.00076 0.00000 -0.00248 -0.00250 1.91935 A92 1.93641 -0.00497 0.00000 -0.00544 -0.00543 1.93098 A93 1.86809 -0.00203 0.00000 -0.00346 -0.00345 1.86464 A94 1.93242 0.00155 0.00000 -0.00029 -0.00031 1.93210 A95 1.89933 -0.00322 0.00000 -0.00316 -0.00320 1.89613 A96 1.90418 0.00789 0.00000 0.01496 0.01496 1.91914 A97 1.93867 -0.00010 0.00000 -0.00024 -0.00024 1.93844 A98 2.06738 0.00001 0.00000 0.00015 0.00015 2.06753 A99 1.83072 -0.00020 0.00000 -0.00062 -0.00063 1.83009 A100 1.84402 0.00073 0.00000 0.00085 0.00080 1.84482 A101 2.21033 -0.00174 0.00000 0.00035 0.00027 2.21060 A102 2.17241 0.00090 0.00000 0.00504 0.00499 2.17739 A103 2.04641 0.00032 0.00000 0.00134 0.00133 2.04774 A104 2.13341 -0.00048 0.00000 0.00091 0.00091 2.13432 A105 2.05770 0.00018 0.00000 -0.00255 -0.00255 2.05514 A106 2.04983 0.00052 0.00000 -0.00046 -0.00047 2.04937 A107 2.03053 0.00037 0.00000 0.00055 0.00054 2.03107 A108 2.07884 -0.00128 0.00000 -0.00322 -0.00322 2.07562 A109 2.01695 0.00012 0.00000 0.00282 0.00279 2.01974 A110 1.99238 0.00015 0.00000 0.00258 0.00255 1.99494 A111 2.09125 0.00007 0.00000 0.00272 0.00269 2.09394 A112 1.95075 0.00002 0.00000 0.00004 0.00004 1.95079 A113 1.95206 -0.00007 0.00000 -0.00011 -0.00011 1.95195 A114 1.99207 -0.00017 0.00000 -0.00074 -0.00074 1.99133 A115 1.91123 -0.00014 0.00000 -0.00069 -0.00069 1.91054 A116 1.93983 -0.00033 0.00000 0.00131 0.00125 1.94108 A117 1.91304 0.00096 0.00000 0.00410 0.00402 1.91706 A118 1.86049 -0.00045 0.00000 -0.00170 -0.00170 1.85880 A119 1.89951 -0.00112 0.00000 -0.00565 -0.00565 1.89387 A120 1.88737 0.00171 0.00000 0.00897 0.00897 1.89634 A121 2.12765 0.00137 0.00000 0.00027 0.00027 2.12791 A122 2.13959 0.00216 0.00000 -0.00064 -0.00064 2.13895 A123 2.13938 0.00046 0.00000 -0.00607 -0.00607 2.13332 A124 2.20033 -0.00071 0.00000 -0.00893 -0.00893 2.19140 A125 1.79842 0.00023 0.00000 0.00019 0.00019 1.79861 A126 2.01930 -0.00017 0.00000 -0.00037 -0.00037 2.01894 A127 1.78372 -0.00028 0.00000 -0.00058 -0.00058 1.78313 A128 2.02074 -0.00001 0.00000 0.00151 0.00151 2.02225 A129 1.78994 -0.00024 0.00000 -0.00081 -0.00081 1.78913 A130 2.01738 0.00042 0.00000 -0.00016 -0.00016 2.01722 A131 1.99704 -0.00005 0.00000 0.00015 0.00015 1.99719 A132 1.81919 0.00155 0.00000 0.00404 0.00404 1.82322 A133 1.76862 0.00211 0.00000 0.00244 0.00244 1.77106 A134 2.05420 0.00049 0.00000 -0.00419 -0.00419 2.05001 A135 1.99948 0.00043 0.00000 -0.00325 -0.00325 1.99623 A136 1.79020 -0.00460 0.00000 0.00228 0.00227 1.79247 A137 2.02760 0.00035 0.00000 0.00015 0.00014 2.02775 A138 1.82210 -0.00397 0.00000 -0.00153 -0.00153 1.82057 A139 1.70669 -0.00132 0.00000 -0.00114 -0.00114 1.70554 A140 2.05631 0.00045 0.00000 -0.00166 -0.00166 2.05464 A141 2.01698 -0.00178 0.00000 0.00010 0.00010 2.01708 A142 1.78603 0.00640 0.00000 0.00450 0.00450 1.79053 D1 3.13285 -0.00002 0.00000 0.00078 0.00078 3.13363 D2 -0.01891 -0.00040 0.00000 -0.00098 -0.00098 -0.01989 D3 -3.13382 -0.00027 0.00000 -0.00298 -0.00298 -3.13680 D4 0.01790 0.00011 0.00000 -0.00123 -0.00123 0.01667 D5 -3.11455 0.00033 0.00000 -0.00052 -0.00051 -3.11506 D6 0.02666 -0.00016 0.00000 -0.00072 -0.00071 0.02595 D7 3.10296 0.00002 0.00000 0.00760 0.00760 3.11056 D8 0.30664 0.00006 0.00000 -0.01182 -0.01180 0.29484 D9 -0.03825 0.00051 0.00000 0.00780 0.00779 -0.03045 D10 -2.83457 0.00055 0.00000 -0.01163 -0.01160 -2.84617 D11 0.04272 0.00009 0.00000 -0.00175 -0.00175 0.04098 D12 -3.10048 0.00063 0.00000 0.00502 0.00502 -3.09546 D13 3.12527 0.00005 0.00000 0.00475 0.00475 3.13002 D14 -0.01794 0.00059 0.00000 0.01152 0.01152 -0.00642 D15 -0.04119 -0.00038 0.00000 -0.00068 -0.00068 -0.04187 D16 3.11472 -0.00072 0.00000 -0.00428 -0.00428 3.11044 D17 -3.10796 -0.00030 0.00000 -0.00881 -0.00881 -3.11677 D18 0.04795 -0.00064 0.00000 -0.01240 -0.01241 0.03554 D19 -0.00458 -0.00027 0.00000 -0.00688 -0.00688 -0.01146 D20 3.06558 -0.00036 0.00000 0.00083 0.00083 3.06641 D21 -0.01334 0.00027 0.00000 0.00245 0.00245 -0.01089 D22 3.13023 -0.00040 0.00000 -0.00586 -0.00586 3.12437 D23 0.03200 -0.00064 0.00000 -0.01124 -0.01124 0.02076 D24 2.83793 -0.00134 0.00000 0.00648 0.00651 2.84443 D25 -3.11124 -0.00008 0.00000 -0.00432 -0.00433 -3.11557 D26 -0.30531 -0.00078 0.00000 0.01340 0.01342 -0.29189 D27 0.01488 0.00031 0.00000 0.00203 0.00203 0.01691 D28 -3.14058 0.00063 0.00000 0.00553 0.00552 -3.13505 D29 -2.94735 0.00020 0.00000 0.00603 0.00603 -2.94133 D30 -0.33269 -0.00038 0.00000 -0.00018 -0.00018 -0.33287 D31 0.20874 -0.00014 0.00000 0.00237 0.00237 0.21111 D32 2.82340 -0.00073 0.00000 -0.00384 -0.00384 2.81957 D33 0.00228 0.00001 0.00000 0.00045 0.00045 0.00273 D34 3.14017 0.00004 0.00000 0.00081 0.00080 3.14097 D35 3.13664 -0.00001 0.00000 0.00025 0.00025 3.13688 D36 -0.00866 0.00003 0.00000 0.00060 0.00060 -0.00806 D37 -0.87040 -0.00004 0.00000 0.00171 0.00171 -0.86869 D38 1.13938 -0.00004 0.00000 0.00142 0.00142 1.14079 D39 -2.99837 -0.00003 0.00000 0.00190 0.00190 -2.99647 D40 2.27844 -0.00002 0.00000 0.00191 0.00191 2.28035 D41 -1.99497 -0.00002 0.00000 0.00162 0.00162 -1.99335 D42 0.15047 -0.00002 0.00000 0.00210 0.00210 0.15257 D43 2.98832 -0.00003 0.00000 -0.00279 -0.00279 2.98552 D44 0.17380 -0.00017 0.00000 -0.00124 -0.00124 0.17256 D45 -0.14986 -0.00006 0.00000 -0.00312 -0.00312 -0.15297 D46 -2.96437 -0.00020 0.00000 -0.00157 -0.00157 -2.96594 D47 -0.00611 -0.00002 0.00000 0.00069 0.00069 -0.00542 D48 3.13660 -0.00004 0.00000 0.00081 0.00081 3.13742 D49 -3.13641 0.00003 0.00000 0.00034 0.00034 -3.13607 D50 0.00630 0.00001 0.00000 0.00046 0.00047 0.00677 D51 -2.97916 0.00009 0.00000 0.00224 0.00224 -2.97692 D52 -0.15013 0.00010 0.00000 0.00138 0.00139 -0.14874 D53 0.15135 0.00004 0.00000 0.00259 0.00259 0.15394 D54 2.98039 0.00005 0.00000 0.00173 0.00173 2.98212 D55 -3.11256 -0.00000 0.00000 -0.00639 -0.00639 -3.11894 D56 0.06793 -0.00015 0.00000 -0.01002 -0.01002 0.05791 D57 0.02791 0.00003 0.00000 -0.00651 -0.00651 0.02140 D58 -3.07480 -0.00012 0.00000 -0.01014 -0.01014 -3.08494 D59 -2.27341 0.00007 0.00000 -0.00159 -0.00159 -2.27501 D60 1.98469 0.00004 0.00000 -0.00148 -0.00148 1.98320 D61 -0.14850 -0.00000 0.00000 -0.00259 -0.00259 -0.15109 D62 0.86937 0.00004 0.00000 -0.00146 -0.00146 0.86791 D63 -1.15572 0.00001 0.00000 -0.00135 -0.00135 -1.15707 D64 2.99428 -0.00003 0.00000 -0.00246 -0.00246 2.99182 D65 2.94893 0.00011 0.00000 0.00095 0.00096 2.94989 D66 0.44729 -0.00046 0.00000 -0.01261 -0.01262 0.43467 D67 -0.23020 0.00025 0.00000 0.00447 0.00447 -0.22572 D68 -2.73184 -0.00032 0.00000 -0.00909 -0.00910 -2.74094 D69 -0.52154 -0.00016 0.00000 -0.00392 -0.00392 -0.52546 D70 -2.59067 0.00009 0.00000 -0.00284 -0.00284 -2.59351 D71 1.63076 0.00015 0.00000 -0.00183 -0.00183 1.62893 D72 1.54896 -0.00024 0.00000 -0.00359 -0.00359 1.54537 D73 -0.52017 0.00001 0.00000 -0.00252 -0.00251 -0.52268 D74 -2.58192 0.00007 0.00000 -0.00150 -0.00150 -2.58342 D75 -2.70965 -0.00024 0.00000 -0.00336 -0.00337 -2.71301 D76 1.50441 0.00000 0.00000 -0.00229 -0.00229 1.50212 D77 -0.55734 0.00007 0.00000 -0.00127 -0.00128 -0.55862 D78 -1.89924 0.00009 0.00000 0.01084 0.01084 -1.88840 D79 0.23503 0.00039 0.00000 0.01285 0.01285 0.24788 D80 2.32438 0.00022 0.00000 0.01132 0.01132 2.33570 D81 2.33145 0.00027 0.00000 0.00994 0.00993 2.34138 D82 -1.81746 0.00058 0.00000 0.01195 0.01195 -1.80551 D83 0.27189 0.00040 0.00000 0.01042 0.01042 0.28231 D84 0.24625 -0.00005 0.00000 0.00973 0.00972 0.25597 D85 2.38052 0.00026 0.00000 0.01174 0.01174 2.39226 D86 -1.81332 0.00008 0.00000 0.01021 0.01021 -1.80311 D87 -0.86396 0.00034 0.00000 0.00064 0.00064 -0.86332 D88 1.31383 0.00048 0.00000 0.00134 0.00135 1.31518 D89 -3.01312 0.00034 0.00000 0.00085 0.00084 -3.01228 D90 0.77742 -0.00029 0.00000 -0.02929 -0.02929 0.74813 D91 -1.31069 -0.00038 0.00000 -0.02766 -0.02766 -1.33835 D92 2.98204 0.00042 0.00000 -0.02684 -0.02682 2.95522 D93 2.77968 -0.00088 0.00000 -0.02832 -0.02835 2.75133 D94 0.69157 -0.00097 0.00000 -0.02669 -0.02671 0.66486 D95 -1.29888 -0.00017 0.00000 -0.02586 -0.02588 -1.32476 D96 -1.34338 -0.00058 0.00000 -0.02495 -0.02497 -1.36835 D97 2.85169 -0.00066 0.00000 -0.02332 -0.02333 2.82836 D98 0.86124 0.00014 0.00000 -0.02249 -0.02250 0.83874 D99 -2.99599 0.00022 0.00000 0.02669 0.02666 -2.96932 D100 -0.87528 0.00288 0.00000 0.03261 0.03260 -0.84268 D101 1.26299 -0.00014 0.00000 0.02451 0.02451 1.28750 D102 1.29994 0.00185 0.00000 0.02372 0.02373 1.32367 D103 -2.86254 0.00451 0.00000 0.02964 0.02966 -2.83287 D104 -0.72427 0.00149 0.00000 0.02154 0.02157 -0.70269 D105 -0.88409 0.00022 0.00000 0.02183 0.02183 -0.86226 D106 1.23662 0.00289 0.00000 0.02775 0.02776 1.26438 D107 -2.90829 -0.00014 0.00000 0.01965 0.01967 -2.88862 D108 2.55293 0.00048 0.00000 -0.00675 -0.00675 2.54618 D109 -1.60321 -0.00028 0.00000 -0.00981 -0.00976 -1.61297 D110 0.42369 0.00079 0.00000 -0.00190 -0.00195 0.42173 D111 2.73736 -0.00003 0.00000 -0.00554 -0.00553 2.73183 D112 0.62223 -0.00107 0.00000 -0.00347 -0.00346 0.61876 D113 -1.45484 0.00070 0.00000 -0.00609 -0.00609 -1.46093 D114 -1.49036 -0.00069 0.00000 -0.00602 -0.00602 -1.49638 D115 2.67769 -0.00174 0.00000 -0.00394 -0.00395 2.67375 D116 0.60063 0.00003 0.00000 -0.00657 -0.00657 0.59405 D117 0.65371 0.00052 0.00000 -0.00143 -0.00143 0.65228 D118 -1.46143 -0.00052 0.00000 0.00065 0.00064 -1.46078 D119 2.74469 0.00124 0.00000 -0.00198 -0.00198 2.74271 D120 1.14595 0.00023 0.00000 -0.00357 -0.00357 1.14237 D121 -1.01765 -0.00003 0.00000 -0.00574 -0.00575 -1.02340 D122 -3.02802 0.00003 0.00000 -0.00786 -0.00785 -3.03587 D123 1.69297 -0.00011 0.00000 0.02047 0.02049 1.71346 D124 -0.43701 -0.00045 0.00000 0.01963 0.01965 -0.41736 D125 -2.53301 0.00054 0.00000 0.02459 0.02461 -2.50840 D126 -2.49933 -0.00050 0.00000 0.02003 0.02003 -2.47930 D127 1.65387 -0.00084 0.00000 0.01920 0.01920 1.67307 D128 -0.44213 0.00015 0.00000 0.02415 0.02416 -0.41797 D129 -0.46572 0.00159 0.00000 0.02709 0.02707 -0.43864 D130 -2.59570 0.00125 0.00000 0.02626 0.02623 -2.56946 D131 1.59149 0.00224 0.00000 0.03121 0.03120 1.62268 D132 1.23602 -0.00045 0.00000 0.00808 0.00807 1.24409 D133 -0.97340 -0.00158 0.00000 0.00602 0.00594 -0.96745 D134 -2.88554 -0.00126 0.00000 0.00008 0.00016 -2.88538 D135 0.97188 -0.00010 0.00000 0.00243 0.00242 0.97431 D136 3.10338 -0.00036 0.00000 0.00351 0.00351 3.10689 D137 -1.06625 0.00001 0.00000 0.00342 0.00342 -1.06283 D138 -1.14623 -0.00017 0.00000 -0.00062 -0.00063 -1.14687 D139 0.98526 -0.00043 0.00000 0.00046 0.00045 0.98572 D140 3.09882 -0.00005 0.00000 0.00037 0.00036 3.09918 D141 3.05243 -0.00025 0.00000 0.00001 0.00002 3.05245 D142 -1.09925 -0.00050 0.00000 0.00109 0.00110 -1.09815 D143 1.01430 -0.00013 0.00000 0.00100 0.00101 1.01531 D144 -1.93905 -0.00071 0.00000 -0.01764 -0.01764 -1.95668 D145 0.10757 -0.00050 0.00000 -0.01593 -0.01594 0.09163 D146 2.25781 -0.00114 0.00000 -0.01622 -0.01622 2.24159 D147 -2.35250 0.00037 0.00000 -0.00756 -0.00755 -2.36005 D148 1.79124 0.00177 0.00000 -0.00042 -0.00042 1.79083 D149 -0.29861 -0.00021 0.00000 -0.00582 -0.00583 -0.30444 D150 1.80693 -0.00086 0.00000 -0.01102 -0.01102 1.79591 D151 -0.33251 0.00054 0.00000 -0.00389 -0.00389 -0.33640 D152 -2.42237 -0.00144 0.00000 -0.00929 -0.00931 -2.43167 D153 -0.25068 0.00002 0.00000 -0.00790 -0.00788 -0.25856 D154 -2.39012 0.00142 0.00000 -0.00077 -0.00075 -2.39087 D155 1.80321 -0.00056 0.00000 -0.00616 -0.00617 1.79704 D156 -1.55551 0.00004 0.00000 -0.00825 -0.00825 -1.56376 D157 0.46748 -0.00122 0.00000 -0.00599 -0.00604 0.46144 D158 2.63007 0.00025 0.00000 -0.01053 -0.01055 2.61953 D159 -3.01256 -0.00079 0.00000 -0.00638 -0.00638 -3.01894 D160 0.53542 -0.00057 0.00000 -0.02824 -0.02824 0.50718 D161 -0.86658 -0.00034 0.00000 -0.00716 -0.00715 -0.87373 D162 2.68140 -0.00012 0.00000 -0.02902 -0.02902 2.65239 D163 1.16803 -0.00044 0.00000 -0.00490 -0.00490 1.16312 D164 -1.56717 -0.00022 0.00000 -0.02676 -0.02677 -1.59395 D165 1.62846 0.00027 0.00000 0.01535 0.01534 1.64380 D166 -0.44879 0.00017 0.00000 0.01419 0.01419 -0.43460 D167 -2.60081 -0.00017 0.00000 0.01409 0.01409 -2.58673 D168 1.85382 0.00004 0.00000 0.01094 0.01094 1.86476 D169 -0.95869 -0.00013 0.00000 0.01180 0.01181 -0.94688 D170 -2.29506 0.00009 0.00000 0.01284 0.01287 -2.28219 D171 1.17562 -0.00008 0.00000 0.01371 0.01373 1.18935 D172 -0.22845 0.00048 0.00000 0.01310 0.01307 -0.21539 D173 -3.04096 0.00031 0.00000 0.01396 0.01393 -3.02703 D174 2.05942 0.00105 0.00000 -0.00584 -0.00586 2.05356 D175 -0.01039 0.00090 0.00000 -0.01149 -0.01150 -0.02189 D176 -2.13435 0.00047 0.00000 -0.00758 -0.00758 -2.14193 D177 2.44472 -0.00125 0.00000 -0.01775 -0.01775 2.42697 D178 0.38184 -0.00055 0.00000 -0.01635 -0.01635 0.36549 D179 -1.75041 -0.00173 0.00000 -0.01527 -0.01527 -1.76567 D180 -2.01244 0.00481 0.00000 -0.00838 -0.00838 -2.02083 D181 0.06405 0.00285 0.00000 -0.01495 -0.01495 0.04910 D182 2.17424 0.00755 0.00000 -0.00819 -0.00819 2.16606 D183 2.89897 -0.00011 0.00000 -0.00144 -0.00144 2.89753 D184 0.67602 -0.00017 0.00000 -0.00330 -0.00330 0.67271 D185 -1.53130 -0.00039 0.00000 -0.00243 -0.00243 -1.53373 D186 -1.62383 -0.00013 0.00000 -0.00165 -0.00165 -1.62549 D187 0.59821 -0.00017 0.00000 -0.00098 -0.00098 0.59723 D188 2.81120 0.00017 0.00000 -0.00084 -0.00084 2.81036 D189 3.13408 -0.00013 0.00000 -0.00210 -0.00210 3.13198 D190 0.86643 -0.00198 0.00000 0.00002 0.00002 0.86646 D191 -0.98799 0.00181 0.00000 -0.00434 -0.00435 -0.99234 D192 0.16954 -0.00017 0.00000 -0.01131 -0.01131 0.15822 D193 -2.12610 0.00244 0.00000 -0.00782 -0.00782 -2.13392 D194 2.32570 -0.00307 0.00000 -0.01190 -0.01190 2.31380 D195 -3.03278 0.00001 0.00000 0.01206 0.01206 -3.02073 D196 -1.17331 0.00010 0.00000 0.01185 0.01185 -1.16145 D197 1.04183 0.00017 0.00000 0.01307 0.01307 1.05490 D198 2.35418 -0.00048 0.00000 -0.00864 -0.00864 2.34553 D199 0.12114 -0.00211 0.00000 -0.00926 -0.00926 0.11188 D200 -2.09074 0.00076 0.00000 -0.00406 -0.00406 -2.09479 D201 2.30823 0.00105 0.00000 0.01827 0.01827 2.32650 D202 0.02939 0.00383 0.00000 0.02077 0.02077 0.05016 D203 -2.20352 0.00050 0.00000 0.01800 0.01800 -2.18552 D204 -2.54536 0.00138 0.00000 0.00311 0.00312 -2.54224 D205 -0.38591 0.00299 0.00000 0.00319 0.00319 -0.38272 D206 1.86067 0.00039 0.00000 -0.00255 -0.00255 1.85812 D207 -3.10974 0.00389 0.00000 0.00147 0.00147 -3.10827 D208 -0.94588 0.00256 0.00000 0.00093 0.00093 -0.94495 D209 1.31176 0.00705 0.00000 0.00244 0.00244 1.31420 Item Value Threshold Converged? Maximum Force 0.007885 0.002500 NO RMS Force 0.001209 0.001667 YES Maximum Displacement 0.168351 0.010000 NO RMS Displacement 0.037977 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.876819 -3.752365 4.736002 2 1 0 1.319162 -0.921782 -0.837213 3 1 0 -8.072952 1.562213 -1.720071 4 1 0 -5.905110 1.860227 -0.635403 5 1 0 -5.486664 -2.243989 0.030858 6 1 0 -9.126508 -0.727572 -1.338762 7 1 0 -8.151612 -0.850734 -2.789198 8 1 0 5.032811 1.004654 -1.814823 9 1 0 -2.949087 0.559706 -1.861676 10 1 0 3.423433 -0.713195 -1.527480 11 1 0 -3.356906 -1.565418 -0.763283 12 1 0 5.142791 1.770652 0.917011 13 1 0 -1.960681 1.543643 0.857802 14 1 0 4.538469 -1.415649 1.230676 15 1 0 -4.518713 -0.321763 1.461321 16 1 0 4.052510 3.196840 -0.797197 17 1 0 2.723108 2.016679 -0.965097 18 1 0 -3.453137 3.407677 -0.888993 19 1 0 -1.888928 2.877199 -1.577641 20 1 0 -1.503517 -3.760987 3.853316 21 1 0 -1.740422 -2.911557 2.363707 22 1 0 -9.051877 -4.448977 -1.676825 23 1 0 -9.203139 -2.870914 -2.325890 24 1 0 6.888395 -0.090758 -1.205842 25 1 0 -0.490277 0.611175 -0.553235 26 1 0 -1.388031 -1.380010 0.638091 27 6 0 2.300081 -3.390959 3.887062 28 6 0 1.369787 -1.467267 0.093358 29 6 0 0.829298 -2.569173 1.839196 30 6 0 2.203833 -2.360806 1.939681 31 6 0 0.206990 -3.221576 2.923979 32 6 0 -7.502874 0.688133 -1.418553 33 6 0 -6.316534 0.879484 -0.826995 34 6 0 -6.053818 -1.449282 -0.443414 35 6 0 -7.240667 -1.746863 -1.021190 36 6 0 -7.661200 -3.166500 -0.956269 37 6 0 -8.084666 -0.679123 -1.696415 38 6 0 5.095993 0.511599 -0.833494 39 6 0 -2.395357 0.414759 -0.923509 40 6 0 4.267669 -0.805838 -0.837153 41 6 0 -3.075127 -0.717412 -0.126007 42 6 0 4.380464 1.330966 0.264387 43 6 0 -2.647517 1.606394 0.005966 44 6 0 3.780957 -0.921718 0.613257 45 6 0 -4.311590 0.019182 0.438774 46 6 0 3.471757 2.427269 -0.282212 47 6 0 -2.479448 2.966880 -0.662854 48 7 0 2.998580 -2.754172 2.937962 49 7 0 0.982239 -3.636219 3.944552 50 7 0 0.332404 -2.009732 0.673149 51 7 0 2.551811 -1.656718 0.788038 52 7 0 -5.508121 -0.185591 -0.401710 53 7 0 -1.129116 -3.452973 2.966378 54 7 0 -8.864810 -3.459347 -1.576740 55 8 0 6.245311 -3.690965 -2.498278 56 8 0 4.575461 -2.188460 -3.619528 57 8 0 1.329668 2.639218 2.815781 58 8 0 -0.711029 6.167555 0.275153 59 8 0 -7.029068 -4.043122 -0.367929 60 8 0 6.849098 -1.164429 -2.809624 61 8 0 0.614374 1.671064 0.531750 62 8 0 0.061036 4.435578 -1.532223 63 8 0 3.572804 0.424069 1.025917 64 8 0 -3.990614 1.405462 0.472878 65 8 0 6.431920 0.322859 -0.443759 66 8 0 -1.042556 0.214972 -1.254236 67 8 0 -2.283745 -1.124074 0.971456 68 8 0 4.997896 -1.997211 -1.162464 69 8 0 2.808666 3.094152 0.819074 70 8 0 -1.799527 3.886278 0.242727 71 8 0 0.566524 4.231333 1.049755 72 15 0 5.774432 -2.160959 -2.552792 73 15 0 1.292270 2.781622 1.228451 74 15 0 -0.456791 4.642360 -0.163957 75 1 0 7.105682 -3.787920 -2.056162 76 1 0 4.886743 -1.988870 -4.518741 77 1 0 1.784582 3.368942 3.269077 78 1 0 -0.614470 6.747640 -0.498425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0679095 0.0324144 0.0268696 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7614.6173798967 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63645792 A.U. after 11 cycles Convg = 0.7716D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002825073 RMS 0.000392060 Step number 49 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.77D-01 DXMaxT set to 5.31D-01 Eigenvalues --- -0.15022 0.00175 0.00283 0.00418 0.00521 Eigenvalues --- 0.00618 0.00652 0.00918 0.01161 0.01359 Eigenvalues --- 0.01399 0.01551 0.01625 0.01831 0.01977 Eigenvalues --- 0.02011 0.02069 0.02153 0.02180 0.02197 Eigenvalues --- 0.02229 0.02281 0.02325 0.02338 0.02429 Eigenvalues --- 0.02452 0.02544 0.02602 0.02700 0.02754 Eigenvalues --- 0.02804 0.02866 0.02997 0.03189 0.03247 Eigenvalues --- 0.03383 0.03544 0.03767 0.03861 0.04020 Eigenvalues --- 0.04165 0.04393 0.04452 0.04466 0.04710 Eigenvalues --- 0.04829 0.05001 0.05017 0.05088 0.05122 Eigenvalues --- 0.05159 0.05239 0.05416 0.05452 0.05493 Eigenvalues --- 0.05521 0.05529 0.05613 0.05636 0.05680 Eigenvalues --- 0.05744 0.05918 0.05995 0.06123 0.06361 Eigenvalues --- 0.06649 0.06745 0.07133 0.07260 0.07650 Eigenvalues --- 0.07867 0.07900 0.08232 0.08409 0.08565 Eigenvalues --- 0.09917 0.10180 0.10710 0.11064 0.11165 Eigenvalues --- 0.11866 0.12046 0.12308 0.13359 0.13733 Eigenvalues --- 0.14166 0.14280 0.14488 0.14520 0.15186 Eigenvalues --- 0.15296 0.15350 0.15566 0.15922 0.15952 Eigenvalues --- 0.15986 0.15996 0.15999 0.16000 0.16001 Eigenvalues --- 0.16008 0.16019 0.16036 0.16072 0.16092 Eigenvalues --- 0.16325 0.16424 0.16716 0.16896 0.17158 Eigenvalues --- 0.17876 0.18516 0.19023 0.19238 0.19540 Eigenvalues --- 0.19924 0.20156 0.20443 0.21058 0.21515 Eigenvalues --- 0.21569 0.21828 0.21928 0.22222 0.22535 Eigenvalues --- 0.22903 0.23100 0.23326 0.23446 0.23558 Eigenvalues --- 0.24158 0.24381 0.24480 0.24909 0.24967 Eigenvalues --- 0.25008 0.25021 0.25121 0.25412 0.25580 Eigenvalues --- 0.26154 0.26841 0.27574 0.27999 0.28069 Eigenvalues --- 0.28287 0.29053 0.29483 0.30464 0.33825 Eigenvalues --- 0.33926 0.34067 0.34095 0.34106 0.34216 Eigenvalues --- 0.34244 0.34279 0.34322 0.34346 0.34377 Eigenvalues --- 0.34448 0.34484 0.34544 0.34639 0.35961 Eigenvalues --- 0.36961 0.37270 0.38417 0.38577 0.39586 Eigenvalues --- 0.39805 0.40357 0.41016 0.41501 0.42564 Eigenvalues --- 0.43199 0.43895 0.44347 0.44572 0.45905 Eigenvalues --- 0.48393 0.48542 0.48933 0.49600 0.50051 Eigenvalues --- 0.50372 0.50543 0.50980 0.51360 0.51820 Eigenvalues --- 0.51992 0.52704 0.53084 0.53362 0.54685 Eigenvalues --- 0.55396 0.56001 0.56095 0.56672 0.57420 Eigenvalues --- 0.58711 0.60845 0.61095 0.61154 0.61923 Eigenvalues --- 0.63111 0.64414 0.65174 0.71274 0.76674 Eigenvalues --- 0.76810 0.76846 0.78023 0.84847 0.91298 Eigenvalues --- 0.92719 0.94508 0.95019 0.96304 0.99219 Eigenvalues --- 0.99376 0.99616 1.00210 1.00927 1.01200 Eigenvalues --- 1.40920 2.86905 10.417211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.150222 Eigenvector: 1 R1 0.00521 R2 -0.00136 R3 0.00607 R4 0.00777 R5 -0.00014 R6 -0.00232 R7 0.00056 R8 -0.00767 R9 0.00855 R10 -0.00331 R11 -0.00972 R12 0.00342 R13 -0.00342 R14 -0.00110 R15 -0.00253 R16 -0.00026 R17 0.00052 R18 0.00049 R19 -0.00018 R20 0.00511 R21 0.00679 R22 0.00838 R23 0.00922 R24 -0.00066 R25 0.00312 R26 0.01761 R27 0.00016 R28 -0.00156 R29 -0.00344 R30 0.00017 R31 0.00050 R32 0.00367 R33 0.00804 R34 -0.00388 R35 0.00701 R36 0.00010 R37 0.00467 R38 -0.00204 R39 0.00018 R40 -0.00040 R41 0.00448 R42 0.00696 R43 -0.00028 R44 -0.00097 R45 0.01199 R46 -0.00095 R47 -0.01216 R48 -0.00019 R49 0.00319 R50 0.00647 R51 0.00549 R52 0.03608 R53 -0.01308 R54 0.00723 R55 0.00757 R56 -0.01560 R57 0.02473 R58 0.00292 R59 0.02545 R60 0.01348 R61 0.00058 R62 0.00458 R63 0.00830 R64 -0.00575 R65 0.00629 R66 -0.01164 R67 0.00171 R68 0.00210 R69 -0.00427 R70 0.00513 R71 -0.00275 R72 0.00215 R73 0.00093 R74 0.00365 R75 0.00361 R76 0.00438 R77 0.00044 R78 -0.00853 R79 -0.00683 R80 0.01140 R81 -0.00732 R82 -0.01518 A1 -0.00015 A2 0.00109 A3 -0.00045 A4 0.01136 A5 -0.01650 A6 0.00518 A7 -0.00584 A8 -0.00077 A9 0.00940 A10 0.00856 A11 0.00068 A12 -0.00935 A13 -0.00078 A14 0.00900 A15 -0.00841 A16 -0.00223 A17 -0.00416 A18 0.00635 A19 0.00175 A20 -0.00835 A21 0.00662 A22 -0.01739 A23 0.01212 A24 0.00504 A25 -0.00564 A26 0.00383 A27 0.00183 A28 -0.00712 A29 0.00727 A30 0.00009 A31 -0.00233 A32 0.00534 A33 0.00237 A34 -0.00315 A35 0.00534 A36 -0.00716 A37 0.00801 A38 0.01351 A39 -0.00794 A40 0.00541 A41 -0.02714 A42 0.00987 A43 -0.00902 A44 -0.02043 A45 0.03696 A46 0.01588 A47 -0.00777 A48 -0.01952 A49 -0.02076 A50 -0.01974 A51 -0.00764 A52 0.00998 A53 0.03688 A54 0.00050 A55 -0.00232 A56 0.00809 A57 -0.00009 A58 0.03107 A59 -0.03600 A60 0.00192 A61 -0.00791 A62 -0.02587 A63 0.01305 A64 0.01705 A65 0.00220 A66 0.00251 A67 0.03634 A68 0.01313 A69 -0.00151 A70 -0.02251 A71 -0.00869 A72 -0.01592 A73 0.00849 A74 0.00431 A75 -0.03330 A76 -0.05184 A77 0.00579 A78 0.06587 A79 0.01651 A80 -0.00668 A81 -0.00131 A82 0.03400 A83 -0.02078 A84 -0.02308 A85 -0.00400 A86 -0.00463 A87 -0.03735 A88 0.01870 A89 0.02076 A90 0.00442 A91 0.00077 A92 -0.00957 A93 0.03797 A94 0.03740 A95 -0.00488 A96 -0.06222 A97 -0.00365 A98 0.00328 A99 -0.00245 A100 -0.00324 A101 0.01429 A102 -0.00914 A103 -0.01133 A104 -0.02000 A105 0.03640 A106 0.00124 A107 0.00277 A108 0.01323 A109 -0.01738 A110 -0.01681 A111 -0.01759 A112 -0.00629 A113 -0.00417 A114 0.00255 A115 0.00875 A116 -0.00568 A117 0.03611 A118 -0.02402 A119 0.01007 A120 -0.06345 A121 0.00239 A122 0.07242 A123 0.01814 A124 -0.09275 A125 -0.01573 A126 0.00546 A127 0.01282 A128 0.00985 A129 -0.00300 A130 -0.01038 A131 0.01094 A132 0.00229 A133 0.00009 A134 -0.00235 A135 -0.02938 A136 0.02119 A137 -0.00358 A138 0.04226 A139 0.02959 A140 -0.01016 A141 0.02390 A142 -0.08148 D1 -0.02202 D2 0.03196 D3 0.02348 D4 -0.03027 D5 -0.02064 D6 0.04475 D7 0.05050 D8 0.04706 D9 -0.01422 D10 -0.01766 D11 -0.01666 D12 0.00404 D13 0.03038 D14 0.05108 D15 0.01910 D16 0.03877 D17 -0.04003 D18 -0.02036 D19 -0.05910 D20 -0.00277 D21 -0.00692 D22 -0.03227 D23 -0.02285 D24 -0.01391 D25 -0.00179 D26 0.00714 D27 0.00135 D28 -0.01758 D29 -0.03493 D30 -0.00153 D31 -0.01507 D32 0.01834 D33 -0.00117 D34 0.00718 D35 -0.00731 D36 0.00104 D37 -0.01704 D38 -0.01859 D39 -0.01879 D40 -0.01089 D41 -0.01244 D42 -0.01264 D43 0.01934 D44 -0.00514 D45 0.01163 D46 -0.01285 D47 -0.01678 D48 -0.02873 D49 0.00861 D50 -0.00334 D51 0.01456 D52 0.02753 D53 -0.01051 D54 0.00246 D55 0.00034 D56 -0.00739 D57 0.01240 D58 0.00467 D59 0.01052 D60 0.00869 D61 0.01402 D62 -0.00218 D63 -0.00400 D64 0.00133 D65 -0.03787 D66 0.05056 D67 -0.03025 D68 0.05818 D69 -0.01880 D70 0.00840 D71 -0.01825 D72 0.00319 D73 0.03039 D74 0.00374 D75 0.00595 D76 0.03314 D77 0.00650 D78 -0.00096 D79 -0.02847 D80 -0.01333 D81 -0.01930 D82 -0.04681 D83 -0.03167 D84 0.00464 D85 -0.02287 D86 -0.00773 D87 0.05199 D88 0.03545 D89 0.03348 D90 -0.01228 D91 -0.03883 D92 -0.04310 D93 -0.03110 D94 -0.05764 D95 -0.06191 D96 -0.04833 D97 -0.07487 D98 -0.07914 D99 0.05917 D100 0.08771 D101 0.04908 D102 0.06924 D103 0.09777 D104 0.05914 D105 0.07860 D106 0.10713 D107 0.06851 D108 0.20235 D109 0.21392 D110 0.21429 D111 0.03966 D112 0.06450 D113 0.00796 D114 0.01169 D115 0.03653 D116 -0.02001 D117 0.06037 D118 0.08521 D119 0.02867 D120 0.01951 D121 0.02626 D122 -0.00845 D123 0.04472 D124 0.01834 D125 0.04010 D126 0.06364 D127 0.03726 D128 0.05901 D129 0.03830 D130 0.01192 D131 0.03368 D132 -0.04199 D133 -0.01023 D134 -0.03057 D135 -0.09147 D136 -0.08678 D137 -0.04582 D138 -0.07397 D139 -0.06928 D140 -0.02833 D141 -0.08904 D142 -0.08436 D143 -0.04340 D144 0.01958 D145 0.01843 D146 0.04180 D147 -0.11994 D148 -0.13991 D149 -0.11746 D150 -0.16124 D151 -0.18121 D152 -0.15875 D153 -0.12315 D154 -0.14312 D155 -0.12067 D156 -0.05011 D157 -0.01346 D158 -0.05544 D159 0.09421 D160 0.08790 D161 0.07393 D162 0.06762 D163 0.09505 D164 0.08874 D165 -0.00078 D166 0.00274 D167 0.02569 D168 -0.04716 D169 -0.06319 D170 -0.00785 D171 -0.02388 D172 -0.02764 D173 -0.04367 D174 -0.02427 D175 -0.03153 D176 -0.04683 D177 0.11913 D178 0.13391 D179 0.09472 D180 0.10683 D181 0.12601 D182 0.13060 D183 -0.01731 D184 -0.02132 D185 -0.02121 D186 0.00983 D187 0.01103 D188 0.00171 D189 0.02302 D190 0.01644 D191 -0.00697 D192 0.08760 D193 0.06698 D194 0.13502 D195 -0.13423 D196 -0.14807 D197 -0.14439 D198 -0.11243 D199 -0.12739 D200 -0.10462 D201 -0.16555 D202 -0.19103 D203 -0.14700 D204 -0.07638 D205 -0.07896 D206 -0.08491 D207 0.02963 D208 0.05667 D209 -0.00569 Cosine: 0.469 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.69817 -0.38799 -0.30397 -0.00620 Cosine: 0.941 > 0.710 Length: 1.128 GDIIS step was calculated using 4 of the last 49 vectors. Maximum step size ( 0.531) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.08318410 RMS(Int)= 0.00130906 Iteration 2 RMS(Cart)= 0.00758673 RMS(Int)= 0.00014445 Iteration 3 RMS(Cart)= 0.00001303 RMS(Int)= 0.00014441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014441 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05619 -0.00005 0.00020 0.00001 0.00021 2.05640 R2 2.04062 -0.00017 -0.00024 -0.00078 -0.00102 2.03960 R3 2.05270 -0.00009 0.00024 0.00001 0.00026 2.05296 R4 2.04216 -0.00009 0.00049 0.00002 0.00050 2.04266 R5 2.05116 -0.00009 0.00007 0.00012 0.00019 2.05135 R6 2.08359 0.00003 0.00027 0.00037 0.00064 2.08423 R7 2.09419 -0.00005 -0.00012 -0.00021 -0.00033 2.09386 R8 2.07879 0.00005 0.00010 0.00053 0.00063 2.07942 R9 2.07679 -0.00005 -0.00010 -0.00022 -0.00032 2.07648 R10 2.06825 -0.00001 0.00009 0.00034 0.00044 2.06869 R11 2.07408 -0.00008 0.00007 0.00013 0.00020 2.07428 R12 2.07042 -0.00004 -0.00028 -0.00082 -0.00111 2.06932 R13 2.07122 0.00002 -0.00050 0.00038 -0.00012 2.07109 R14 2.06923 -0.00011 -0.00039 -0.00088 -0.00127 2.06795 R15 2.07418 -0.00012 -0.00028 -0.00106 -0.00134 2.07283 R16 2.06553 -0.00005 -0.00025 -0.00031 -0.00056 2.06497 R17 2.06611 0.00010 0.00013 0.00023 0.00036 2.06647 R18 2.06449 -0.00005 0.00007 -0.00019 -0.00012 2.06437 R19 2.06456 0.00008 0.00029 0.00054 0.00083 2.06539 R20 1.91013 -0.00013 0.00014 0.00007 0.00021 1.91034 R21 1.91790 0.00049 -0.00001 0.00184 0.00183 1.91972 R22 1.91262 -0.00031 -0.00002 -0.00061 -0.00062 1.91200 R23 1.91035 -0.00040 -0.00001 -0.00078 -0.00079 1.90956 R24 1.85176 0.00006 0.00015 0.00034 0.00049 1.85225 R25 1.84516 -0.00002 -0.00027 -0.00004 -0.00031 1.84486 R26 1.86972 0.00070 -0.00054 0.00221 0.00167 1.87139 R27 2.53124 0.00011 -0.00033 0.00007 -0.00026 2.53098 R28 2.53545 -0.00005 -0.00008 -0.00014 -0.00022 2.53523 R29 2.46867 -0.00039 -0.00010 -0.00044 -0.00055 2.46812 R30 2.61552 -0.00050 -0.00017 -0.00077 -0.00093 2.61459 R31 2.63402 -0.00018 0.00026 -0.00016 0.00010 2.63412 R32 2.66555 0.00008 0.00051 0.00040 0.00091 2.66646 R33 2.61817 -0.00011 0.00064 -0.00004 0.00057 2.61874 R34 2.52328 0.00005 -0.00013 0.00005 -0.00008 2.52320 R35 2.63419 -0.00035 0.00016 -0.00028 -0.00010 2.63409 R36 2.54553 0.00044 -0.00003 0.00102 0.00098 2.54652 R37 2.56371 -0.00064 0.00003 -0.00018 -0.00014 2.56357 R38 2.53107 -0.00000 0.00012 0.00018 0.00031 2.53138 R39 2.85660 -0.00006 0.00044 0.00021 0.00064 2.85724 R40 2.65154 -0.00019 -0.00063 -0.00110 -0.00172 2.64982 R41 2.55707 -0.00009 0.00049 0.00023 0.00071 2.55778 R42 2.60236 -0.00024 -0.00078 -0.00128 -0.00205 2.60032 R43 2.80064 -0.00001 -0.00038 -0.00004 -0.00042 2.80023 R44 2.87110 -0.00012 0.00044 0.00011 0.00053 2.87162 R45 2.61809 -0.00088 -0.00064 -0.00148 -0.00212 2.61596 R46 2.32536 0.00012 0.00044 0.00028 0.00072 2.32608 R47 2.94080 -0.00087 0.00054 -0.00379 -0.00327 2.93753 R48 2.92064 -0.00014 -0.00222 -0.00425 -0.00680 2.91384 R49 2.65385 0.00006 0.00039 -0.00013 0.00026 2.65411 R50 2.91527 0.00068 0.00241 0.00106 0.00350 2.91877 R51 2.89536 0.00025 0.00141 0.00026 0.00169 2.89704 R52 2.65865 0.00044 -0.00037 0.00050 0.00013 2.65879 R53 2.89936 0.00004 -0.00075 0.00099 0.00056 2.89992 R54 2.71123 -0.00050 0.00050 0.00012 0.00063 2.71186 R55 2.92168 0.00035 -0.00138 -0.00194 -0.00335 2.91833 R56 2.66986 -0.00035 -0.00085 -0.00153 -0.00238 2.66747 R57 2.88231 -0.00003 0.00325 0.00201 0.00526 2.88757 R58 2.70878 -0.00017 0.00168 0.00222 0.00373 2.71251 R59 2.88237 -0.00011 -0.00081 -0.00288 -0.00369 2.87868 R60 2.71377 0.00005 0.00020 0.00003 0.00023 2.71401 R61 2.72643 -0.00093 0.00138 -0.00030 0.00108 2.72751 R62 2.68897 -0.00015 0.00073 0.00181 0.00275 2.69172 R63 2.79017 0.00041 0.00130 0.00419 0.00549 2.79566 R64 2.68977 -0.00007 -0.00142 -0.00091 -0.00237 2.68740 R65 2.73668 -0.00056 -0.00011 -0.00109 -0.00120 2.73548 R66 2.75645 -0.00035 -0.00001 -0.00081 -0.00082 2.75563 R67 3.02688 0.00024 -0.00013 0.00004 -0.00009 3.02679 R68 1.83713 0.00001 0.00009 0.00024 0.00033 1.83746 R69 3.03312 0.00066 0.00009 0.00073 0.00082 3.03394 R70 1.83733 -0.00009 0.00021 0.00007 0.00028 1.83761 R71 3.01249 0.00042 -0.00017 0.00016 -0.00001 3.01249 R72 1.83695 -0.00000 -0.00003 0.00027 0.00024 1.83718 R73 3.03751 0.00009 0.00006 0.00011 0.00017 3.03768 R74 1.83629 -0.00011 0.00019 0.00010 0.00029 1.83658 R75 2.81178 -0.00017 -0.00007 -0.00008 -0.00014 2.81164 R76 2.78904 0.00061 0.00025 0.00134 0.00159 2.79064 R77 2.79210 -0.00025 0.00015 0.00011 0.00026 2.79236 R78 3.02523 -0.00008 0.00094 0.00106 0.00200 3.02723 R79 3.02635 -0.00110 -0.00017 -0.00164 -0.00182 3.02453 R80 3.01172 -0.00015 -0.00090 -0.00120 -0.00209 3.00963 R81 3.08222 0.00010 0.00188 0.00265 0.00453 3.08676 R82 3.09893 0.00022 0.00001 0.00109 0.00111 3.10003 A1 2.02009 0.00003 -0.00019 0.00010 -0.00009 2.02000 A2 2.01139 0.00004 -0.00021 0.00016 -0.00005 2.01134 A3 2.25166 -0.00008 0.00041 -0.00026 0.00015 2.25181 A4 2.15916 0.00023 0.00152 0.00258 0.00407 2.16323 A5 2.14326 -0.00025 -0.00145 -0.00242 -0.00390 2.13936 A6 1.98076 0.00002 -0.00005 -0.00017 -0.00019 1.98057 A7 2.03618 0.00010 -0.00023 0.00071 0.00047 2.03664 A8 1.93262 -0.00008 -0.00013 -0.00073 -0.00088 1.93174 A9 2.31282 -0.00002 0.00072 0.00008 0.00078 2.31361 A10 2.21031 0.00011 0.00020 0.00001 0.00020 2.21051 A11 1.83601 -0.00008 -0.00015 0.00030 0.00017 1.83618 A12 2.23685 -0.00002 -0.00006 -0.00029 -0.00038 2.23647 A13 2.06137 -0.00023 0.00006 -0.00124 -0.00119 2.06018 A14 2.13817 -0.00015 0.00067 0.00015 0.00082 2.13899 A15 2.08360 0.00038 -0.00071 0.00106 0.00036 2.08395 A16 2.06290 0.00009 0.00003 0.00050 0.00053 2.06343 A17 2.06554 0.00002 0.00003 0.00017 0.00019 2.06574 A18 2.15471 -0.00011 -0.00006 -0.00065 -0.00070 2.15401 A19 2.14739 -0.00008 0.00072 -0.00026 0.00043 2.14781 A20 1.99962 -0.00004 -0.00025 0.00015 -0.00013 1.99949 A21 2.13617 0.00012 -0.00047 0.00011 -0.00033 2.13584 A22 2.07585 -0.00019 0.00069 -0.00015 0.00052 2.07637 A23 2.03932 0.00002 -0.00031 0.00014 -0.00019 2.03913 A24 2.16796 0.00017 -0.00038 0.00002 -0.00033 2.16763 A25 2.02733 0.00005 -0.00073 0.00033 -0.00041 2.02692 A26 2.12052 -0.00009 -0.00027 -0.00052 -0.00078 2.11974 A27 2.13533 0.00003 0.00100 0.00019 0.00119 2.13652 A28 2.01459 0.00019 -0.00022 0.00066 0.00044 2.01503 A29 2.16226 -0.00018 0.00052 -0.00052 -0.00001 2.16226 A30 2.10579 -0.00002 -0.00024 -0.00014 -0.00038 2.10541 A31 1.82966 0.00005 -0.00044 0.00057 0.00013 1.82979 A32 1.92174 -0.00006 -0.00073 -0.00172 -0.00245 1.91930 A33 1.92822 0.00000 0.00009 -0.00007 0.00002 1.92824 A34 1.92258 -0.00000 0.00112 0.00115 0.00227 1.92485 A35 1.94225 -0.00002 0.00007 -0.00039 -0.00031 1.94194 A36 1.91788 0.00003 -0.00012 0.00043 0.00029 1.91817 A37 1.92493 0.00001 0.00188 0.00687 0.00909 1.93402 A38 1.94925 -0.00007 -0.00043 0.00135 0.00128 1.95053 A39 1.94168 0.00001 0.00054 0.00207 0.00238 1.94406 A40 1.77630 0.00007 -0.00072 -0.00457 -0.00643 1.76987 A41 1.97492 -0.00032 -0.00055 -0.00434 -0.00462 1.97030 A42 1.89075 0.00031 -0.00090 -0.00210 -0.00269 1.88805 A43 1.89239 -0.00043 0.00076 0.00163 0.00241 1.89480 A44 1.90961 0.00009 0.00102 0.00614 0.00716 1.91677 A45 1.87815 0.00010 -0.00027 0.00171 0.00142 1.87957 A46 1.75652 -0.00001 0.00173 -0.00153 0.00000 1.75652 A47 2.02751 0.00047 -0.00111 -0.00038 -0.00145 2.02605 A48 1.99468 -0.00026 -0.00183 -0.00696 -0.00868 1.98599 A49 1.91814 -0.00016 0.00024 0.00225 0.00256 1.92070 A50 1.93688 0.00002 -0.00068 0.00254 0.00196 1.93883 A51 1.89639 0.00009 -0.00100 -0.00251 -0.00364 1.89275 A52 1.80346 -0.00007 -0.00076 -0.00566 -0.00696 1.79650 A53 2.01818 -0.00031 0.00395 0.00215 0.00632 2.02450 A54 1.88924 0.00043 -0.00186 0.00134 -0.00025 1.88899 A55 1.96059 -0.00010 -0.00010 -0.00050 -0.00054 1.96004 A56 1.95507 -0.00006 -0.00163 -0.00195 -0.00347 1.95160 A57 1.95243 -0.00013 0.00062 0.00219 0.00276 1.95519 A58 1.76358 -0.00003 0.00114 -0.00249 -0.00158 1.76200 A59 1.94548 0.00002 0.00175 -0.00497 -0.00314 1.94234 A60 1.87689 0.00032 -0.00186 0.00755 0.00570 1.88260 A61 1.88995 0.00005 0.00254 0.00347 0.00619 1.89614 A62 1.91724 0.00023 -0.00209 -0.00262 -0.00495 1.91229 A63 1.90656 -0.00014 -0.00158 -0.00420 -0.00554 1.90101 A64 1.98483 -0.00032 0.00223 0.00147 0.00407 1.98890 A65 1.87846 0.00022 -0.00096 -0.00234 -0.00427 1.87418 A66 1.88541 -0.00006 -0.00028 0.00392 0.00404 1.88945 A67 1.90056 -0.00026 -0.00155 -0.00290 -0.00444 1.89612 A68 1.89949 0.00007 0.00108 -0.00107 -0.00004 1.89945 A69 1.90221 0.00036 -0.00323 0.00105 -0.00213 1.90008 A70 1.99279 0.00093 -0.00140 -0.00250 -0.00385 1.98893 A71 1.81558 -0.00011 0.00329 0.00384 0.00692 1.82250 A72 1.95026 -0.00100 0.00165 0.00176 0.00351 1.95377 A73 1.92586 -0.00022 0.00117 0.00147 0.00264 1.92850 A74 1.86634 0.00021 -0.00089 -0.00255 -0.00349 1.86285 A75 1.94368 0.00001 -0.00202 -0.00436 -0.00635 1.93733 A76 2.00783 0.00048 -0.00203 0.00185 -0.00002 2.00781 A77 1.82257 0.00026 0.00120 0.00153 0.00239 1.82497 A78 1.89870 -0.00077 0.00253 0.00192 0.00464 1.90334 A79 1.92116 -0.00030 0.00530 0.00237 0.00772 1.92888 A80 1.91167 -0.00025 -0.00121 -0.00303 -0.00428 1.90739 A81 1.89945 0.00013 -0.00202 -0.00151 -0.00348 1.89596 A82 1.95420 0.00082 -0.00442 0.00099 -0.00332 1.95088 A83 1.86755 -0.00020 0.00245 -0.00186 0.00030 1.86785 A84 1.90865 -0.00022 -0.00003 0.00304 0.00314 1.91178 A85 1.91128 -0.00005 0.00021 -0.00004 0.00014 1.91142 A86 1.93731 -0.00027 0.00241 0.00013 0.00253 1.93983 A87 1.85183 0.00014 -0.00044 -0.00134 -0.00178 1.85005 A88 1.94105 0.00038 0.00109 0.00491 0.00599 1.94704 A89 1.91174 -0.00019 -0.00084 -0.00059 -0.00142 1.91033 A90 1.90843 -0.00002 -0.00255 -0.00341 -0.00595 1.90248 A91 1.91935 0.00020 -0.00109 -0.00099 -0.00209 1.91726 A92 1.93098 -0.00105 0.00042 0.00204 0.00245 1.93344 A93 1.86464 -0.00043 -0.00167 -0.00213 -0.00383 1.86082 A94 1.93210 0.00033 -0.00100 -0.00362 -0.00463 1.92747 A95 1.89613 -0.00044 -0.00142 -0.00128 -0.00271 1.89342 A96 1.91914 0.00138 0.00476 0.00604 0.01079 1.92993 A97 1.93844 -0.00002 -0.00014 0.00003 -0.00010 1.93833 A98 2.06753 0.00012 -0.00014 0.00079 0.00064 2.06817 A99 1.83009 0.00000 0.00007 0.00054 0.00061 1.83070 A100 1.84482 0.00014 0.00041 0.00004 0.00038 1.84520 A101 2.21060 -0.00051 0.00052 0.00155 0.00191 2.21250 A102 2.17739 0.00035 0.00277 0.00181 0.00445 2.18184 A103 2.04774 -0.00011 0.00091 0.00079 0.00163 2.04937 A104 2.13432 -0.00003 0.00119 0.00396 0.00502 2.13933 A105 2.05514 0.00019 -0.00076 0.00139 0.00047 2.05561 A106 2.04937 0.00010 -0.00086 0.00016 -0.00071 2.04865 A107 2.03107 -0.00003 -0.00016 -0.00161 -0.00178 2.02928 A108 2.07562 0.00002 -0.00138 0.00170 0.00031 2.07593 A109 2.01974 0.00008 0.00253 0.00405 0.00632 2.02605 A110 1.99494 0.00014 0.00224 0.00367 0.00569 2.00063 A111 2.09394 0.00007 0.00290 0.00405 0.00674 2.10068 A112 1.95079 -0.00005 0.00013 -0.00017 -0.00004 1.95075 A113 1.95195 -0.00006 0.00043 0.00058 0.00101 1.95296 A114 1.99133 0.00009 -0.00068 0.00104 0.00036 1.99169 A115 1.91054 -0.00010 -0.00043 -0.00091 -0.00134 1.90920 A116 1.94108 -0.00044 0.00147 0.00045 0.00043 1.94151 A117 1.91706 0.00045 0.00070 0.00238 0.00254 1.91961 A118 1.85880 -0.00002 0.00041 0.00031 0.00073 1.85952 A119 1.89387 0.00001 -0.00272 -0.00015 -0.00287 1.89100 A120 1.89634 0.00015 0.00575 -0.00066 0.00509 1.90143 A121 2.12791 -0.00071 0.00214 0.00355 0.00569 2.13360 A122 2.13895 -0.00018 0.00467 -0.00125 0.00342 2.14237 A123 2.13332 0.00086 0.00175 -0.00436 -0.00261 2.13070 A124 2.19140 0.00079 -0.00383 -0.00307 -0.00690 2.18451 A125 1.79861 0.00014 -0.00004 0.00175 0.00171 1.80033 A126 2.01894 0.00015 -0.00045 -0.00046 -0.00091 2.01803 A127 1.78313 0.00003 0.00031 -0.00069 -0.00038 1.78275 A128 2.02225 -0.00004 0.00075 -0.00059 0.00016 2.02241 A129 1.78913 -0.00004 -0.00050 -0.00138 -0.00188 1.78725 A130 2.01722 -0.00023 -0.00010 0.00131 0.00121 2.01843 A131 1.99719 -0.00009 -0.00027 -0.00069 -0.00095 1.99624 A132 1.82322 0.00066 0.00263 0.00783 0.01046 1.83368 A133 1.77106 0.00050 -0.00024 -0.00298 -0.00323 1.76783 A134 2.05001 -0.00018 -0.00222 -0.00470 -0.00692 2.04309 A135 1.99623 0.00051 -0.00099 0.00276 0.00176 1.99799 A136 1.79247 -0.00140 0.00172 -0.00178 -0.00006 1.79241 A137 2.02775 0.00011 0.00101 0.00139 0.00239 2.03014 A138 1.82057 -0.00162 -0.00214 -0.00698 -0.00912 1.81145 A139 1.70554 -0.00060 0.00051 -0.00029 0.00023 1.70577 A140 2.05464 0.00043 -0.00091 0.00227 0.00135 2.05600 A141 2.01708 -0.00029 0.00018 -0.00019 -0.00002 2.01706 A142 1.79053 0.00188 0.00149 0.00311 0.00460 1.79514 D1 3.13363 -0.00004 0.00036 -0.00184 -0.00148 3.13215 D2 -0.01989 -0.00017 0.00158 -0.00142 0.00016 -0.01973 D3 -3.13680 -0.00006 -0.00110 0.00074 -0.00036 -3.13716 D4 0.01667 0.00007 -0.00232 0.00033 -0.00199 0.01468 D5 -3.11506 0.00004 -0.00240 -0.00676 -0.00917 -3.12423 D6 0.02595 -0.00001 0.00037 -0.00196 -0.00158 0.02437 D7 3.11056 -0.00003 0.00676 0.00393 0.01066 3.12121 D8 0.29484 -0.00007 -0.00501 -0.00699 -0.01198 0.28286 D9 -0.03045 0.00001 0.00401 -0.00083 0.00318 -0.02728 D10 -2.84617 -0.00002 -0.00775 -0.01175 -0.01946 -2.86563 D11 0.04098 0.00005 -0.00379 -0.00220 -0.00599 0.03498 D12 -3.09546 0.00007 0.00143 -0.00556 -0.00412 -3.09958 D13 3.13002 -0.00001 0.00191 -0.00124 0.00066 3.13068 D14 -0.00642 0.00001 0.00714 -0.00460 0.00254 -0.00388 D15 -0.04187 -0.00015 0.00282 0.00083 0.00365 -0.03822 D16 3.11044 -0.00018 0.00060 0.00425 0.00485 3.11529 D17 -3.11677 -0.00007 -0.00437 -0.00036 -0.00474 -3.12151 D18 0.03554 -0.00009 -0.00659 0.00306 -0.00354 0.03200 D19 -0.01146 0.00000 -0.00474 0.00409 -0.00066 -0.01212 D20 3.06641 -0.00007 0.00212 0.00527 0.00739 3.07380 D21 -0.01089 0.00010 0.00163 0.00238 0.00401 -0.00687 D22 3.12437 0.00007 -0.00478 0.00651 0.00172 3.12610 D23 0.02076 -0.00001 -0.00651 0.00322 -0.00328 0.01748 D24 2.84443 -0.00019 0.00441 0.01383 0.01826 2.86269 D25 -3.11557 0.00001 -0.00117 -0.00020 -0.00138 -3.11695 D26 -0.29189 -0.00017 0.00975 0.01040 0.02016 -0.27173 D27 0.01691 0.00010 -0.00016 -0.00001 -0.00017 0.01674 D28 -3.13505 0.00012 0.00200 -0.00332 -0.00132 -3.13637 D29 -2.94133 -0.00011 0.00673 0.00398 0.01070 -2.93063 D30 -0.33287 0.00009 0.00183 0.00446 0.00629 -0.32658 D31 0.21111 -0.00013 0.00448 0.00745 0.01192 0.22303 D32 2.81957 0.00006 -0.00042 0.00793 0.00751 2.82708 D33 0.00273 0.00002 0.00058 0.00179 0.00236 0.00510 D34 3.14097 0.00001 -0.00075 -0.00292 -0.00366 3.13731 D35 3.13688 0.00003 0.00162 0.00526 0.00687 -3.13943 D36 -0.00806 0.00002 0.00030 0.00055 0.00084 -0.00722 D37 -0.86869 -0.00004 0.00201 0.00187 0.00389 -0.86481 D38 1.14079 -0.00001 0.00171 0.00223 0.00394 1.14473 D39 -2.99647 -0.00002 0.00246 0.00281 0.00527 -2.99121 D40 2.28035 -0.00005 0.00097 -0.00160 -0.00063 2.27972 D41 -1.99335 -0.00002 0.00066 -0.00124 -0.00057 -1.99392 D42 0.15257 -0.00003 0.00141 -0.00067 0.00075 0.15333 D43 2.98552 0.00001 -0.00268 -0.00375 -0.00643 2.97910 D44 0.17256 -0.00021 -0.00701 -0.02523 -0.03227 0.14029 D45 -0.15297 0.00002 -0.00146 0.00059 -0.00087 -0.15385 D46 -2.96594 -0.00019 -0.00579 -0.02089 -0.02672 -2.99266 D47 -0.00542 -0.00001 0.00089 0.00233 0.00321 -0.00221 D48 3.13742 -0.00002 0.00051 0.00270 0.00319 3.14061 D49 -3.13607 0.00002 0.00185 0.00126 0.00311 -3.13296 D50 0.00677 -0.00000 0.00147 0.00163 0.00309 0.00986 D51 -2.97692 -0.00000 0.00150 -0.00276 -0.00126 -2.97818 D52 -0.14874 0.00017 0.00599 0.01823 0.02419 -0.12455 D53 0.15394 -0.00003 0.00055 -0.00171 -0.00115 0.15278 D54 2.98212 0.00014 0.00505 0.01928 0.02429 3.00641 D55 -3.11894 0.00000 -0.00767 -0.00716 -0.01483 -3.13377 D56 0.05791 0.00000 -0.00944 -0.00735 -0.01678 0.04112 D57 0.02140 0.00002 -0.00729 -0.00753 -0.01481 0.00658 D58 -3.08494 0.00002 -0.00906 -0.00772 -0.01677 -3.10171 D59 -2.27501 0.00007 -0.00130 0.00153 0.00023 -2.27477 D60 1.98320 0.00002 -0.00085 0.00111 0.00025 1.98345 D61 -0.15109 0.00002 -0.00224 -0.00039 -0.00262 -0.15371 D62 0.86791 0.00005 -0.00170 0.00192 0.00022 0.86813 D63 -1.15707 0.00000 -0.00125 0.00150 0.00024 -1.15683 D64 2.99182 -0.00000 -0.00264 0.00000 -0.00264 2.98919 D65 2.94989 0.00016 0.00248 0.00500 0.00753 2.95742 D66 0.43467 -0.00032 -0.01032 -0.01513 -0.02551 0.40916 D67 -0.22572 0.00015 0.00420 0.00517 0.00943 -0.21629 D68 -2.74094 -0.00033 -0.00860 -0.01495 -0.02362 -2.76456 D69 -0.52546 0.00003 -0.01061 -0.04032 -0.05089 -0.57636 D70 -2.59351 0.00012 -0.00952 -0.04126 -0.05059 -2.64411 D71 1.62893 -0.00021 -0.00880 -0.04024 -0.04890 1.58003 D72 1.54537 -0.00001 -0.01066 -0.03818 -0.04889 1.49648 D73 -0.52268 0.00008 -0.00957 -0.03913 -0.04859 -0.57127 D74 -2.58342 -0.00025 -0.00886 -0.03810 -0.04690 -2.63032 D75 -2.71301 0.00025 -0.01238 -0.04519 -0.05771 -2.77072 D76 1.50212 0.00033 -0.01129 -0.04614 -0.05741 1.44472 D77 -0.55862 0.00001 -0.01057 -0.04511 -0.05572 -0.61433 D78 -1.88840 0.00008 0.01912 0.06184 0.08075 -1.80765 D79 0.24788 0.00020 0.01978 0.06201 0.08170 0.32958 D80 2.33570 0.00009 0.02014 0.06622 0.08633 2.42203 D81 2.34138 0.00006 0.01753 0.05579 0.07320 2.41458 D82 -1.80551 0.00019 0.01818 0.05595 0.07414 -1.73137 D83 0.28231 0.00007 0.01855 0.06016 0.07877 0.36108 D84 0.25597 0.00026 0.01890 0.06389 0.08273 0.33870 D85 2.39226 0.00038 0.01955 0.06405 0.08367 2.47593 D86 -1.80311 0.00027 0.01992 0.06826 0.08830 -1.71480 D87 -0.86332 0.00026 -0.01149 -0.00802 -0.01951 -0.88283 D88 1.31518 0.00004 -0.00899 -0.00056 -0.00906 1.30612 D89 -3.01228 0.00013 -0.01069 -0.00964 -0.02082 -3.03310 D90 0.74813 -0.00008 -0.01139 0.00042 -0.01098 0.73715 D91 -1.33835 0.00005 -0.01011 0.00438 -0.00575 -1.34410 D92 2.95522 -0.00031 -0.00924 -0.00102 -0.01023 2.94499 D93 2.75133 -0.00013 -0.00920 0.00716 -0.00212 2.74921 D94 0.66486 -0.00000 -0.00791 0.01112 0.00311 0.66796 D95 -1.32476 -0.00036 -0.00704 0.00572 -0.00137 -1.32613 D96 -1.36835 -0.00019 -0.01086 -0.00282 -0.01372 -1.38207 D97 2.82836 -0.00006 -0.00958 0.00114 -0.00849 2.81988 D98 0.83874 -0.00043 -0.00871 -0.00426 -0.01297 0.82578 D99 -2.96932 0.00007 0.01054 0.01551 0.02600 -2.94333 D100 -0.84268 0.00061 0.00981 0.01028 0.02009 -0.82260 D101 1.28750 -0.00017 0.01327 0.01366 0.02695 1.31445 D102 1.32367 0.00052 0.00850 0.01217 0.02067 1.34434 D103 -2.83287 0.00106 0.00777 0.00694 0.01476 -2.81812 D104 -0.70269 0.00027 0.01123 0.01032 0.02162 -0.68107 D105 -0.86226 0.00009 0.00970 0.01750 0.02716 -0.83510 D106 1.26438 0.00062 0.00897 0.01227 0.02124 1.28563 D107 -2.88862 -0.00016 0.01243 0.01565 0.02811 -2.86051 D108 2.54618 0.00019 -0.00125 -0.02644 -0.02769 2.51848 D109 -1.61297 0.00002 -0.00122 -0.02325 -0.02443 -1.63740 D110 0.42173 0.00017 -0.00116 -0.03098 -0.03218 0.38955 D111 2.73183 0.00016 -0.00139 0.00852 0.00723 2.73906 D112 0.61876 -0.00029 0.00033 0.00943 0.00981 0.62857 D113 -1.46093 0.00022 -0.00249 0.00499 0.00245 -1.45848 D114 -1.49638 -0.00005 -0.00186 0.00919 0.00726 -1.48912 D115 2.67375 -0.00051 -0.00014 0.01010 0.00984 2.68358 D116 0.59405 0.00000 -0.00296 0.00566 0.00248 0.59653 D117 0.65228 -0.00023 0.00140 0.00925 0.01069 0.66296 D118 -1.46078 -0.00069 0.00312 0.01016 0.01326 -1.44752 D119 2.74271 -0.00018 0.00031 0.00573 0.00590 2.74861 D120 1.14237 0.00046 0.01250 0.04055 0.05304 1.19541 D121 -1.02340 0.00083 0.01011 0.03801 0.04794 -0.97546 D122 -3.03587 0.00080 0.00999 0.04294 0.05313 -2.98274 D123 1.71346 0.00012 -0.00038 -0.02513 -0.02548 1.68798 D124 -0.41736 0.00009 0.00043 -0.02361 -0.02317 -0.44053 D125 -2.50840 0.00000 0.00147 -0.02672 -0.02527 -2.53366 D126 -2.47930 -0.00004 -0.00057 -0.02804 -0.02859 -2.50789 D127 1.67307 -0.00007 0.00024 -0.02652 -0.02628 1.64679 D128 -0.41797 -0.00015 0.00127 -0.02963 -0.02838 -0.44635 D129 -0.43864 0.00009 0.00120 -0.03185 -0.03065 -0.46929 D130 -2.56946 0.00006 0.00201 -0.03033 -0.02834 -2.59780 D131 1.62268 -0.00002 0.00304 -0.03344 -0.03044 1.59224 D132 1.24409 -0.00033 0.01739 0.03833 0.05571 1.29980 D133 -0.96745 -0.00012 0.01565 0.04121 0.05675 -0.91070 D134 -2.88538 -0.00026 0.01445 0.04250 0.05709 -2.82829 D135 0.97431 -0.00002 0.00126 0.00768 0.00890 0.98320 D136 3.10689 -0.00001 0.00396 0.01115 0.01509 3.12198 D137 -1.06283 -0.00002 0.00192 0.01131 0.01319 -1.04964 D138 -1.14687 -0.00004 -0.00204 0.00410 0.00172 -1.14514 D139 0.98572 -0.00003 0.00066 0.00757 0.00791 0.99363 D140 3.09918 -0.00004 -0.00138 0.00773 0.00602 3.10520 D141 3.05245 -0.00008 -0.00202 0.00343 0.00176 3.05422 D142 -1.09815 -0.00008 0.00068 0.00690 0.00796 -1.09020 D143 1.01531 -0.00008 -0.00136 0.00706 0.00606 1.02138 D144 -1.95668 -0.00021 -0.02364 -0.06155 -0.08506 -2.04175 D145 0.09163 -0.00009 -0.02201 -0.06099 -0.08305 0.00858 D146 2.24159 -0.00037 -0.02006 -0.05829 -0.07830 2.16329 D147 -2.36005 -0.00003 -0.01935 -0.05032 -0.06968 -2.42973 D148 1.79083 0.00021 -0.01756 -0.04799 -0.06555 1.72528 D149 -0.30444 -0.00034 -0.01819 -0.04798 -0.06617 -0.37061 D150 1.79591 -0.00038 -0.01718 -0.04409 -0.06134 1.73457 D151 -0.33640 -0.00015 -0.01539 -0.04176 -0.05720 -0.39361 D152 -2.43167 -0.00070 -0.01602 -0.04175 -0.05782 -2.48950 D153 -0.25856 -0.00016 -0.02160 -0.04861 -0.07015 -0.32872 D154 -2.39087 0.00008 -0.01980 -0.04627 -0.06602 -2.45689 D155 1.79704 -0.00047 -0.02044 -0.04627 -0.06664 1.73040 D156 -1.56376 -0.00008 -0.00899 -0.02891 -0.03789 -1.60165 D157 0.46144 -0.00028 -0.01054 -0.02983 -0.04045 0.42100 D158 2.61953 0.00022 -0.00928 -0.02939 -0.03864 2.58089 D159 -3.01894 -0.00029 -0.00435 -0.00041 -0.00474 -3.02368 D160 0.50718 -0.00025 -0.01769 -0.01299 -0.03069 0.47649 D161 -0.87373 -0.00009 -0.00487 0.00079 -0.00398 -0.87771 D162 2.65239 -0.00005 -0.01821 -0.01179 -0.02993 2.62246 D163 1.16312 -0.00001 -0.00284 0.00519 0.00227 1.16540 D164 -1.59395 0.00004 -0.01617 -0.00739 -0.02367 -1.61762 D165 1.64380 0.00004 0.01646 0.03497 0.05141 1.69521 D166 -0.43460 0.00014 0.01539 0.03455 0.05011 -0.38449 D167 -2.58673 -0.00017 0.01576 0.03046 0.04626 -2.54047 D168 1.86476 0.00010 0.01396 0.03727 0.05124 1.91600 D169 -0.94688 -0.00007 0.00931 0.01580 0.02510 -0.92179 D170 -2.28219 0.00010 0.01686 0.03882 0.05581 -2.22637 D171 1.18935 -0.00007 0.01221 0.01736 0.02967 1.21902 D172 -0.21539 0.00022 0.01717 0.03909 0.05617 -0.15922 D173 -3.02703 0.00005 0.01252 0.01763 0.03002 -2.99701 D174 2.05356 -0.00009 0.01260 0.03886 0.05142 2.10498 D175 -0.02189 0.00030 0.00603 0.03790 0.04398 0.02209 D176 -2.14193 -0.00044 0.00991 0.03608 0.04600 -2.09593 D177 2.42697 0.00005 -0.00415 0.01608 0.01192 2.43890 D178 0.36549 0.00013 -0.00372 0.01718 0.01347 0.37896 D179 -1.76567 -0.00020 -0.00290 0.01366 0.01076 -1.75491 D180 -2.02083 0.00101 -0.01438 -0.02510 -0.03949 -2.06031 D181 0.04910 0.00078 -0.01735 -0.02811 -0.04545 0.00365 D182 2.16606 0.00176 -0.01657 -0.02966 -0.04622 2.11983 D183 2.89753 -0.00018 -0.00456 -0.01481 -0.01937 2.87816 D184 0.67271 -0.00034 -0.00519 -0.01512 -0.02031 0.65240 D185 -1.53373 -0.00017 -0.00501 -0.01599 -0.02099 -1.55472 D186 -1.62549 -0.00010 -0.00085 -0.00158 -0.00242 -1.62791 D187 0.59723 0.00017 -0.00097 -0.00118 -0.00215 0.59509 D188 2.81036 -0.00017 -0.00101 -0.00094 -0.00195 2.80840 D189 3.13198 -0.00033 -0.00293 -0.00863 -0.01156 3.12042 D190 0.86646 -0.00056 -0.00195 -0.00828 -0.01024 0.85622 D191 -0.99234 0.00059 -0.00447 -0.00765 -0.01211 -1.00445 D192 0.15822 -0.00024 -0.01291 -0.02525 -0.03817 0.12006 D193 -2.13392 0.00051 -0.01058 -0.02327 -0.03386 -2.16777 D194 2.31380 -0.00095 -0.01186 -0.02500 -0.03686 2.27694 D195 -3.02073 -0.00012 0.01415 0.01850 0.03265 -2.98808 D196 -1.16145 0.00003 0.01406 0.01976 0.03381 -1.12764 D197 1.05490 -0.00019 0.01456 0.01878 0.03334 1.08824 D198 2.34553 -0.00078 -0.01751 -0.05998 -0.07751 2.26802 D199 0.11188 -0.00110 -0.01779 -0.06234 -0.08012 0.03176 D200 -2.09479 -0.00050 -0.01641 -0.06139 -0.07780 -2.17259 D201 2.32650 0.00049 0.01889 0.04062 0.05952 2.38602 D202 0.05016 0.00147 0.02016 0.04326 0.06342 0.11358 D203 -2.18552 -0.00004 0.01929 0.03931 0.05859 -2.12693 D204 -2.54224 0.00100 -0.00666 -0.03474 -0.04140 -2.58364 D205 -0.38272 0.00152 -0.00770 -0.03611 -0.04381 -0.42653 D206 1.85812 0.00055 -0.00987 -0.04166 -0.05154 1.80659 D207 -3.10827 0.00135 0.01262 0.04926 0.06189 -3.04639 D208 -0.94495 0.00095 0.01427 0.05066 0.06493 -0.88002 D209 1.31420 0.00283 0.01441 0.05599 0.07040 1.38461 Item Value Threshold Converged? Maximum Force 0.002825 0.002500 NO RMS Force 0.000392 0.001667 YES Maximum Displacement 0.458061 0.010000 NO RMS Displacement 0.088543 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.931237 -3.905054 4.599676 2 1 0 1.380417 -0.827947 -0.841728 3 1 0 -8.021978 1.641961 -1.731921 4 1 0 -5.868409 1.861046 -0.598262 5 1 0 -5.603171 -2.255803 0.057441 6 1 0 -9.160415 -0.608789 -1.381257 7 1 0 -8.161354 -0.767493 -2.811922 8 1 0 5.168490 1.092907 -1.746711 9 1 0 -3.020970 0.527639 -1.851197 10 1 0 3.495070 -0.603457 -1.524408 11 1 0 -3.429046 -1.610590 -0.777982 12 1 0 5.126142 1.881538 0.952214 13 1 0 -1.949740 1.464852 0.853509 14 1 0 4.584810 -1.391381 1.224339 15 1 0 -4.551609 -0.414075 1.481895 16 1 0 3.993229 3.219421 -0.809372 17 1 0 2.718716 1.978279 -0.962583 18 1 0 -3.508072 3.326924 -0.865888 19 1 0 -1.921342 2.835220 -1.528692 20 1 0 -1.443858 -3.916286 3.692112 21 1 0 -1.683630 -3.007013 2.238080 22 1 0 -9.228963 -4.327223 -1.700867 23 1 0 -9.328140 -2.735141 -2.332797 24 1 0 6.971698 -0.048117 -1.037384 25 1 0 -0.543994 0.570677 -0.591109 26 1 0 -1.402645 -1.416620 0.585186 27 6 0 2.354881 -3.507608 3.766594 28 6 0 1.425390 -1.410070 0.066029 29 6 0 0.885567 -2.599080 1.754616 30 6 0 2.257483 -2.382550 1.872782 31 6 0 0.264584 -3.315174 2.799890 32 6 0 -7.487229 0.747708 -1.424397 33 6 0 -6.307632 0.895711 -0.807113 34 6 0 -6.133955 -1.441122 -0.425196 35 6 0 -7.319193 -1.696349 -1.026926 36 6 0 -7.790714 -3.100028 -0.970953 37 6 0 -8.110234 -0.598293 -1.718088 38 6 0 5.169735 0.583816 -0.771179 39 6 0 -2.452820 0.364927 -0.924836 40 6 0 4.332607 -0.724677 -0.829992 41 6 0 -3.123078 -0.778136 -0.131248 42 6 0 4.401123 1.389881 0.295157 43 6 0 -2.672522 1.541412 0.033211 44 6 0 3.835104 -0.879257 0.613443 45 6 0 -4.339747 -0.042626 0.471785 46 6 0 3.446192 2.432621 -0.284233 47 6 0 -2.528592 2.908636 -0.622929 48 7 0 3.051004 -2.815361 2.855537 49 7 0 1.040149 -3.772239 3.802639 50 7 0 0.390470 -1.989568 0.612794 51 7 0 2.604305 -1.618877 0.759462 52 7 0 -5.547003 -0.197821 -0.369091 53 7 0 -1.068265 -3.566940 2.821011 54 7 0 -8.999369 -3.347113 -1.598972 55 8 0 6.279398 -3.583356 -2.571856 56 8 0 4.757635 -1.912533 -3.669955 57 8 0 1.311766 2.487340 2.802477 58 8 0 -0.780054 6.108285 0.397036 59 8 0 -7.192711 -4.002051 -0.384533 60 8 0 7.036073 -1.081807 -2.672501 61 8 0 0.602360 1.610965 0.479986 62 8 0 0.001002 4.419723 -1.450217 63 8 0 3.632082 0.455584 1.067185 64 8 0 -3.993495 1.334035 0.557298 65 8 0 6.477727 0.375004 -0.304109 66 8 0 -1.105843 0.165231 -1.278869 67 8 0 -2.305443 -1.209443 0.935508 68 8 0 5.050204 -1.914919 -1.187425 69 8 0 2.748816 3.088154 0.801751 70 8 0 -1.887734 3.849524 0.288349 71 8 0 0.477440 4.142403 1.131085 72 15 0 5.895600 -2.028572 -2.543378 73 15 0 1.252813 2.707776 1.224754 74 15 0 -0.529759 4.594497 -0.082298 75 1 0 7.116387 -3.756733 -2.108352 76 1 0 5.127738 -1.668652 -4.535488 77 1 0 1.757189 3.202787 3.287141 78 1 0 -0.638133 6.711446 -0.351694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0695962 0.0318564 0.0265495 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7612.4524478452 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63693916 A.U. after 12 cycles Convg = 0.8071D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016438654 RMS 0.001501842 Step number 50 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 5.31D-01 DXMaxT set to 7.51D-01 Eigenvalues --- -0.15040 0.00174 0.00255 0.00402 0.00524 Eigenvalues --- 0.00607 0.00672 0.00909 0.01158 0.01357 Eigenvalues --- 0.01398 0.01551 0.01609 0.01830 0.01975 Eigenvalues --- 0.02009 0.02055 0.02144 0.02174 0.02193 Eigenvalues --- 0.02230 0.02283 0.02327 0.02335 0.02411 Eigenvalues --- 0.02451 0.02508 0.02596 0.02652 0.02726 Eigenvalues --- 0.02798 0.02865 0.02980 0.03185 0.03263 Eigenvalues --- 0.03330 0.03511 0.03748 0.03861 0.04032 Eigenvalues --- 0.04171 0.04287 0.04441 0.04479 0.04708 Eigenvalues --- 0.04825 0.05004 0.05014 0.05080 0.05117 Eigenvalues --- 0.05181 0.05256 0.05411 0.05433 0.05491 Eigenvalues --- 0.05520 0.05526 0.05609 0.05626 0.05680 Eigenvalues --- 0.05742 0.05906 0.05992 0.06117 0.06357 Eigenvalues --- 0.06671 0.06827 0.07131 0.07271 0.07651 Eigenvalues --- 0.07852 0.07889 0.08209 0.08423 0.08532 Eigenvalues --- 0.09918 0.10049 0.10557 0.11064 0.11170 Eigenvalues --- 0.11862 0.12095 0.12426 0.13325 0.13724 Eigenvalues --- 0.14191 0.14282 0.14510 0.14521 0.15177 Eigenvalues --- 0.15283 0.15389 0.15554 0.15920 0.15951 Eigenvalues --- 0.15984 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16020 0.16045 0.16071 0.16091 Eigenvalues --- 0.16339 0.16427 0.16691 0.16892 0.17173 Eigenvalues --- 0.17852 0.18535 0.19039 0.19238 0.19496 Eigenvalues --- 0.19934 0.20176 0.20425 0.21072 0.21509 Eigenvalues --- 0.21641 0.21846 0.21938 0.22325 0.22676 Eigenvalues --- 0.22886 0.23162 0.23337 0.23482 0.23596 Eigenvalues --- 0.24265 0.24363 0.24538 0.24912 0.24986 Eigenvalues --- 0.25021 0.25037 0.25125 0.25395 0.25667 Eigenvalues --- 0.25997 0.26726 0.27630 0.27975 0.28171 Eigenvalues --- 0.28278 0.29067 0.29498 0.30549 0.33831 Eigenvalues --- 0.33925 0.34071 0.34095 0.34108 0.34220 Eigenvalues --- 0.34244 0.34283 0.34324 0.34346 0.34377 Eigenvalues --- 0.34451 0.34485 0.34559 0.34636 0.36356 Eigenvalues --- 0.36962 0.37280 0.38453 0.38781 0.39613 Eigenvalues --- 0.39820 0.40334 0.41036 0.41540 0.42559 Eigenvalues --- 0.43212 0.43893 0.44364 0.44652 0.45952 Eigenvalues --- 0.48393 0.48544 0.48993 0.49614 0.50118 Eigenvalues --- 0.50416 0.50570 0.51008 0.51356 0.51822 Eigenvalues --- 0.52010 0.52701 0.53085 0.53368 0.54580 Eigenvalues --- 0.55383 0.55875 0.56056 0.56684 0.57408 Eigenvalues --- 0.58728 0.60845 0.61094 0.61157 0.61943 Eigenvalues --- 0.62855 0.64423 0.65336 0.71249 0.76674 Eigenvalues --- 0.76810 0.76847 0.78022 0.85176 0.91380 Eigenvalues --- 0.92630 0.94484 0.94796 0.96159 0.99197 Eigenvalues --- 0.99373 0.99612 1.00180 1.00919 1.01196 Eigenvalues --- 1.40086 2.88691 11.855361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.150399 Eigenvector: 1 R1 0.00528 R2 -0.00128 R3 0.00616 R4 0.00790 R5 -0.00009 R6 -0.00235 R7 0.00058 R8 -0.00767 R9 0.00861 R10 -0.00337 R11 -0.00977 R12 0.00343 R13 -0.00351 R14 -0.00104 R15 -0.00248 R16 -0.00030 R17 0.00051 R18 0.00050 R19 -0.00022 R20 0.00522 R21 0.00670 R22 0.00862 R23 0.00952 R24 -0.00062 R25 0.00314 R26 0.01770 R27 0.00010 R28 -0.00154 R29 -0.00338 R30 0.00030 R31 0.00050 R32 0.00366 R33 0.00810 R34 -0.00392 R35 0.00736 R36 -0.00008 R37 0.00503 R38 -0.00206 R39 0.00024 R40 -0.00033 R41 0.00462 R42 0.00711 R43 -0.00029 R44 -0.00087 R45 0.01264 R46 -0.00102 R47 -0.01000 R48 0.00349 R49 0.00288 R50 0.00556 R51 0.00513 R52 0.03568 R53 -0.01356 R54 0.00776 R55 0.00752 R56 -0.01543 R57 0.02513 R58 0.00088 R59 0.02576 R60 0.01342 R61 0.00118 R62 0.00259 R63 0.00817 R64 -0.00522 R65 0.00670 R66 -0.01122 R67 0.00162 R68 0.00211 R69 -0.00465 R70 0.00520 R71 -0.00286 R72 0.00215 R73 0.00093 R74 0.00373 R75 0.00375 R76 0.00426 R77 0.00053 R78 -0.00839 R79 -0.00620 R80 0.01165 R81 -0.00706 R82 -0.01522 A1 -0.00023 A2 0.00102 A3 -0.00036 A4 0.01103 A5 -0.01641 A6 0.00496 A7 -0.00582 A8 -0.00104 A9 0.00930 A10 0.00840 A11 0.00077 A12 -0.00932 A13 -0.00070 A14 0.00905 A15 -0.00855 A16 -0.00230 A17 -0.00416 A18 0.00645 A19 0.00197 A20 -0.00845 A21 0.00653 A22 -0.01712 A23 0.01202 A24 0.00487 A25 -0.00571 A26 0.00392 A27 0.00181 A28 -0.00744 A29 0.00760 A30 0.00007 A31 -0.00243 A32 0.00538 A33 0.00235 A34 -0.00304 A35 0.00539 A36 -0.00723 A37 0.00828 A38 0.01360 A39 -0.00777 A40 0.00466 A41 -0.02677 A42 0.00968 A43 -0.00930 A44 -0.02133 A45 0.03668 A46 0.01613 A47 -0.00768 A48 -0.01853 A49 -0.02100 A50 -0.01950 A51 -0.00756 A52 0.01151 A53 0.03698 A54 -0.00123 A55 -0.00194 A56 0.00824 A57 0.00010 A58 0.03136 A59 -0.03624 A60 0.00119 A61 -0.00791 A62 -0.02604 A63 0.01343 A64 0.01706 A65 0.00119 A66 0.00330 A67 0.03605 A68 0.01361 A69 -0.00176 A70 -0.02341 A71 -0.00814 A72 -0.01518 A73 0.00906 A74 0.00396 A75 -0.03236 A76 -0.05133 A77 0.00379 A78 0.06646 A79 0.01689 A80 -0.00657 A81 -0.00146 A82 0.03283 A83 -0.01948 A84 -0.02362 A85 -0.00406 A86 -0.00473 A87 -0.03796 A88 0.01878 A89 0.02116 A90 0.00453 A91 0.00059 A92 -0.00987 A93 0.03816 A94 0.03820 A95 -0.00489 A96 -0.06252 A97 -0.00362 A98 0.00312 A99 -0.00208 A100 -0.00326 A101 0.01428 A102 -0.00935 A103 -0.01125 A104 -0.02036 A105 0.03594 A106 0.00107 A107 0.00271 A108 0.01308 A109 -0.01655 A110 -0.01630 A111 -0.01707 A112 -0.00622 A113 -0.00399 A114 0.00233 A115 0.00880 A116 -0.00153 A117 0.03520 A118 -0.02440 A119 0.00955 A120 -0.06359 A121 0.00249 A122 0.07505 A123 0.01917 A124 -0.09312 A125 -0.01610 A126 0.00537 A127 0.01294 A128 0.01002 A129 -0.00275 A130 -0.01048 A131 0.01106 A132 0.00180 A133 -0.00018 A134 -0.00159 A135 -0.02951 A136 0.02084 A137 -0.00363 A138 0.04286 A139 0.02957 A140 -0.01043 A141 0.02398 A142 -0.08158 D1 -0.02208 D2 0.03223 D3 0.02364 D4 -0.03044 D5 -0.02098 D6 0.04491 D7 0.05049 D8 0.04727 D9 -0.01426 D10 -0.01747 D11 -0.01676 D12 0.00417 D13 0.03031 D14 0.05124 D15 0.01929 D16 0.03893 D17 -0.04001 D18 -0.02037 D19 -0.05930 D20 -0.00282 D21 -0.00703 D22 -0.03264 D23 -0.02293 D24 -0.01454 D25 -0.00168 D26 0.00671 D27 0.00125 D28 -0.01763 D29 -0.03445 D30 -0.00218 D31 -0.01461 D32 0.01767 D33 -0.00110 D34 0.00734 D35 -0.00716 D36 0.00128 D37 -0.01689 D38 -0.01847 D39 -0.01861 D40 -0.01083 D41 -0.01240 D42 -0.01254 D43 0.01896 D44 -0.00373 D45 0.01114 D46 -0.01156 D47 -0.01681 D48 -0.02869 D49 0.00852 D50 -0.00336 D51 0.01487 D52 0.02693 D53 -0.01013 D54 0.00193 D55 0.00022 D56 -0.00748 D57 0.01223 D58 0.00453 D59 0.01032 D60 0.00861 D61 0.01382 D62 -0.00231 D63 -0.00402 D64 0.00119 D65 -0.03879 D66 0.05206 D67 -0.03121 D68 0.05965 D69 -0.01846 D70 0.00757 D71 -0.01787 D72 0.00343 D73 0.02947 D74 0.00403 D75 0.00597 D76 0.03201 D77 0.00657 D78 -0.00132 D79 -0.02912 D80 -0.01363 D81 -0.01957 D82 -0.04737 D83 -0.03189 D84 0.00443 D85 -0.02337 D86 -0.00789 D87 0.05122 D88 0.03521 D89 0.03258 D90 -0.01196 D91 -0.03887 D92 -0.04230 D93 -0.03176 D94 -0.05867 D95 -0.06210 D96 -0.04749 D97 -0.07441 D98 -0.07784 D99 0.05915 D100 0.08720 D101 0.04899 D102 0.06974 D103 0.09779 D104 0.05957 D105 0.07824 D106 0.10629 D107 0.06808 D108 0.20194 D109 0.21301 D110 0.21477 D111 0.03954 D112 0.06410 D113 0.00807 D114 0.01243 D115 0.03698 D116 -0.01905 D117 0.06106 D118 0.08561 D119 0.02958 D120 0.01864 D121 0.02558 D122 -0.00992 D123 0.04453 D124 0.01839 D125 0.04057 D126 0.06386 D127 0.03771 D128 0.05989 D129 0.03821 D130 0.01206 D131 0.03425 D132 -0.04112 D133 -0.00982 D134 -0.02983 D135 -0.09172 D136 -0.08698 D137 -0.04550 D138 -0.07393 D139 -0.06919 D140 -0.02770 D141 -0.08845 D142 -0.08372 D143 -0.04223 D144 0.02099 D145 0.01942 D146 0.04271 D147 -0.11970 D148 -0.13972 D149 -0.11791 D150 -0.16018 D151 -0.18021 D152 -0.15840 D153 -0.12241 D154 -0.14243 D155 -0.12062 D156 -0.05136 D157 -0.01483 D158 -0.05760 D159 0.09393 D160 0.08797 D161 0.07463 D162 0.06867 D163 0.09388 D164 0.08792 D165 -0.00207 D166 0.00151 D167 0.02434 D168 -0.04777 D169 -0.06278 D170 -0.00887 D171 -0.02388 D172 -0.02799 D173 -0.04300 D174 -0.02290 D175 -0.03125 D176 -0.04557 D177 0.11937 D178 0.13428 D179 0.09491 D180 0.10743 D181 0.12618 D182 0.13152 D183 -0.01682 D184 -0.02071 D185 -0.02050 D186 0.01002 D187 0.01094 D188 0.00178 D189 0.02371 D190 0.01630 D191 -0.00656 D192 0.08813 D193 0.06764 D194 0.13579 D195 -0.13378 D196 -0.14792 D197 -0.14387 D198 -0.10998 D199 -0.12524 D200 -0.10249 D201 -0.16737 D202 -0.19289 D203 -0.14789 D204 -0.07807 D205 -0.08063 D206 -0.08588 D207 0.02885 D208 0.05597 D209 -0.00727 Cosine: 0.592 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.00071 0.17016 -0.17086 Cosine: 0.983 > 0.840 Length: 0.975 GDIIS step was calculated using 3 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.09872079 RMS(Int)= 0.00100451 Iteration 2 RMS(Cart)= 0.00598349 RMS(Int)= 0.00006595 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00006592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006592 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05640 -0.00011 0.00001 -0.00010 -0.00009 2.05631 R2 2.03960 0.00010 -0.00016 -0.00019 -0.00036 2.03925 R3 2.05296 -0.00021 -0.00000 0.00006 0.00006 2.05302 R4 2.04266 -0.00025 0.00006 -0.00023 -0.00017 2.04249 R5 2.05135 -0.00006 -0.00001 0.00049 0.00048 2.05184 R6 2.08423 -0.00007 0.00005 0.00058 0.00064 2.08487 R7 2.09386 -0.00001 -0.00003 -0.00028 -0.00030 2.09356 R8 2.07942 -0.00005 -0.00002 0.00005 0.00003 2.07945 R9 2.07648 -0.00001 -0.00009 -0.00074 -0.00084 2.07564 R10 2.06869 -0.00007 0.00005 0.00078 0.00084 2.06953 R11 2.07428 -0.00004 0.00002 0.00121 0.00123 2.07551 R12 2.06932 0.00005 -0.00005 -0.00040 -0.00045 2.06887 R13 2.07109 0.00013 0.00004 -0.00009 -0.00005 2.07104 R14 2.06795 0.00005 -0.00008 -0.00060 -0.00068 2.06727 R15 2.07283 0.00007 0.00002 -0.00047 -0.00046 2.07238 R16 2.06497 0.00014 -0.00009 0.00001 -0.00008 2.06489 R17 2.06647 -0.00009 0.00007 0.00003 0.00009 2.06656 R18 2.06437 -0.00004 0.00001 0.00005 0.00006 2.06442 R19 2.06539 -0.00005 0.00004 0.00054 0.00058 2.06597 R20 1.91034 -0.00019 -0.00001 -0.00032 -0.00033 1.91001 R21 1.91972 -0.00025 -0.00005 0.00021 0.00016 1.91988 R22 1.91200 -0.00029 -0.00007 -0.00132 -0.00139 1.91061 R23 1.90956 -0.00039 -0.00007 -0.00169 -0.00176 1.90780 R24 1.85225 0.00004 -0.00009 -0.00099 -0.00108 1.85117 R25 1.84486 -0.00004 -0.00013 -0.00063 -0.00076 1.84410 R26 1.87139 -0.00035 -0.00021 -0.00302 -0.00323 1.86816 R27 2.53098 0.00012 -0.00007 -0.00011 -0.00019 2.53079 R28 2.53523 -0.00009 -0.00005 -0.00030 -0.00035 2.53487 R29 2.46812 0.00078 0.00008 -0.00018 -0.00011 2.46801 R30 2.61459 0.00109 -0.00011 -0.00042 -0.00048 2.61411 R31 2.63412 0.00040 0.00008 0.00041 0.00048 2.63460 R32 2.66646 -0.00004 0.00017 0.00051 0.00068 2.66714 R33 2.61874 -0.00009 0.00020 0.00041 0.00054 2.61929 R34 2.52320 0.00017 -0.00002 0.00013 0.00012 2.52332 R35 2.63409 -0.00066 -0.00015 -0.00185 -0.00195 2.63215 R36 2.54652 0.00004 0.00006 0.00066 0.00071 2.54722 R37 2.56357 -0.00040 -0.00015 -0.00163 -0.00178 2.56179 R38 2.53138 -0.00007 0.00002 0.00023 0.00025 2.53163 R39 2.85724 -0.00007 0.00009 0.00036 0.00044 2.85769 R40 2.64982 -0.00015 -0.00016 -0.00063 -0.00078 2.64904 R41 2.55778 -0.00039 0.00007 -0.00026 -0.00019 2.55758 R42 2.60032 0.00023 -0.00013 -0.00210 -0.00223 2.59809 R43 2.80023 0.00013 -0.00009 0.00030 0.00021 2.80043 R44 2.87162 -0.00013 0.00007 0.00029 0.00034 2.87197 R45 2.61596 -0.00085 -0.00029 -0.00451 -0.00480 2.61117 R46 2.32608 -0.00019 0.00012 0.00091 0.00103 2.32711 R47 2.93753 0.00042 0.00010 -0.00480 -0.00467 2.93286 R48 2.91384 0.00039 -0.00022 -0.00289 -0.00317 2.91067 R49 2.65411 0.00050 0.00004 0.00182 0.00186 2.65597 R50 2.91877 -0.00122 0.00093 0.00339 0.00431 2.92308 R51 2.89704 0.00036 0.00057 0.00128 0.00183 2.89887 R52 2.65879 0.00074 -0.00006 0.00173 0.00167 2.66045 R53 2.89992 0.00043 -0.00015 0.00171 0.00163 2.90155 R54 2.71186 -0.00096 -0.00013 -0.00315 -0.00327 2.70859 R55 2.91833 0.00102 0.00002 0.00019 0.00022 2.91855 R56 2.66747 0.00104 -0.00020 -0.00309 -0.00329 2.66418 R57 2.88757 -0.00186 0.00080 0.00043 0.00123 2.88880 R58 2.71251 -0.00075 0.00027 0.00234 0.00254 2.71505 R59 2.87868 -0.00001 -0.00006 -0.00421 -0.00427 2.87441 R60 2.71401 -0.00019 0.00011 -0.00053 -0.00042 2.71359 R61 2.72751 0.00043 0.00008 -0.00143 -0.00135 2.72617 R62 2.69172 -0.00111 0.00010 0.00358 0.00370 2.69541 R63 2.79566 -0.00068 -0.00002 0.00252 0.00250 2.79816 R64 2.68740 0.00063 -0.00034 -0.00146 -0.00179 2.68561 R65 2.73548 -0.00146 -0.00015 -0.00166 -0.00181 2.73368 R66 2.75563 -0.00049 0.00005 -0.00141 -0.00135 2.75428 R67 3.02679 0.00012 0.00005 0.00107 0.00112 3.02791 R68 1.83746 -0.00015 -0.00002 0.00037 0.00035 1.83781 R69 3.03394 0.00056 0.00012 0.00354 0.00366 3.03760 R70 1.83761 -0.00026 -0.00002 0.00024 0.00022 1.83783 R71 3.01249 0.00029 0.00002 0.00045 0.00048 3.01296 R72 1.83718 -0.00010 -0.00005 0.00037 0.00032 1.83750 R73 3.03768 -0.00009 0.00003 0.00043 0.00046 3.03814 R74 1.83658 -0.00025 -0.00003 0.00024 0.00021 1.83679 R75 2.81164 -0.00037 -0.00007 -0.00100 -0.00108 2.81056 R76 2.79064 0.00034 0.00013 0.00045 0.00058 2.79121 R77 2.79236 -0.00047 -0.00003 -0.00001 -0.00004 2.79232 R78 3.02723 -0.00118 0.00014 0.00168 0.00181 3.02905 R79 3.02453 -0.00284 -0.00022 -0.00295 -0.00317 3.02136 R80 3.00963 -0.00108 -0.00015 -0.00205 -0.00220 3.00742 R81 3.08676 -0.00279 0.00014 0.00043 0.00057 3.08733 R82 3.10003 -0.00023 0.00000 0.00184 0.00184 3.10188 A1 2.02000 0.00009 -0.00001 0.00035 0.00034 2.02034 A2 2.01134 0.00006 0.00000 0.00006 0.00006 2.01140 A3 2.25181 -0.00015 0.00001 -0.00043 -0.00043 2.25138 A4 2.16323 -0.00026 0.00044 0.00140 0.00178 2.16501 A5 2.13936 -0.00031 -0.00047 -0.00283 -0.00336 2.13601 A6 1.98057 0.00058 0.00004 0.00147 0.00160 1.98217 A7 2.03664 -0.00032 -0.00024 -0.00110 -0.00133 2.03531 A8 1.93174 0.00066 0.00000 0.00090 0.00087 1.93261 A9 2.31361 -0.00035 0.00031 0.00043 0.00073 2.31433 A10 2.21051 0.00013 0.00019 0.00109 0.00125 2.21176 A11 1.83618 0.00022 -0.00002 -0.00028 -0.00021 1.83598 A12 2.23647 -0.00035 -0.00018 -0.00081 -0.00105 2.23542 A13 2.06018 0.00018 0.00006 0.00009 0.00016 2.06034 A14 2.13899 0.00008 0.00012 0.00035 0.00047 2.13946 A15 2.08395 -0.00026 -0.00018 -0.00044 -0.00061 2.08334 A16 2.06343 0.00003 0.00005 0.00028 0.00032 2.06375 A17 2.06574 -0.00000 0.00001 0.00030 0.00031 2.06605 A18 2.15401 -0.00003 -0.00006 -0.00057 -0.00063 2.15339 A19 2.14781 -0.00010 0.00012 -0.00072 -0.00062 2.14720 A20 1.99949 0.00007 0.00001 0.00134 0.00133 2.00083 A21 2.13584 0.00003 -0.00013 -0.00066 -0.00077 2.13507 A22 2.07637 -0.00021 0.00018 -0.00046 -0.00030 2.07607 A23 2.03913 0.00007 -0.00007 0.00018 0.00010 2.03923 A24 2.16763 0.00014 -0.00010 0.00031 0.00023 2.16786 A25 2.02692 0.00009 -0.00002 -0.00006 -0.00009 2.02683 A26 2.11974 -0.00006 -0.00011 -0.00094 -0.00105 2.11869 A27 2.13652 -0.00003 0.00013 0.00101 0.00114 2.13766 A28 2.01503 0.00026 -0.00007 0.00192 0.00185 2.01688 A29 2.16226 -0.00030 0.00009 -0.00179 -0.00171 2.16055 A30 2.10541 0.00004 0.00000 -0.00006 -0.00006 2.10535 A31 1.82979 0.00006 -0.00002 0.00095 0.00093 1.83072 A32 1.91930 -0.00001 -0.00019 -0.00228 -0.00246 1.91683 A33 1.92824 -0.00002 0.00004 0.00027 0.00031 1.92855 A34 1.92485 -0.00010 0.00014 0.00059 0.00073 1.92558 A35 1.94194 0.00001 -0.00004 -0.00020 -0.00024 1.94170 A36 1.91817 0.00007 0.00005 0.00063 0.00068 1.91884 A37 1.93402 -0.00019 0.00019 0.00345 0.00371 1.93773 A38 1.95053 0.00038 0.00004 0.00188 0.00200 1.95253 A39 1.94406 -0.00030 -0.00021 0.00118 0.00092 1.94498 A40 1.76987 -0.00115 -0.00014 -0.00129 -0.00169 1.76818 A41 1.97030 0.00054 0.00006 -0.00358 -0.00347 1.96683 A42 1.88805 0.00070 0.00007 -0.00195 -0.00181 1.88624 A43 1.89480 0.00064 0.00004 0.00197 0.00202 1.89683 A44 1.91677 -0.00061 -0.00038 0.00692 0.00655 1.92332 A45 1.87957 0.00004 -0.00037 -0.00070 -0.00108 1.87849 A46 1.75652 0.00034 0.00127 -0.00174 -0.00054 1.75598 A47 2.02605 -0.00127 -0.00040 -0.00185 -0.00224 2.02382 A48 1.98599 0.00086 -0.00009 -0.00383 -0.00390 1.98209 A49 1.92070 -0.00062 -0.00009 0.00112 0.00105 1.92175 A50 1.93883 -0.00035 -0.00023 -0.00126 -0.00148 1.93736 A51 1.89275 0.00040 -0.00014 -0.00092 -0.00109 1.89166 A52 1.79650 0.00071 0.00023 0.00031 0.00040 1.79690 A53 2.02450 -0.00044 0.00083 -0.00172 -0.00083 2.02366 A54 1.88899 0.00030 -0.00062 0.00252 0.00196 1.89095 A55 1.96004 0.00033 -0.00025 -0.00201 -0.00224 1.95780 A56 1.95160 -0.00014 -0.00054 -0.00573 -0.00626 1.94533 A57 1.95519 -0.00030 -0.00015 0.00079 0.00063 1.95583 A58 1.76200 -0.00007 0.00079 0.00226 0.00303 1.76503 A59 1.94234 -0.00100 0.00103 0.00269 0.00371 1.94605 A60 1.88260 0.00124 -0.00083 0.00218 0.00134 1.88394 A61 1.89614 0.00032 0.00035 0.00354 0.00392 1.90006 A62 1.91229 0.00103 0.00003 0.00192 0.00187 1.91416 A63 1.90101 -0.00022 -0.00023 -0.00372 -0.00389 1.89712 A64 1.98890 0.00006 0.00008 0.00129 0.00148 1.99038 A65 1.87418 0.00059 0.00001 -0.00283 -0.00308 1.87110 A66 1.88945 -0.00182 -0.00025 -0.00060 -0.00075 1.88871 A67 1.89612 0.00067 0.00011 -0.00843 -0.00832 1.88780 A68 1.89945 -0.00028 0.00087 -0.00003 0.00083 1.90028 A69 1.90008 -0.00048 0.00010 0.00135 0.00146 1.90155 A70 1.98893 -0.00217 -0.00029 0.00256 0.00229 1.99123 A71 1.82250 0.00012 0.00042 0.00476 0.00514 1.82764 A72 1.95377 0.00217 -0.00121 -0.00035 -0.00157 1.95220 A73 1.92850 -0.00079 0.00016 0.00239 0.00256 1.93107 A74 1.86285 0.00012 -0.00023 -0.00096 -0.00121 1.86164 A75 1.93733 0.00050 -0.00027 -0.00367 -0.00392 1.93341 A76 2.00781 0.00220 -0.00026 -0.00075 -0.00095 2.00686 A77 1.82497 -0.00048 0.00024 0.00086 0.00096 1.82593 A78 1.90334 -0.00157 0.00035 0.00195 0.00238 1.90572 A79 1.92888 -0.00021 0.00047 -0.00347 -0.00302 1.92586 A80 1.90739 -0.00017 0.00014 -0.00414 -0.00401 1.90338 A81 1.89596 0.00030 0.00004 0.00239 0.00243 1.89839 A82 1.95088 0.00025 -0.00053 -0.00064 -0.00117 1.94971 A83 1.86785 0.00003 0.00072 0.00208 0.00279 1.87065 A84 1.91178 -0.00019 -0.00081 0.00411 0.00329 1.91507 A85 1.91142 -0.00020 -0.00013 0.00047 0.00034 1.91176 A86 1.93983 0.00240 0.00062 0.00578 0.00640 1.94624 A87 1.85005 0.00213 -0.00032 0.00372 0.00341 1.85346 A88 1.94704 -0.00157 -0.00011 -0.00214 -0.00227 1.94477 A89 1.91033 -0.00057 0.00017 -0.00315 -0.00300 1.90733 A90 1.90248 -0.00206 -0.00024 -0.00454 -0.00480 1.89769 A91 1.91726 -0.00014 -0.00043 -0.00081 -0.00125 1.91601 A92 1.93344 0.00323 -0.00093 -0.00037 -0.00130 1.93213 A93 1.86082 0.00066 -0.00059 -0.00143 -0.00203 1.85879 A94 1.92747 -0.00251 -0.00006 -0.00107 -0.00114 1.92633 A95 1.89342 0.00105 -0.00055 0.00054 -0.00002 1.89340 A96 1.92993 -0.00221 0.00256 0.00317 0.00572 1.93565 A97 1.93833 0.00001 -0.00004 -0.00016 -0.00018 1.93815 A98 2.06817 0.00015 0.00003 0.00059 0.00061 2.06878 A99 1.83070 -0.00096 -0.00011 -0.00189 -0.00201 1.82869 A100 1.84520 -0.00049 0.00014 -0.00004 -0.00008 1.84513 A101 2.21250 0.00108 0.00005 0.00471 0.00434 2.21685 A102 2.18184 -0.00068 0.00086 0.00647 0.00694 2.18879 A103 2.04937 -0.00013 0.00023 0.00137 0.00156 2.05093 A104 2.13933 -0.00007 0.00016 0.00553 0.00561 2.14495 A105 2.05561 0.00027 -0.00044 -0.00105 -0.00159 2.05402 A106 2.04865 -0.00009 -0.00008 0.00393 0.00377 2.05243 A107 2.02928 0.00006 0.00009 0.00353 0.00355 2.03284 A108 2.07593 0.00022 -0.00055 0.00305 0.00243 2.07836 A109 2.02605 0.00003 0.00048 0.00900 0.00895 2.03500 A110 2.00063 0.00009 0.00044 0.00871 0.00868 2.00931 A111 2.10068 -0.00001 0.00046 0.00972 0.00973 2.11041 A112 1.95075 -0.00015 0.00001 -0.00065 -0.00064 1.95011 A113 1.95296 -0.00023 -0.00002 -0.00091 -0.00093 1.95203 A114 1.99169 0.00018 -0.00013 0.00122 0.00110 1.99278 A115 1.90920 -0.00001 -0.00012 -0.00072 -0.00084 1.90836 A116 1.94151 0.00051 0.00021 0.00155 0.00126 1.94277 A117 1.91961 -0.00040 0.00069 -0.00144 -0.00077 1.91884 A118 1.85952 0.00059 -0.00029 0.00305 0.00276 1.86228 A119 1.89100 0.00126 -0.00097 0.00131 0.00034 1.89134 A120 1.90143 -0.00093 0.00154 0.00983 0.01136 1.91279 A121 2.13360 -0.00152 0.00005 0.00114 0.00119 2.13479 A122 2.14237 -0.01644 -0.00011 -0.00961 -0.00971 2.13265 A123 2.13070 -0.00765 -0.00104 -0.00430 -0.00534 2.12536 A124 2.18451 -0.00636 -0.00153 0.00335 0.00182 2.18633 A125 1.80033 0.00007 0.00003 0.00199 0.00202 1.80235 A126 2.01803 0.00022 -0.00006 0.00049 0.00043 2.01846 A127 1.78275 0.00023 -0.00010 -0.00142 -0.00152 1.78123 A128 2.02241 0.00002 0.00026 -0.00051 -0.00025 2.02216 A129 1.78725 0.00009 -0.00014 -0.00359 -0.00373 1.78352 A130 2.01843 -0.00058 -0.00003 0.00254 0.00252 2.02094 A131 1.99624 0.00044 0.00003 0.00087 0.00090 1.99714 A132 1.83368 0.00040 0.00070 0.00362 0.00431 1.83799 A133 1.76783 -0.00119 0.00041 -0.00003 0.00037 1.76820 A134 2.04309 -0.00334 -0.00072 -0.00758 -0.00830 2.03479 A135 1.99799 -0.00239 -0.00055 0.00030 -0.00025 1.99774 A136 1.79241 0.00700 0.00039 0.00423 0.00461 1.79701 A137 2.03014 -0.00030 0.00003 0.00309 0.00311 2.03325 A138 1.81145 0.00500 -0.00027 -0.01016 -0.01043 1.80103 A139 1.70577 0.00249 -0.00020 0.00203 0.00185 1.70762 A140 2.05600 -0.00159 -0.00028 0.00259 0.00230 2.05830 A141 2.01706 0.00116 0.00002 -0.00387 -0.00386 2.01320 A142 1.79514 -0.00639 0.00077 0.00604 0.00681 1.80195 D1 3.13215 0.00003 0.00013 0.00115 0.00129 3.13344 D2 -0.01973 -0.00015 -0.00017 -0.00143 -0.00159 -0.02132 D3 -3.13716 -0.00009 -0.00051 -0.00248 -0.00299 -3.14015 D4 0.01468 0.00010 -0.00021 0.00008 -0.00013 0.01455 D5 -3.12423 0.00036 -0.00009 -0.00069 -0.00074 -3.12497 D6 0.02437 -0.00021 -0.00012 -0.00599 -0.00609 0.01828 D7 3.12121 -0.00035 0.00131 0.00027 0.00155 3.12277 D8 0.28286 0.00015 -0.00202 -0.03828 -0.04023 0.24262 D9 -0.02728 0.00021 0.00133 0.00551 0.00683 -0.02045 D10 -2.86563 0.00071 -0.00200 -0.03304 -0.03496 -2.90060 D11 0.03498 0.00010 -0.00030 -0.00431 -0.00461 0.03037 D12 -3.09958 0.00013 0.00086 -0.00528 -0.00443 -3.10401 D13 3.13068 -0.00003 0.00081 0.00003 0.00084 3.13152 D14 -0.00388 -0.00000 0.00197 -0.00094 0.00102 -0.00286 D15 -0.03822 -0.00016 -0.00011 0.00249 0.00238 -0.03584 D16 3.11529 -0.00018 -0.00073 0.00184 0.00111 3.11640 D17 -3.12151 -0.00003 -0.00151 -0.00302 -0.00453 -3.12604 D18 0.03200 -0.00005 -0.00212 -0.00367 -0.00579 0.02620 D19 -0.01212 0.00013 -0.00118 0.00419 0.00301 -0.00911 D20 3.07380 -0.00002 0.00015 0.00940 0.00955 3.08335 D21 -0.00687 0.00005 0.00042 0.00361 0.00402 -0.00285 D22 3.12610 0.00001 -0.00100 0.00480 0.00381 3.12991 D23 0.01748 -0.00012 -0.00192 -0.00251 -0.00442 0.01306 D24 2.86269 -0.00023 0.00112 0.03480 0.03595 2.89864 D25 -3.11695 -0.00010 -0.00074 -0.00351 -0.00425 -3.12120 D26 -0.27173 -0.00020 0.00231 0.03380 0.03612 -0.23561 D27 0.01674 0.00008 0.00035 -0.00061 -0.00027 0.01647 D28 -3.13637 0.00010 0.00094 0.00002 0.00096 -3.13542 D29 -2.93063 -0.00030 0.00104 -0.00111 -0.00009 -2.93072 D30 -0.32658 0.00002 -0.00003 0.02007 0.02005 -0.30652 D31 0.22303 -0.00032 0.00041 -0.00177 -0.00137 0.22166 D32 2.82708 -0.00001 -0.00065 0.01940 0.01877 2.84585 D33 0.00510 0.00002 0.00008 0.00138 0.00145 0.00655 D34 3.13731 -0.00004 0.00013 -0.00470 -0.00457 3.13274 D35 -3.13943 0.00002 0.00005 0.00470 0.00473 -3.13470 D36 -0.00722 -0.00003 0.00010 -0.00138 -0.00128 -0.00850 D37 -0.86481 -0.00002 0.00029 0.00322 0.00351 -0.86130 D38 1.14473 -0.00001 0.00024 0.00339 0.00364 1.14837 D39 -2.99121 -0.00003 0.00033 0.00396 0.00429 -2.98692 D40 2.27972 -0.00003 0.00033 -0.00011 0.00022 2.27995 D41 -1.99392 -0.00002 0.00028 0.00007 0.00035 -1.99357 D42 0.15333 -0.00004 0.00036 0.00064 0.00100 0.15433 D43 2.97910 0.00006 -0.00048 -0.00392 -0.00439 2.97471 D44 0.14029 -0.00023 -0.00023 -0.02589 -0.02616 0.11413 D45 -0.15385 0.00011 -0.00053 0.00170 0.00117 -0.15268 D46 -2.99266 -0.00017 -0.00029 -0.02027 -0.02060 -3.01326 D47 -0.00221 -0.00002 0.00012 0.00481 0.00492 0.00271 D48 3.14061 -0.00001 0.00014 0.00430 0.00443 -3.13814 D49 -3.13296 -0.00003 0.00006 0.00146 0.00152 -3.13144 D50 0.00986 -0.00002 0.00008 0.00095 0.00102 0.01088 D51 -2.97818 -0.00008 0.00038 -0.00475 -0.00436 -2.98254 D52 -0.12455 0.00013 0.00025 0.01729 0.01751 -0.10705 D53 0.15278 -0.00007 0.00044 -0.00147 -0.00102 0.15176 D54 3.00641 0.00014 0.00031 0.02058 0.02085 3.02726 D55 -3.13377 0.00016 -0.00110 -0.00865 -0.00976 3.13966 D56 0.04112 0.00014 -0.00172 -0.01113 -0.01286 0.02827 D57 0.00658 0.00015 -0.00112 -0.00814 -0.00926 -0.00267 D58 -3.10171 0.00014 -0.00174 -0.01062 -0.01236 -3.11407 D59 -2.27477 0.00005 -0.00027 0.00184 0.00158 -2.27320 D60 1.98345 -0.00001 -0.00025 0.00063 0.00038 1.98383 D61 -0.15371 0.00007 -0.00044 -0.00042 -0.00086 -0.15457 D62 0.86813 0.00006 -0.00025 0.00130 0.00105 0.86918 D63 -1.15683 -0.00001 -0.00023 0.00009 -0.00015 -1.15698 D64 2.98919 0.00007 -0.00042 -0.00096 -0.00138 2.98780 D65 2.95742 0.00005 0.00017 0.01189 0.01218 2.96960 D66 0.40916 -0.00016 -0.00217 -0.03800 -0.04030 0.36886 D67 -0.21629 0.00006 0.00077 0.01424 0.01513 -0.20116 D68 -2.76456 -0.00016 -0.00157 -0.03565 -0.03734 -2.80190 D69 -0.57636 0.00020 -0.00071 -0.01871 -0.01941 -0.59577 D70 -2.64411 0.00051 -0.00052 -0.01793 -0.01840 -2.66251 D71 1.58003 -0.00011 -0.00035 -0.02033 -0.02065 1.55938 D72 1.49648 -0.00006 -0.00065 -0.01573 -0.01638 1.48010 D73 -0.57127 0.00024 -0.00046 -0.01495 -0.01537 -0.58664 D74 -2.63032 -0.00038 -0.00029 -0.01735 -0.01762 -2.64794 D75 -2.77072 0.00033 -0.00062 -0.02025 -0.02090 -2.79162 D76 1.44472 0.00064 -0.00043 -0.01947 -0.01989 1.42483 D77 -0.61433 0.00002 -0.00026 -0.02187 -0.02214 -0.63647 D78 -1.80765 -0.00041 0.00191 0.03355 0.03540 -1.77225 D79 0.32958 0.00120 0.00225 0.03953 0.04176 0.37134 D80 2.42203 -0.00065 0.00200 0.03761 0.03960 2.46164 D81 2.41458 0.00029 0.00175 0.02943 0.03114 2.44572 D82 -1.73137 0.00190 0.00209 0.03541 0.03750 -1.69387 D83 0.36108 0.00005 0.00184 0.03349 0.03534 0.39642 D84 0.33870 -0.00005 0.00172 0.03491 0.03661 0.37531 D85 2.47593 0.00156 0.00206 0.04089 0.04298 2.51891 D86 -1.71480 -0.00029 0.00181 0.03898 0.04081 -1.67399 D87 -0.88283 0.00057 0.00010 0.00488 0.00498 -0.87785 D88 1.30612 0.00050 0.00022 0.00763 0.00797 1.31408 D89 -3.03310 -0.00019 0.00013 0.00309 0.00311 -3.02999 D90 0.73715 0.00001 -0.00501 -0.02159 -0.02659 0.71055 D91 -1.34410 0.00007 -0.00473 -0.01527 -0.02000 -1.36409 D92 2.94499 -0.00092 -0.00459 -0.01997 -0.02456 2.92044 D93 2.74921 -0.00028 -0.00485 -0.01393 -0.01878 2.73043 D94 0.66796 -0.00022 -0.00456 -0.00762 -0.01218 0.65579 D95 -1.32613 -0.00121 -0.00442 -0.01231 -0.01674 -1.34287 D96 -1.38207 0.00034 -0.00428 -0.02092 -0.02520 -1.40727 D97 2.81988 0.00040 -0.00399 -0.01461 -0.01861 2.80127 D98 0.82578 -0.00060 -0.00385 -0.01930 -0.02316 0.80261 D99 -2.94333 0.00006 0.00457 0.01021 0.01477 -2.92856 D100 -0.82260 -0.00126 0.00558 0.00574 0.01132 -0.81128 D101 1.31445 0.00025 0.00421 0.01008 0.01430 1.32875 D102 1.34434 -0.00060 0.00407 0.00627 0.01032 1.35466 D103 -2.81812 -0.00192 0.00508 0.00180 0.00686 -2.81125 D104 -0.68107 -0.00041 0.00370 0.00614 0.00984 -0.67123 D105 -0.83510 0.00025 0.00375 0.01173 0.01547 -0.81963 D106 1.28563 -0.00106 0.00476 0.00726 0.01202 1.29764 D107 -2.86051 0.00045 0.00338 0.01161 0.01500 -2.84551 D108 2.51848 0.00025 -0.00117 0.00352 0.00234 2.52083 D109 -1.63740 0.00026 -0.00168 0.00429 0.00262 -1.63477 D110 0.38955 0.00043 -0.00036 -0.00229 -0.00267 0.38688 D111 2.73906 0.00033 -0.00094 -0.00797 -0.00888 2.73018 D112 0.62857 -0.00078 -0.00058 -0.00801 -0.00858 0.61999 D113 -1.45848 0.00024 -0.00104 -0.01060 -0.01165 -1.47013 D114 -1.48912 -0.00015 -0.00102 -0.00707 -0.00811 -1.49722 D115 2.68358 -0.00127 -0.00067 -0.00711 -0.00781 2.67577 D116 0.59653 -0.00024 -0.00112 -0.00970 -0.01088 0.58565 D117 0.66296 -0.00013 -0.00024 -0.00767 -0.00789 0.65507 D118 -1.44752 -0.00125 0.00012 -0.00770 -0.00759 -1.45511 D119 2.74861 -0.00022 -0.00033 -0.01029 -0.01066 2.73795 D120 1.19541 0.00016 -0.00057 0.01599 0.01541 1.21082 D121 -0.97546 0.00099 -0.00095 0.01651 0.01552 -0.95994 D122 -2.98274 0.00015 -0.00130 0.01540 0.01414 -2.96860 D123 1.68798 -0.00007 0.00348 0.00593 0.00942 1.69740 D124 -0.44053 0.00013 0.00334 0.01410 0.01745 -0.42308 D125 -2.53366 0.00019 0.00419 0.00811 0.01232 -2.52135 D126 -2.50789 0.00021 0.00340 0.00230 0.00571 -2.50218 D127 1.64679 0.00041 0.00326 0.01047 0.01374 1.66053 D128 -0.44635 0.00048 0.00411 0.00448 0.00861 -0.43774 D129 -0.46929 -0.00047 0.00460 0.00717 0.01177 -0.45752 D130 -2.59780 -0.00027 0.00446 0.01534 0.01980 -2.57800 D131 1.59224 -0.00020 0.00531 0.00935 0.01467 1.60692 D132 1.29980 -0.00048 0.00142 -0.00550 -0.00408 1.29573 D133 -0.91070 0.00011 0.00106 -0.00558 -0.00453 -0.91523 D134 -2.82829 0.00002 0.00007 -0.01070 -0.01063 -2.83892 D135 0.98320 0.00039 0.00042 -0.01707 -0.01666 0.96654 D136 3.12198 0.00074 0.00061 -0.01386 -0.01326 3.10872 D137 -1.04964 -0.00235 0.00059 -0.02219 -0.02160 -1.07124 D138 -1.14514 -0.00083 -0.00011 -0.02400 -0.02420 -1.16934 D139 0.99363 -0.00048 0.00008 -0.02078 -0.02079 0.97284 D140 3.10520 -0.00357 0.00007 -0.02912 -0.02914 3.07606 D141 3.05422 -0.00035 0.00000 -0.02082 -0.02072 3.03350 D142 -1.09020 0.00000 0.00019 -0.01760 -0.01731 -1.10751 D143 1.02138 -0.00309 0.00018 -0.02594 -0.02566 0.99572 D144 -2.04175 -0.00099 -0.00307 -0.04272 -0.04577 -2.08752 D145 0.00858 -0.00040 -0.00278 -0.04206 -0.04488 -0.03630 D146 2.16329 -0.00105 -0.00283 -0.04256 -0.04539 2.11790 D147 -2.42973 -0.00103 -0.00134 -0.06509 -0.06644 -2.49617 D148 1.72528 -0.00132 -0.00012 -0.06309 -0.06321 1.66207 D149 -0.37061 0.00043 -0.00104 -0.06511 -0.06616 -0.43677 D150 1.73457 -0.00023 -0.00193 -0.05597 -0.05790 1.67667 D151 -0.39361 -0.00052 -0.00071 -0.05396 -0.05467 -0.44828 D152 -2.48950 0.00123 -0.00163 -0.05599 -0.05762 -2.54712 D153 -0.32872 -0.00044 -0.00140 -0.06366 -0.06504 -0.39376 D154 -2.45689 -0.00074 -0.00018 -0.06165 -0.06182 -2.51871 D155 1.73040 0.00102 -0.00110 -0.06368 -0.06477 1.66564 D156 -1.60165 -0.00023 -0.00144 0.00434 0.00288 -1.59877 D157 0.42100 0.00038 -0.00106 -0.00234 -0.00343 0.41757 D158 2.58089 -0.00094 -0.00183 0.00370 0.00186 2.58275 D159 -3.02368 -0.00062 -0.00109 0.01357 0.01254 -3.01114 D160 0.47649 -0.00014 -0.00485 -0.03091 -0.03581 0.44068 D161 -0.87771 -0.00010 -0.00122 0.01543 0.01430 -0.86341 D162 2.62246 0.00038 -0.00498 -0.02905 -0.03405 2.58841 D163 1.16540 -0.00042 -0.00084 0.01742 0.01659 1.18199 D164 -1.61762 0.00006 -0.00459 -0.02706 -0.03175 -1.64937 D165 1.69521 -0.00042 0.00266 0.03433 0.03697 1.73218 D166 -0.38449 0.00055 0.00246 0.03287 0.03537 -0.34912 D167 -2.54047 -0.00094 0.00244 0.03220 0.03465 -2.50582 D168 1.91600 0.00022 0.00191 0.04781 0.04972 1.96572 D169 -0.92179 -0.00000 0.00203 0.02536 0.02739 -0.89440 D170 -2.22637 -0.00001 0.00224 0.04009 0.04234 -2.18404 D171 1.21902 -0.00022 0.00237 0.01764 0.02001 1.23903 D172 -0.15922 0.00007 0.00227 0.04493 0.04721 -0.11201 D173 -2.99701 -0.00015 0.00240 0.02249 0.02488 -2.97212 D174 2.10498 -0.00076 -0.00096 -0.00266 -0.00361 2.10136 D175 0.02209 -0.00069 -0.00193 -0.00099 -0.00292 0.01917 D176 -2.09593 -0.00090 -0.00126 -0.00384 -0.00509 -2.10103 D177 2.43890 0.00229 -0.00302 -0.02483 -0.02786 2.41104 D178 0.37896 0.00164 -0.00278 -0.02582 -0.02860 0.35036 D179 -1.75491 0.00524 -0.00260 -0.01831 -0.02092 -1.77583 D180 -2.06031 -0.00357 -0.00146 -0.05270 -0.05417 -2.11448 D181 0.00365 -0.00284 -0.00259 -0.05415 -0.05674 -0.05309 D182 2.11983 -0.00663 -0.00143 -0.05317 -0.05460 2.06523 D183 2.87816 -0.00020 -0.00026 -0.01178 -0.01204 2.86612 D184 0.65240 -0.00043 -0.00058 -0.01301 -0.01359 0.63882 D185 -1.55472 -0.00001 -0.00043 -0.01547 -0.01590 -1.57063 D186 -1.62791 -0.00000 -0.00028 -0.00355 -0.00383 -1.63174 D187 0.59509 0.00036 -0.00017 -0.00168 -0.00185 0.59324 D188 2.80840 -0.00030 -0.00015 -0.00151 -0.00166 2.80675 D189 3.12042 -0.00019 -0.00037 -0.01198 -0.01235 3.10807 D190 0.85622 0.00356 -0.00000 -0.00558 -0.00558 0.85064 D191 -1.00445 -0.00368 -0.00075 -0.01116 -0.01192 -1.01637 D192 0.12006 -0.00048 -0.00196 -0.02964 -0.03160 0.08845 D193 -2.16777 -0.00245 -0.00136 -0.02664 -0.02800 -2.19577 D194 2.27694 0.00249 -0.00206 -0.03145 -0.03351 2.24343 D195 -2.98808 -0.00040 0.00208 0.01989 0.02197 -2.96610 D196 -1.12764 -0.00023 0.00205 0.02055 0.02260 -1.10504 D197 1.08824 -0.00050 0.00226 0.01876 0.02101 1.10925 D198 2.26802 -0.00159 -0.00153 -0.03642 -0.03796 2.23006 D199 0.03176 -0.00005 -0.00164 -0.03507 -0.03671 -0.00495 D200 -2.17259 -0.00035 -0.00075 -0.03388 -0.03462 -2.20721 D201 2.38602 0.00043 0.00316 0.06559 0.06877 2.45479 D202 0.11358 -0.00243 0.00359 0.06850 0.07210 0.18568 D203 -2.12693 0.00261 0.00312 0.06667 0.06976 -2.05717 D204 -2.58364 -0.00000 0.00050 0.02533 0.02584 -2.55780 D205 -0.42653 -0.00156 0.00051 0.02655 0.02706 -0.39947 D206 1.80659 -0.00207 -0.00047 0.02028 0.01981 1.82640 D207 -3.04639 -0.00438 0.00029 0.02850 0.02880 -3.01759 D208 -0.88002 -0.00252 0.00020 0.03171 0.03192 -0.84810 D209 1.38461 -0.00899 0.00047 0.03732 0.03778 1.42239 Item Value Threshold Converged? Maximum Force 0.016439 0.002500 NO RMS Force 0.001502 0.001667 YES Maximum Displacement 0.487019 0.010000 NO RMS Displacement 0.102401 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.757912 -4.101623 4.446395 2 1 0 1.432163 -0.711841 -0.864894 3 1 0 -8.008919 1.691199 -1.702429 4 1 0 -5.834349 1.888412 -0.605794 5 1 0 -5.616121 -2.226194 0.079735 6 1 0 -9.172853 -0.537060 -1.313131 7 1 0 -8.200185 -0.727554 -2.758966 8 1 0 5.294341 1.131442 -1.600301 9 1 0 -3.029984 0.571451 -1.927272 10 1 0 3.567366 -0.531304 -1.480075 11 1 0 -3.452595 -1.574865 -0.888935 12 1 0 5.139336 1.881571 1.094519 13 1 0 -1.890844 1.447364 0.768095 14 1 0 4.552486 -1.433353 1.273191 15 1 0 -4.477908 -0.432474 1.440967 16 1 0 4.036247 3.241557 -0.671685 17 1 0 2.795821 1.976992 -0.898152 18 1 0 -3.495471 3.325860 -0.912757 19 1 0 -1.883254 2.881642 -1.545534 20 1 0 -1.578645 -4.050738 3.365469 21 1 0 -1.759112 -3.065093 1.950893 22 1 0 -9.318120 -4.256713 -1.572973 23 1 0 -9.423033 -2.658790 -2.198320 24 1 0 7.041854 -0.062197 -0.833615 25 1 0 -0.533375 0.577533 -0.705833 26 1 0 -1.380536 -1.461957 0.423142 27 6 0 2.215616 -3.655116 3.615359 28 6 0 1.435958 -1.344173 0.009548 29 6 0 0.825952 -2.621490 1.605347 30 6 0 2.192735 -2.418127 1.790431 31 6 0 0.164798 -3.399525 2.579800 32 6 0 -7.480944 0.791844 -1.397978 33 6 0 -6.288991 0.927608 -0.801685 34 6 0 -6.144614 -1.407539 -0.399253 35 6 0 -7.343218 -1.651387 -0.978578 36 6 0 -7.834580 -3.047219 -0.899105 37 6 0 -8.128324 -0.547829 -1.668144 38 6 0 5.238569 0.598584 -0.639142 39 6 0 -2.449236 0.389640 -1.012876 40 6 0 4.382030 -0.689473 -0.765477 41 6 0 -3.110754 -0.767302 -0.227664 42 6 0 4.438281 1.391709 0.411044 43 6 0 -2.640746 1.547362 -0.024843 44 6 0 3.836804 -0.881189 0.657032 45 6 0 -4.300079 -0.036972 0.433691 46 6 0 3.488657 2.431243 -0.184326 47 6 0 -2.512329 2.926915 -0.652540 48 7 0 2.946828 -2.909936 2.776557 49 7 0 0.900754 -3.918587 3.582729 50 7 0 0.377148 -1.945756 0.481453 51 7 0 2.584738 -1.593087 0.738892 52 7 0 -5.539386 -0.173543 -0.365063 53 7 0 -1.166910 -3.649048 2.534386 54 7 0 -9.060236 -3.282448 -1.492168 55 8 0 6.311871 -3.523869 -2.557984 56 8 0 4.902540 -1.734870 -3.628780 57 8 0 1.203749 2.287292 2.767826 58 8 0 -0.770502 6.087526 0.527158 59 8 0 -7.232220 -3.953572 -0.322765 60 8 0 7.170178 -1.053572 -2.499572 61 8 0 0.623668 1.593609 0.348353 62 8 0 0.026287 4.473382 -1.382702 63 8 0 3.656523 0.443210 1.154972 64 8 0 -3.944967 1.335207 0.537299 65 8 0 6.518577 0.349266 -0.114942 66 8 0 -1.108314 0.189351 -1.392164 67 8 0 -2.268802 -1.243428 0.798021 68 8 0 5.088885 -1.878278 -1.141661 69 8 0 2.735916 3.041747 0.889601 70 8 0 -1.917145 3.871308 0.284576 71 8 0 0.442523 4.065333 1.189209 72 15 0 5.989295 -1.957105 -2.465422 73 15 0 1.224533 2.631073 1.211077 74 15 0 -0.532768 4.594702 -0.020300 75 1 0 7.127646 -3.752402 -2.080393 76 1 0 5.317822 -1.460357 -4.464253 77 1 0 1.626429 2.958972 3.329683 78 1 0 -0.574215 6.724810 -0.180017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0713317 0.0318812 0.0264138 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7628.8995300753 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63705875 A.U. after 12 cycles Convg = 0.7472D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.017076441 RMS 0.001706019 Step number 51 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.16D-01 RLast= 3.75D-01 DXMaxT set to 7.51D-01 Eigenvalues --- -0.14973 0.00180 0.00245 0.00394 0.00571 Eigenvalues --- 0.00614 0.00773 0.00911 0.01208 0.01309 Eigenvalues --- 0.01401 0.01477 0.01705 0.01826 0.01970 Eigenvalues --- 0.01999 0.02025 0.02142 0.02189 0.02228 Eigenvalues --- 0.02234 0.02283 0.02313 0.02328 0.02393 Eigenvalues --- 0.02449 0.02532 0.02599 0.02636 0.02722 Eigenvalues --- 0.02804 0.02865 0.02992 0.03177 0.03245 Eigenvalues --- 0.03268 0.03481 0.03812 0.03879 0.04026 Eigenvalues --- 0.04121 0.04224 0.04434 0.04459 0.04775 Eigenvalues --- 0.04822 0.05003 0.05035 0.05081 0.05114 Eigenvalues --- 0.05177 0.05249 0.05425 0.05482 0.05498 Eigenvalues --- 0.05524 0.05552 0.05590 0.05623 0.05728 Eigenvalues --- 0.05785 0.05913 0.06024 0.06135 0.06361 Eigenvalues --- 0.06679 0.06874 0.07130 0.07227 0.07658 Eigenvalues --- 0.07843 0.07987 0.08159 0.08418 0.08518 Eigenvalues --- 0.09921 0.10004 0.10515 0.11064 0.11140 Eigenvalues --- 0.11853 0.12110 0.12507 0.13323 0.13735 Eigenvalues --- 0.14267 0.14304 0.14508 0.14551 0.15190 Eigenvalues --- 0.15296 0.15406 0.15585 0.15915 0.15952 Eigenvalues --- 0.15981 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16023 0.16049 0.16070 0.16094 Eigenvalues --- 0.16355 0.16470 0.16672 0.16922 0.17287 Eigenvalues --- 0.17833 0.18488 0.19052 0.19238 0.19642 Eigenvalues --- 0.19999 0.20248 0.20479 0.21094 0.21504 Eigenvalues --- 0.21728 0.21842 0.21968 0.22330 0.22791 Eigenvalues --- 0.23044 0.23221 0.23348 0.23557 0.23857 Eigenvalues --- 0.24371 0.24554 0.24698 0.24916 0.24990 Eigenvalues --- 0.25022 0.25107 0.25127 0.25452 0.25623 Eigenvalues --- 0.25904 0.26792 0.27618 0.28010 0.28132 Eigenvalues --- 0.28432 0.29088 0.29594 0.30820 0.33836 Eigenvalues --- 0.33926 0.34066 0.34095 0.34108 0.34227 Eigenvalues --- 0.34249 0.34283 0.34324 0.34347 0.34378 Eigenvalues --- 0.34447 0.34484 0.34552 0.34637 0.36368 Eigenvalues --- 0.36963 0.37288 0.38431 0.38735 0.39621 Eigenvalues --- 0.39835 0.40370 0.41147 0.41597 0.42582 Eigenvalues --- 0.43213 0.43868 0.44370 0.44602 0.45946 Eigenvalues --- 0.48393 0.48548 0.48973 0.49660 0.50017 Eigenvalues --- 0.50427 0.50568 0.51003 0.51352 0.51830 Eigenvalues --- 0.52007 0.53085 0.53208 0.53388 0.54533 Eigenvalues --- 0.55372 0.55729 0.56105 0.56690 0.57514 Eigenvalues --- 0.58817 0.60859 0.61098 0.61156 0.61932 Eigenvalues --- 0.62175 0.64488 0.65288 0.71350 0.76674 Eigenvalues --- 0.76810 0.76847 0.78020 0.85253 0.91371 Eigenvalues --- 0.92947 0.94541 0.94678 0.96184 0.99153 Eigenvalues --- 0.99374 0.99637 1.00166 1.00922 1.01222 Eigenvalues --- 1.43116 3.25509 12.586991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.149730 Eigenvector: 1 R1 0.00528 R2 -0.00121 R3 0.00635 R4 0.00787 R5 0.00010 R6 -0.00217 R7 0.00055 R8 -0.00758 R9 0.00835 R10 -0.00291 R11 -0.00932 R12 0.00340 R13 -0.00362 R14 -0.00123 R15 -0.00273 R16 -0.00048 R17 0.00066 R18 0.00065 R19 0.00000 R20 0.00527 R21 0.00646 R22 0.00844 R23 0.00926 R24 -0.00110 R25 0.00311 R26 0.01532 R27 -0.00002 R28 -0.00139 R29 -0.00383 R30 0.00029 R31 0.00102 R32 0.00333 R33 0.00801 R34 -0.00398 R35 0.00717 R36 0.00003 R37 0.00519 R38 -0.00199 R39 0.00020 R40 0.00007 R41 0.00466 R42 0.00623 R43 -0.00033 R44 -0.00087 R45 0.01227 R46 -0.00076 R47 -0.00985 R48 0.00443 R49 0.00317 R50 0.00781 R51 0.00500 R52 0.03615 R53 -0.01307 R54 0.00689 R55 0.00734 R56 -0.01631 R57 0.02501 R58 -0.00009 R59 0.02505 R60 0.01341 R61 0.00085 R62 0.00144 R63 0.01021 R64 -0.00552 R65 0.00516 R66 -0.01218 R67 0.00199 R68 0.00235 R69 -0.00396 R70 0.00541 R71 -0.00267 R72 0.00238 R73 0.00134 R74 0.00397 R75 0.00359 R76 0.00395 R77 0.00087 R78 -0.00743 R79 -0.00630 R80 0.01070 R81 -0.00552 R82 -0.01592 A1 -0.00005 A2 0.00112 A3 -0.00051 A4 0.01016 A5 -0.01713 A6 0.00687 A7 -0.00597 A8 -0.00037 A9 0.00851 A10 0.00841 A11 0.00081 A12 -0.00936 A13 -0.00059 A14 0.00876 A15 -0.00835 A16 -0.00229 A17 -0.00404 A18 0.00634 A19 0.00177 A20 -0.00809 A21 0.00642 A22 -0.01721 A23 0.01195 A24 0.00511 A25 -0.00590 A26 0.00376 A27 0.00215 A28 -0.00700 A29 0.00729 A30 -0.00009 A31 -0.00229 A32 0.00503 A33 0.00230 A34 -0.00289 A35 0.00542 A36 -0.00717 A37 0.00827 A38 0.01412 A39 -0.00758 A40 0.00282 A41 -0.02573 A42 0.00959 A43 -0.00992 A44 -0.02110 A45 0.03684 A46 0.01579 A47 -0.00589 A48 -0.01979 A49 -0.02193 A50 -0.02016 A51 -0.00770 A52 0.01368 A53 0.03716 A54 -0.00187 A55 -0.00114 A56 0.00773 A57 -0.00080 A58 0.03029 A59 -0.03439 A60 0.00120 A61 -0.00754 A62 -0.02444 A63 0.01331 A64 0.01746 A65 0.00230 A66 -0.00003 A67 0.03491 A68 0.01386 A69 -0.00109 A70 -0.02229 A71 -0.00759 A72 -0.01642 A73 0.01053 A74 0.00473 A75 -0.03149 A76 -0.05244 A77 0.00204 A78 0.06643 A79 0.01748 A80 -0.00624 A81 -0.00185 A82 0.03047 A83 -0.01853 A84 -0.02239 A85 -0.00410 A86 -0.00153 A87 -0.03678 A88 0.01792 A89 0.02082 A90 0.00174 A91 0.00039 A92 -0.01025 A93 0.03873 A94 0.03966 A95 -0.00545 A96 -0.06333 A97 -0.00350 A98 0.00320 A99 -0.00344 A100 -0.00436 A101 0.01155 A102 -0.00560 A103 -0.01128 A104 -0.01907 A105 0.03409 A106 0.00092 A107 0.00283 A108 0.01322 A109 -0.01481 A110 -0.01481 A111 -0.01538 A112 -0.00603 A113 -0.00383 A114 0.00218 A115 0.00882 A116 -0.00007 A117 0.03466 A118 -0.02423 A119 0.00959 A120 -0.06233 A121 0.00323 A122 0.07412 A123 0.01685 A124 -0.09291 A125 -0.01575 A126 0.00523 A127 0.01191 A128 0.01040 A129 -0.00387 A130 -0.00926 A131 0.01233 A132 -0.00210 A133 -0.00108 A134 -0.00026 A135 -0.02963 A136 0.02267 A137 -0.00288 A138 0.04248 A139 0.02981 A140 -0.00979 A141 0.02431 A142 -0.08343 D1 -0.02169 D2 0.03270 D3 0.02348 D4 -0.03066 D5 -0.02281 D6 0.04432 D7 0.05117 D8 0.04629 D9 -0.01467 D10 -0.01955 D11 -0.01793 D12 0.00243 D13 0.02932 D14 0.04968 D15 0.02059 D16 0.04072 D17 -0.03907 D18 -0.01894 D19 -0.05792 D20 -0.00104 D21 -0.00673 D22 -0.03162 D23 -0.02176 D24 -0.01367 D25 -0.00114 D26 0.00696 D27 0.00052 D28 -0.01883 D29 -0.03357 D30 0.00043 D31 -0.01324 D32 0.02076 D33 -0.00090 D34 0.00748 D35 -0.00675 D36 0.00163 D37 -0.01676 D38 -0.01827 D39 -0.01825 D40 -0.01090 D41 -0.01241 D42 -0.01239 D43 0.01818 D44 -0.00276 D45 0.01039 D46 -0.01055 D47 -0.01651 D48 -0.02856 D49 0.00858 D50 -0.00347 D51 0.01523 D52 0.02677 D53 -0.00949 D54 0.00204 D55 -0.00080 D56 -0.00848 D57 0.01139 D58 0.00371 D59 0.01045 D60 0.00856 D61 0.01352 D62 -0.00237 D63 -0.00426 D64 0.00070 D65 -0.03917 D66 0.05206 D67 -0.03161 D68 0.05962 D69 -0.01812 D70 0.00794 D71 -0.01834 D72 0.00343 D73 0.02950 D74 0.00322 D75 0.00538 D76 0.03145 D77 0.00517 D78 -0.00146 D79 -0.02669 D80 -0.01446 D81 -0.01895 D82 -0.04418 D83 -0.03195 D84 0.00481 D85 -0.02042 D86 -0.00819 D87 0.05117 D88 0.03607 D89 0.03180 D90 -0.01370 D91 -0.03961 D92 -0.04320 D93 -0.03363 D94 -0.05954 D95 -0.06314 D96 -0.05018 D97 -0.07609 D98 -0.07968 D99 0.05976 D100 0.08807 D101 0.04894 D102 0.07112 D103 0.09943 D104 0.06031 D105 0.07831 D106 0.10662 D107 0.06749 D108 0.20249 D109 0.21399 D110 0.21579 D111 0.03890 D112 0.06224 D113 0.00816 D114 0.01159 D115 0.03492 D116 -0.01915 D117 0.06138 D118 0.08472 D119 0.03065 D120 0.01883 D121 0.02703 D122 -0.01098 D123 0.04434 D124 0.01947 D125 0.04086 D126 0.06349 D127 0.03863 D128 0.06001 D129 0.03952 D130 0.01465 D131 0.03603 D132 -0.04446 D133 -0.01484 D134 -0.03442 D135 -0.09235 D136 -0.08584 D137 -0.04763 D138 -0.07641 D139 -0.06990 D140 -0.03169 D141 -0.09021 D142 -0.08370 D143 -0.04550 D144 0.01967 D145 0.01902 D146 0.04143 D147 -0.12038 D148 -0.14074 D149 -0.11871 D150 -0.16035 D151 -0.18072 D152 -0.15868 D153 -0.12289 D154 -0.14326 D155 -0.12122 D156 -0.05157 D157 -0.01572 D158 -0.05776 D159 0.09407 D160 0.08734 D161 0.07652 D162 0.06979 D163 0.09272 D164 0.08600 D165 -0.00016 D166 0.00228 D167 0.02736 D168 -0.04755 D169 -0.06166 D170 -0.00970 D171 -0.02380 D172 -0.02824 D173 -0.04235 D174 -0.02113 D175 -0.03046 D176 -0.04304 D177 0.11845 D178 0.13282 D179 0.09695 D180 0.10637 D181 0.12483 D182 0.13089 D183 -0.01606 D184 -0.02061 D185 -0.02110 D186 0.00937 D187 0.01064 D188 0.00241 D189 0.02369 D190 0.01678 D191 -0.00666 D192 0.08839 D193 0.06702 D194 0.13719 D195 -0.13206 D196 -0.14646 D197 -0.14199 D198 -0.10895 D199 -0.12350 D200 -0.10286 D201 -0.16793 D202 -0.19443 D203 -0.14785 D204 -0.07397 D205 -0.07569 D206 -0.07796 D207 0.02999 D208 0.05831 D209 -0.00556 Cosine: 0.909 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.03396209 RMS(Int)= 0.00017672 Iteration 2 RMS(Cart)= 0.00088443 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05631 -0.00006 0.00000 -0.00004 -0.00004 2.05627 R2 2.03925 -0.00021 0.00000 -0.00017 -0.00017 2.03907 R3 2.05302 -0.00025 0.00000 -0.00034 -0.00034 2.05268 R4 2.04249 -0.00009 0.00000 -0.00017 -0.00017 2.04232 R5 2.05184 -0.00017 0.00000 -0.00042 -0.00042 2.05142 R6 2.08487 -0.00013 0.00000 -0.00012 -0.00012 2.08474 R7 2.09356 -0.00000 0.00000 0.00010 0.00010 2.09366 R8 2.07945 -0.00006 0.00000 -0.00054 -0.00054 2.07891 R9 2.07564 0.00018 0.00000 0.00014 0.00014 2.07579 R10 2.06953 -0.00032 0.00000 -0.00026 -0.00026 2.06927 R11 2.07551 -0.00032 0.00000 -0.00040 -0.00040 2.07511 R12 2.06887 0.00001 0.00000 0.00016 0.00016 2.06903 R13 2.07104 0.00019 0.00000 -0.00012 -0.00012 2.07092 R14 2.06727 0.00009 0.00000 0.00005 0.00005 2.06732 R15 2.07238 0.00017 0.00000 0.00021 0.00021 2.07259 R16 2.06489 0.00016 0.00000 0.00059 0.00059 2.06549 R17 2.06656 -0.00014 0.00000 -0.00047 -0.00047 2.06609 R18 2.06442 -0.00008 0.00000 -0.00022 -0.00022 2.06420 R19 2.06597 -0.00018 0.00000 -0.00024 -0.00024 2.06572 R20 1.91001 -0.00016 0.00000 -0.00027 -0.00027 1.90974 R21 1.91988 0.00019 0.00000 0.00026 0.00026 1.92015 R22 1.91061 -0.00004 0.00000 -0.00036 -0.00036 1.91026 R23 1.90780 -0.00004 0.00000 -0.00043 -0.00043 1.90737 R24 1.85117 0.00035 0.00000 0.00052 0.00052 1.85169 R25 1.84410 -0.00017 0.00000 0.00038 0.00038 1.84448 R26 1.86816 0.00230 0.00000 0.00145 0.00145 1.86961 R27 2.53079 0.00008 0.00000 0.00040 0.00040 2.53119 R28 2.53487 -0.00039 0.00000 -0.00025 -0.00024 2.53463 R29 2.46801 0.00100 0.00000 -0.00012 -0.00011 2.46790 R30 2.61411 -0.00047 0.00000 0.00014 0.00015 2.61426 R31 2.63460 -0.00121 0.00000 -0.00049 -0.00050 2.63410 R32 2.66714 0.00071 0.00000 0.00010 0.00010 2.66724 R33 2.61929 -0.00024 0.00000 -0.00019 -0.00019 2.61910 R34 2.52332 0.00020 0.00000 0.00008 0.00008 2.52340 R35 2.63215 0.00006 0.00000 -0.00058 -0.00058 2.63156 R36 2.54722 -0.00001 0.00000 0.00012 0.00012 2.54735 R37 2.56179 -0.00063 0.00000 -0.00130 -0.00130 2.56050 R38 2.53163 -0.00005 0.00000 -0.00013 -0.00013 2.53151 R39 2.85769 0.00001 0.00000 -0.00012 -0.00013 2.85756 R40 2.64904 -0.00051 0.00000 -0.00053 -0.00053 2.64851 R41 2.55758 -0.00024 0.00000 -0.00030 -0.00030 2.55728 R42 2.59809 0.00071 0.00000 0.00059 0.00060 2.59869 R43 2.80043 0.00010 0.00000 0.00006 0.00006 2.80049 R44 2.87197 -0.00006 0.00000 -0.00013 -0.00014 2.87183 R45 2.61117 -0.00025 0.00000 -0.00165 -0.00165 2.60951 R46 2.32711 -0.00041 0.00000 0.00008 0.00008 2.32719 R47 2.93286 -0.00083 0.00000 -0.00090 -0.00091 2.93195 R48 2.91067 0.00044 0.00000 0.00115 0.00114 2.91181 R49 2.65597 0.00013 0.00000 0.00167 0.00167 2.65763 R50 2.92308 -0.00182 0.00000 -0.00235 -0.00235 2.92073 R51 2.89887 -0.00018 0.00000 0.00181 0.00181 2.90069 R52 2.66045 -0.00058 0.00000 0.00143 0.00143 2.66189 R53 2.90155 -0.00002 0.00000 -0.00075 -0.00074 2.90081 R54 2.70859 -0.00005 0.00000 -0.00025 -0.00025 2.70834 R55 2.91855 0.00061 0.00000 0.00088 0.00087 2.91942 R56 2.66418 -0.00024 0.00000 0.00026 0.00026 2.66444 R57 2.88880 0.00141 0.00000 -0.00297 -0.00297 2.88583 R58 2.71505 0.00056 0.00000 -0.00165 -0.00165 2.71339 R59 2.87441 -0.00081 0.00000 0.00119 0.00119 2.87560 R60 2.71359 -0.00008 0.00000 -0.00080 -0.00079 2.71280 R61 2.72617 -0.00025 0.00000 -0.00258 -0.00258 2.72359 R62 2.69541 0.00167 0.00000 0.00167 0.00167 2.69708 R63 2.79816 -0.00159 0.00000 -0.00289 -0.00289 2.79527 R64 2.68561 0.00002 0.00000 0.00113 0.00113 2.68674 R65 2.73368 0.00146 0.00000 0.00130 0.00130 2.73498 R66 2.75428 0.00144 0.00000 0.00034 0.00034 2.75461 R67 3.02791 -0.00038 0.00000 -0.00002 -0.00002 3.02790 R68 1.83781 -0.00030 0.00000 -0.00030 -0.00030 1.83751 R69 3.03760 -0.00043 0.00000 0.00065 0.00065 3.03825 R70 1.83783 -0.00034 0.00000 -0.00032 -0.00032 1.83751 R71 3.01296 -0.00004 0.00000 0.00004 0.00004 3.01300 R72 1.83750 -0.00028 0.00000 -0.00026 -0.00026 1.83725 R73 3.03814 -0.00047 0.00000 -0.00070 -0.00070 3.03745 R74 1.83679 -0.00035 0.00000 -0.00040 -0.00040 1.83638 R75 2.81056 0.00000 0.00000 -0.00013 -0.00013 2.81044 R76 2.79121 0.00008 0.00000 0.00044 0.00044 2.79165 R77 2.79232 -0.00078 0.00000 -0.00050 -0.00050 2.79182 R78 3.02905 -0.00170 0.00000 -0.00204 -0.00204 3.02701 R79 3.02136 0.00006 0.00000 -0.00162 -0.00162 3.01974 R80 3.00742 0.00178 0.00000 0.00047 0.00047 3.00789 R81 3.08733 -0.00129 0.00000 -0.00369 -0.00369 3.08364 R82 3.10188 0.00317 0.00000 0.00135 0.00135 3.10323 A1 2.02034 0.00005 0.00000 0.00004 0.00004 2.02037 A2 2.01140 0.00008 0.00000 -0.00001 -0.00001 2.01139 A3 2.25138 -0.00013 0.00000 -0.00006 -0.00006 2.25132 A4 2.16501 0.00068 0.00000 0.00061 0.00058 2.16559 A5 2.13601 0.00069 0.00000 -0.00053 -0.00056 2.13545 A6 1.98217 -0.00137 0.00000 -0.00006 -0.00008 1.98209 A7 2.03531 -0.00001 0.00000 -0.00066 -0.00067 2.03465 A8 1.93261 -0.00083 0.00000 0.00046 0.00045 1.93306 A9 2.31433 0.00084 0.00000 0.00011 0.00012 2.31446 A10 2.21176 0.00008 0.00000 0.00071 0.00071 2.21246 A11 1.83598 0.00073 0.00000 -0.00018 -0.00020 1.83578 A12 2.23542 -0.00080 0.00000 -0.00057 -0.00056 2.23487 A13 2.06034 -0.00008 0.00000 0.00020 0.00018 2.06052 A14 2.13946 0.00067 0.00000 -0.00021 -0.00021 2.13925 A15 2.08334 -0.00060 0.00000 0.00005 0.00005 2.08339 A16 2.06375 -0.00001 0.00000 -0.00006 -0.00006 2.06369 A17 2.06605 -0.00005 0.00000 -0.00014 -0.00014 2.06591 A18 2.15339 0.00006 0.00000 0.00020 0.00020 2.15359 A19 2.14720 0.00003 0.00000 -0.00051 -0.00051 2.14668 A20 2.00083 -0.00012 0.00000 -0.00008 -0.00009 2.00074 A21 2.13507 0.00009 0.00000 0.00056 0.00057 2.13564 A22 2.07607 -0.00008 0.00000 -0.00141 -0.00141 2.07466 A23 2.03923 0.00011 0.00000 0.00125 0.00124 2.04047 A24 2.16786 -0.00002 0.00000 0.00016 0.00016 2.16803 A25 2.02683 0.00008 0.00000 0.00009 0.00009 2.02692 A26 2.11869 -0.00000 0.00000 0.00043 0.00043 2.11912 A27 2.13766 -0.00008 0.00000 -0.00052 -0.00052 2.13714 A28 2.01688 -0.00002 0.00000 0.00029 0.00029 2.01717 A29 2.16055 -0.00004 0.00000 -0.00054 -0.00054 2.16001 A30 2.10535 0.00005 0.00000 0.00028 0.00028 2.10564 A31 1.83072 -0.00000 0.00000 0.00001 0.00001 1.83073 A32 1.91683 0.00007 0.00000 0.00065 0.00065 1.91748 A33 1.92855 0.00001 0.00000 -0.00006 -0.00006 1.92850 A34 1.92558 -0.00008 0.00000 -0.00109 -0.00109 1.92450 A35 1.94170 0.00002 0.00000 0.00044 0.00044 1.94214 A36 1.91884 -0.00001 0.00000 0.00006 0.00005 1.91889 A37 1.93773 0.00103 0.00000 0.00003 0.00003 1.93777 A38 1.95253 -0.00100 0.00000 -0.00019 -0.00019 1.95235 A39 1.94498 0.00021 0.00000 -0.00110 -0.00110 1.94388 A40 1.76818 0.00170 0.00000 0.00452 0.00450 1.77268 A41 1.96683 -0.00241 0.00000 -0.00166 -0.00165 1.96518 A42 1.88624 0.00052 0.00000 -0.00118 -0.00117 1.88507 A43 1.89683 0.00011 0.00000 -0.00132 -0.00132 1.89551 A44 1.92332 -0.00038 0.00000 -0.00350 -0.00351 1.91981 A45 1.87849 -0.00020 0.00000 0.00138 0.00137 1.87986 A46 1.75598 0.00000 0.00000 0.00239 0.00239 1.75837 A47 2.02382 -0.00054 0.00000 -0.00609 -0.00611 2.01771 A48 1.98209 0.00099 0.00000 0.00675 0.00676 1.98885 A49 1.92175 0.00113 0.00000 -0.00085 -0.00085 1.92091 A50 1.93736 0.00065 0.00000 -0.00197 -0.00197 1.93538 A51 1.89166 0.00005 0.00000 -0.00029 -0.00029 1.89137 A52 1.79690 -0.00067 0.00000 -0.00078 -0.00079 1.79611 A53 2.02366 -0.00135 0.00000 0.00188 0.00188 2.02554 A54 1.89095 0.00022 0.00000 0.00188 0.00188 1.89283 A55 1.95780 -0.00007 0.00000 -0.00026 -0.00026 1.95754 A56 1.94533 -0.00002 0.00000 0.00271 0.00272 1.94805 A57 1.95583 0.00045 0.00000 -0.00135 -0.00136 1.95447 A58 1.76503 0.00064 0.00000 0.00131 0.00129 1.76633 A59 1.94605 -0.00140 0.00000 -0.00184 -0.00184 1.94421 A60 1.88394 0.00041 0.00000 -0.00023 -0.00023 1.88371 A61 1.90006 0.00129 0.00000 0.00021 0.00021 1.90027 A62 1.91416 -0.00241 0.00000 -0.00220 -0.00221 1.91195 A63 1.89712 -0.00132 0.00000 -0.00011 -0.00010 1.89702 A64 1.99038 -0.00174 0.00000 -0.00100 -0.00099 1.98939 A65 1.87110 -0.00185 0.00000 -0.00144 -0.00146 1.86964 A66 1.88871 0.00606 0.00000 0.00462 0.00463 1.89334 A67 1.88780 0.00133 0.00000 0.00338 0.00339 1.89118 A68 1.90028 0.00070 0.00000 0.00277 0.00278 1.90306 A69 1.90155 -0.00055 0.00000 0.00139 0.00139 1.90294 A70 1.99123 -0.00267 0.00000 -0.00291 -0.00291 1.98831 A71 1.82764 0.00007 0.00000 -0.00192 -0.00193 1.82571 A72 1.95220 0.00113 0.00000 -0.00255 -0.00256 1.94964 A73 1.93107 -0.00050 0.00000 -0.00186 -0.00186 1.92921 A74 1.86164 -0.00238 0.00000 0.00268 0.00268 1.86432 A75 1.93341 -0.00016 0.00000 -0.00239 -0.00239 1.93103 A76 2.00686 0.00248 0.00000 0.00205 0.00204 2.00891 A77 1.82593 -0.00055 0.00000 0.00056 0.00055 1.82648 A78 1.90572 0.00119 0.00000 -0.00134 -0.00133 1.90439 A79 1.92586 -0.00003 0.00000 -0.00345 -0.00345 1.92241 A80 1.90338 -0.00030 0.00000 -0.00190 -0.00190 1.90148 A81 1.89839 0.00048 0.00000 0.00366 0.00366 1.90205 A82 1.94971 0.00088 0.00000 0.00558 0.00559 1.95530 A83 1.87065 -0.00057 0.00000 -0.00046 -0.00047 1.87018 A84 1.91507 -0.00047 0.00000 -0.00341 -0.00341 1.91167 A85 1.91176 0.00025 0.00000 -0.00177 -0.00177 1.90999 A86 1.94624 -0.00559 0.00000 -0.00638 -0.00638 1.93986 A87 1.85346 -0.00033 0.00000 0.00174 0.00175 1.85521 A88 1.94477 0.00380 0.00000 0.00242 0.00241 1.94718 A89 1.90733 -0.00170 0.00000 -0.00014 -0.00015 1.90717 A90 1.89769 0.00343 0.00000 0.00424 0.00424 1.90192 A91 1.91601 0.00058 0.00000 -0.00083 -0.00083 1.91518 A92 1.93213 -0.00111 0.00000 -0.00301 -0.00301 1.92912 A93 1.85879 -0.00249 0.00000 -0.00210 -0.00210 1.85669 A94 1.92633 -0.00166 0.00000 0.00021 0.00020 1.92653 A95 1.89340 -0.00082 0.00000 0.00409 0.00409 1.89749 A96 1.93565 0.00550 0.00000 0.00170 0.00169 1.93735 A97 1.93815 0.00012 0.00000 -0.00046 -0.00047 1.93768 A98 2.06878 0.00001 0.00000 -0.00008 -0.00009 2.06869 A99 1.82869 0.00112 0.00000 -0.00034 -0.00034 1.82835 A100 1.84513 0.00034 0.00000 0.00022 0.00021 1.84534 A101 2.21685 0.00529 0.00000 0.00463 0.00463 2.22148 A102 2.18879 -0.00558 0.00000 -0.00476 -0.00476 2.18403 A103 2.05093 -0.00008 0.00000 -0.00002 -0.00004 2.05089 A104 2.14495 -0.00069 0.00000 -0.00255 -0.00260 2.14235 A105 2.05402 0.00084 0.00000 0.00635 0.00632 2.06034 A106 2.05243 -0.00007 0.00000 0.00197 0.00197 2.05440 A107 2.03284 -0.00016 0.00000 0.00126 0.00125 2.03409 A108 2.07836 0.00010 0.00000 -0.00013 -0.00014 2.07822 A109 2.03500 0.00000 0.00000 0.00182 0.00180 2.03679 A110 2.00931 0.00002 0.00000 0.00192 0.00190 2.01121 A111 2.11041 -0.00006 0.00000 0.00158 0.00156 2.11198 A112 1.95011 -0.00016 0.00000 -0.00100 -0.00100 1.94911 A113 1.95203 -0.00022 0.00000 -0.00184 -0.00184 1.95019 A114 1.99278 0.00014 0.00000 0.00121 0.00121 1.99400 A115 1.90836 0.00001 0.00000 -0.00038 -0.00038 1.90798 A116 1.94277 0.00078 0.00000 0.00102 0.00099 1.94376 A117 1.91884 -0.00006 0.00000 0.00166 0.00165 1.92049 A118 1.86228 0.00032 0.00000 0.00213 0.00213 1.86441 A119 1.89134 0.00066 0.00000 0.00214 0.00214 1.89348 A120 1.91279 -0.00225 0.00000 -0.00058 -0.00058 1.91222 A121 2.13479 -0.00151 0.00000 0.00404 0.00404 2.13883 A122 2.13265 0.00124 0.00000 -0.01007 -0.01007 2.12259 A123 2.12536 -0.00014 0.00000 0.00207 0.00207 2.12744 A124 2.18633 0.01708 0.00000 0.00222 0.00222 2.18855 A125 1.80235 -0.00022 0.00000 -0.00008 -0.00008 1.80226 A126 2.01846 0.00023 0.00000 0.00002 0.00002 2.01847 A127 1.78123 0.00050 0.00000 0.00100 0.00100 1.78223 A128 2.02216 0.00001 0.00000 -0.00156 -0.00156 2.02060 A129 1.78352 0.00056 0.00000 0.00058 0.00058 1.78410 A130 2.02094 -0.00095 0.00000 0.00032 0.00032 2.02126 A131 1.99714 -0.00101 0.00000 -0.00012 -0.00012 1.99703 A132 1.83799 0.00329 0.00000 0.00528 0.00528 1.84327 A133 1.76820 -0.00131 0.00000 0.00192 0.00192 1.77011 A134 2.03479 0.00042 0.00000 -0.00428 -0.00428 2.03051 A135 1.99774 0.00404 0.00000 -0.00259 -0.00259 1.99515 A136 1.79701 -0.00605 0.00000 0.00107 0.00106 1.79807 A137 2.03325 -0.00000 0.00000 -0.00051 -0.00051 2.03274 A138 1.80103 -0.00186 0.00000 -0.00326 -0.00326 1.79776 A139 1.70762 -0.00433 0.00000 0.00295 0.00295 1.71057 A140 2.05830 -0.00142 0.00000 0.00035 0.00035 2.05865 A141 2.01320 0.00015 0.00000 -0.00299 -0.00299 2.01022 A142 1.80195 0.00756 0.00000 0.00424 0.00424 1.80619 D1 3.13344 -0.00004 0.00000 -0.00291 -0.00291 3.13053 D2 -0.02132 -0.00007 0.00000 -0.00596 -0.00596 -0.02728 D3 -3.14015 0.00005 0.00000 -0.00081 -0.00081 -3.14096 D4 0.01455 0.00008 0.00000 0.00223 0.00223 0.01678 D5 -3.12497 0.00058 0.00000 0.01144 0.01145 -3.11352 D6 0.01828 0.00031 0.00000 -0.00078 -0.00078 0.01750 D7 3.12277 -0.00033 0.00000 -0.00514 -0.00513 3.11764 D8 0.24262 0.00055 0.00000 -0.00453 -0.00453 0.23809 D9 -0.02045 -0.00007 0.00000 0.00686 0.00686 -0.01359 D10 -2.90060 0.00081 0.00000 0.00747 0.00746 -2.89313 D11 0.03037 0.00044 0.00000 0.00693 0.00693 0.03730 D12 -3.10401 0.00029 0.00000 0.01177 0.01177 -3.09224 D13 3.13152 0.00054 0.00000 0.00501 0.00501 3.13653 D14 -0.00286 0.00040 0.00000 0.00985 0.00985 0.00698 D15 -0.03584 -0.00039 0.00000 -0.01045 -0.01045 -0.04629 D16 3.11640 -0.00044 0.00000 -0.01424 -0.01424 3.10216 D17 -3.12604 -0.00046 0.00000 -0.00801 -0.00801 -3.13405 D18 0.02620 -0.00052 0.00000 -0.01180 -0.01179 0.01441 D19 -0.00911 -0.00045 0.00000 -0.00578 -0.00578 -0.01489 D20 3.08335 -0.00036 0.00000 -0.00814 -0.00814 3.07521 D21 -0.00285 -0.00021 0.00000 0.00094 0.00094 -0.00191 D22 3.12991 -0.00003 0.00000 -0.00499 -0.00499 3.12491 D23 0.01306 -0.00018 0.00000 -0.00972 -0.00972 0.00334 D24 2.89864 0.00104 0.00000 -0.00851 -0.00851 2.89013 D25 -3.12120 -0.00034 0.00000 -0.00480 -0.00480 -3.12599 D26 -0.23561 0.00089 0.00000 -0.00359 -0.00359 -0.23920 D27 0.01647 0.00015 0.00000 0.00653 0.00653 0.02301 D28 -3.13542 0.00022 0.00000 0.01019 0.01019 -3.12522 D29 -2.93072 -0.00041 0.00000 -0.01039 -0.01039 -2.94110 D30 -0.30652 -0.00068 0.00000 -0.00362 -0.00362 -0.31014 D31 0.22166 -0.00048 0.00000 -0.01422 -0.01422 0.20744 D32 2.84585 -0.00074 0.00000 -0.00745 -0.00745 2.83840 D33 0.00655 -0.00003 0.00000 -0.00006 -0.00006 0.00649 D34 3.13274 -0.00003 0.00000 -0.00209 -0.00209 3.13065 D35 -3.13470 -0.00005 0.00000 0.00056 0.00057 -3.13412 D36 -0.00850 -0.00005 0.00000 -0.00147 -0.00146 -0.00997 D37 -0.86130 -0.00003 0.00000 -0.00280 -0.00280 -0.86410 D38 1.14837 -0.00004 0.00000 -0.00304 -0.00303 1.14533 D39 -2.98692 -0.00007 0.00000 -0.00319 -0.00318 -2.99010 D40 2.27995 -0.00000 0.00000 -0.00343 -0.00343 2.27652 D41 -1.99357 -0.00001 0.00000 -0.00366 -0.00366 -1.99724 D42 0.15433 -0.00005 0.00000 -0.00381 -0.00381 0.15051 D43 2.97471 0.00016 0.00000 0.00431 0.00430 2.97901 D44 0.11413 -0.00025 0.00000 -0.01235 -0.01232 0.10181 D45 -0.15268 0.00016 0.00000 0.00618 0.00618 -0.14650 D46 -3.01326 -0.00025 0.00000 -0.01047 -0.01044 -3.02370 D47 0.00271 -0.00009 0.00000 -0.00143 -0.00142 0.00129 D48 -3.13814 -0.00007 0.00000 -0.00138 -0.00137 -3.13951 D49 -3.13144 -0.00002 0.00000 -0.00056 -0.00056 -3.13200 D50 0.01088 0.00000 0.00000 -0.00050 -0.00050 0.01038 D51 -2.98254 -0.00005 0.00000 -0.00434 -0.00434 -2.98689 D52 -0.10705 0.00009 0.00000 0.01004 0.01006 -0.09698 D53 0.15176 -0.00012 0.00000 -0.00520 -0.00521 0.14655 D54 3.02726 0.00002 0.00000 0.00917 0.00920 3.03646 D55 3.13966 0.00026 0.00000 0.01004 0.01004 -3.13348 D56 0.02827 0.00022 0.00000 0.00896 0.00896 0.03723 D57 -0.00267 0.00024 0.00000 0.00998 0.00998 0.00731 D58 -3.11407 0.00020 0.00000 0.00891 0.00890 -3.10516 D59 -2.27320 0.00002 0.00000 0.00395 0.00395 -2.26924 D60 1.98383 0.00001 0.00000 0.00371 0.00371 1.98754 D61 -0.15457 0.00010 0.00000 0.00476 0.00476 -0.14981 D62 0.86918 0.00004 0.00000 0.00401 0.00401 0.87319 D63 -1.15698 0.00003 0.00000 0.00377 0.00377 -1.15321 D64 2.98780 0.00012 0.00000 0.00482 0.00482 2.99262 D65 2.96960 -0.00005 0.00000 0.00204 0.00204 2.97164 D66 0.36886 0.00002 0.00000 -0.00878 -0.00878 0.36008 D67 -0.20116 -0.00002 0.00000 0.00306 0.00307 -0.19809 D68 -2.80190 0.00005 0.00000 -0.00775 -0.00776 -2.80965 D69 -0.59577 -0.00029 0.00000 0.00203 0.00204 -0.59373 D70 -2.66251 -0.00120 0.00000 0.00513 0.00514 -2.65737 D71 1.55938 -0.00032 0.00000 0.00238 0.00238 1.56176 D72 1.48010 -0.00007 0.00000 0.00431 0.00431 1.48441 D73 -0.58664 -0.00097 0.00000 0.00741 0.00742 -0.57922 D74 -2.64794 -0.00009 0.00000 0.00465 0.00465 -2.64328 D75 -2.79162 0.00048 0.00000 0.00476 0.00476 -2.78686 D76 1.42483 -0.00043 0.00000 0.00786 0.00786 1.43269 D77 -0.63647 0.00045 0.00000 0.00510 0.00510 -0.63137 D78 -1.77225 -0.00012 0.00000 -0.00972 -0.00973 -1.78197 D79 0.37134 -0.00348 0.00000 -0.01311 -0.01312 0.35823 D80 2.46164 0.00178 0.00000 -0.00892 -0.00892 2.45271 D81 2.44572 -0.00183 0.00000 -0.01222 -0.01222 2.43350 D82 -1.69387 -0.00519 0.00000 -0.01561 -0.01561 -1.70949 D83 0.39642 0.00006 0.00000 -0.01142 -0.01142 0.38500 D84 0.37531 -0.00014 0.00000 -0.01204 -0.01204 0.36327 D85 2.51891 -0.00350 0.00000 -0.01544 -0.01543 2.50347 D86 -1.67399 0.00175 0.00000 -0.01124 -0.01124 -1.68523 D87 -0.87785 0.00007 0.00000 0.00111 0.00110 -0.87674 D88 1.31408 -0.00027 0.00000 -0.00102 -0.00101 1.31307 D89 -3.02999 0.00083 0.00000 0.00286 0.00285 -3.02714 D90 0.71055 0.00048 0.00000 0.00253 0.00253 0.71308 D91 -1.36409 0.00017 0.00000 -0.00128 -0.00128 -1.36537 D92 2.92044 -0.00008 0.00000 -0.00096 -0.00096 2.91948 D93 2.73043 0.00010 0.00000 -0.00077 -0.00077 2.72966 D94 0.65579 -0.00021 0.00000 -0.00458 -0.00458 0.65121 D95 -1.34287 -0.00046 0.00000 -0.00426 -0.00426 -1.34713 D96 -1.40727 0.00103 0.00000 0.00596 0.00595 -1.40131 D97 2.80127 0.00072 0.00000 0.00216 0.00215 2.80342 D98 0.80261 0.00047 0.00000 0.00247 0.00247 0.80508 D99 -2.92856 -0.00021 0.00000 0.00179 0.00179 -2.92676 D100 -0.81128 -0.00009 0.00000 0.00588 0.00587 -0.80541 D101 1.32875 -0.00022 0.00000 -0.00038 -0.00038 1.32837 D102 1.35466 -0.00019 0.00000 0.00342 0.00343 1.35808 D103 -2.81125 -0.00007 0.00000 0.00751 0.00751 -2.80375 D104 -0.67123 -0.00020 0.00000 0.00125 0.00125 -0.66997 D105 -0.81963 -0.00006 0.00000 0.00568 0.00567 -0.81396 D106 1.29764 0.00006 0.00000 0.00976 0.00975 1.30739 D107 -2.84551 -0.00007 0.00000 0.00350 0.00349 -2.84202 D108 2.52083 0.00046 0.00000 -0.02467 -0.02467 2.49616 D109 -1.63477 0.00008 0.00000 -0.02945 -0.02945 -1.66422 D110 0.38688 0.00044 0.00000 -0.02561 -0.02562 0.36126 D111 2.73018 0.00018 0.00000 0.00409 0.00409 2.73427 D112 0.61999 0.00192 0.00000 0.00052 0.00052 0.62051 D113 -1.47013 -0.00059 0.00000 0.00063 0.00064 -1.46949 D114 -1.49722 0.00143 0.00000 0.00176 0.00176 -1.49547 D115 2.67577 0.00316 0.00000 -0.00181 -0.00181 2.67396 D116 0.58565 0.00066 0.00000 -0.00170 -0.00170 0.58395 D117 0.65507 -0.00039 0.00000 0.00444 0.00444 0.65951 D118 -1.45511 0.00134 0.00000 0.00087 0.00087 -1.45424 D119 2.73795 -0.00117 0.00000 0.00098 0.00098 2.73893 D120 1.21082 0.00010 0.00000 0.01250 0.01250 1.22333 D121 -0.95994 -0.00046 0.00000 0.01249 0.01249 -0.94746 D122 -2.96860 0.00103 0.00000 0.01106 0.01106 -2.95754 D123 1.69740 0.00009 0.00000 0.00361 0.00361 1.70101 D124 -0.42308 -0.00011 0.00000 0.00463 0.00464 -0.41845 D125 -2.52135 0.00032 0.00000 0.00583 0.00582 -2.51552 D126 -2.50218 0.00036 0.00000 0.00525 0.00525 -2.49692 D127 1.66053 0.00016 0.00000 0.00628 0.00628 1.66681 D128 -0.43774 0.00059 0.00000 0.00747 0.00747 -0.43027 D129 -0.45752 -0.00075 0.00000 0.00371 0.00371 -0.45382 D130 -2.57800 -0.00095 0.00000 0.00473 0.00473 -2.57327 D131 1.60692 -0.00052 0.00000 0.00593 0.00592 1.61284 D132 1.29573 0.00050 0.00000 0.02718 0.02718 1.32291 D133 -0.91523 0.00134 0.00000 0.03007 0.03007 -0.88517 D134 -2.83892 0.00105 0.00000 0.02956 0.02956 -2.80935 D135 0.96654 -0.00123 0.00000 0.01414 0.01414 0.98068 D136 3.10872 -0.00219 0.00000 0.00900 0.00900 3.11772 D137 -1.07124 0.00031 0.00000 0.01311 0.01312 -1.05812 D138 -1.16934 0.00014 0.00000 0.01623 0.01622 -1.15312 D139 0.97284 -0.00083 0.00000 0.01110 0.01109 0.98392 D140 3.07606 0.00168 0.00000 0.01521 0.01521 3.09127 D141 3.03350 -0.00065 0.00000 0.01546 0.01546 3.04896 D142 -1.10751 -0.00161 0.00000 0.01032 0.01033 -1.09718 D143 0.99572 0.00090 0.00000 0.01443 0.01445 1.01016 D144 -2.08752 0.00103 0.00000 0.01261 0.01260 -2.07491 D145 -0.03630 0.00085 0.00000 0.01202 0.01201 -0.02429 D146 2.11790 0.00121 0.00000 0.01267 0.01266 2.13057 D147 -2.49617 -0.00089 0.00000 -0.01389 -0.01389 -2.51006 D148 1.66207 0.00025 0.00000 -0.01097 -0.01097 1.65110 D149 -0.43677 -0.00122 0.00000 -0.01735 -0.01735 -0.45412 D150 1.67667 -0.00133 0.00000 -0.01831 -0.01830 1.65837 D151 -0.44828 -0.00020 0.00000 -0.01539 -0.01538 -0.46366 D152 -2.54712 -0.00166 0.00000 -0.02176 -0.02176 -2.56888 D153 -0.39376 -0.00038 0.00000 -0.01192 -0.01192 -0.40568 D154 -2.51871 0.00075 0.00000 -0.00900 -0.00900 -2.52771 D155 1.66564 -0.00071 0.00000 -0.01537 -0.01538 1.65026 D156 -1.59877 -0.00081 0.00000 -0.00036 -0.00036 -1.59912 D157 0.41757 0.00052 0.00000 0.00320 0.00320 0.42077 D158 2.58275 -0.00204 0.00000 -0.00313 -0.00313 2.57961 D159 -3.01114 0.00019 0.00000 0.01442 0.01442 -2.99672 D160 0.44068 -0.00006 0.00000 0.01404 0.01404 0.45472 D161 -0.86341 -0.00060 0.00000 0.01539 0.01540 -0.84801 D162 2.58841 -0.00085 0.00000 0.01501 0.01502 2.60343 D163 1.18199 0.00110 0.00000 0.01645 0.01645 1.19844 D164 -1.64937 0.00085 0.00000 0.01607 0.01607 -1.63330 D165 1.73218 -0.00207 0.00000 -0.00999 -0.01000 1.72218 D166 -0.34912 -0.00107 0.00000 -0.00689 -0.00689 -0.35601 D167 -2.50582 -0.00435 0.00000 -0.00892 -0.00893 -2.51475 D168 1.96572 0.00005 0.00000 0.00899 0.00900 1.97472 D169 -0.89440 -0.00022 0.00000 -0.00673 -0.00674 -0.90113 D170 -2.18404 0.00039 0.00000 0.00700 0.00701 -2.17702 D171 1.23903 0.00011 0.00000 -0.00872 -0.00872 1.23031 D172 -0.11201 -0.00008 0.00000 0.00770 0.00770 -0.10431 D173 -2.97212 -0.00035 0.00000 -0.00802 -0.00803 -2.98015 D174 2.10136 -0.00099 0.00000 -0.00972 -0.00972 2.09164 D175 0.01917 -0.00090 0.00000 -0.00735 -0.00735 0.01182 D176 -2.10103 -0.00134 0.00000 -0.01185 -0.01185 -2.11287 D177 2.41104 -0.00470 0.00000 0.01172 0.01172 2.42275 D178 0.35036 -0.00394 0.00000 0.01292 0.01292 0.36329 D179 -1.77583 -0.00968 0.00000 0.00741 0.00741 -1.76842 D180 -2.11448 0.00036 0.00000 -0.01039 -0.01038 -2.12487 D181 -0.05309 -0.00072 0.00000 -0.01038 -0.01039 -0.06347 D182 2.06523 0.00012 0.00000 -0.00640 -0.00640 2.05884 D183 2.86612 -0.00046 0.00000 -0.00844 -0.00844 2.85768 D184 0.63882 -0.00045 0.00000 -0.00636 -0.00636 0.63245 D185 -1.57063 0.00023 0.00000 -0.00753 -0.00753 -1.57816 D186 -1.63174 0.00023 0.00000 -0.00031 -0.00031 -1.63206 D187 0.59324 0.00036 0.00000 -0.00140 -0.00140 0.59184 D188 2.80675 -0.00041 0.00000 -0.00154 -0.00154 2.80521 D189 3.10807 -0.00046 0.00000 -0.00417 -0.00417 3.10390 D190 0.85064 -0.00295 0.00000 -0.00274 -0.00274 0.84790 D191 -1.01637 0.00305 0.00000 -0.00610 -0.00611 -1.02248 D192 0.08845 -0.00033 0.00000 -0.01854 -0.01854 0.06992 D193 -2.19577 0.00317 0.00000 -0.01582 -0.01582 -2.21159 D194 2.24343 -0.00314 0.00000 -0.02041 -0.02041 2.22302 D195 -2.96610 -0.00066 0.00000 -0.01392 -0.01392 -2.98002 D196 -1.10504 -0.00059 0.00000 -0.01355 -0.01355 -1.11859 D197 1.10925 -0.00074 0.00000 -0.01489 -0.01489 1.09436 D198 2.23006 -0.00337 0.00000 -0.02656 -0.02656 2.20350 D199 -0.00495 -0.00513 0.00000 -0.02772 -0.02772 -0.03267 D200 -2.20721 -0.00586 0.00000 -0.02243 -0.02243 -2.22964 D201 2.45479 -0.00355 0.00000 0.02453 0.02454 2.47933 D202 0.18568 -0.00083 0.00000 0.02786 0.02786 0.21354 D203 -2.05717 -0.00654 0.00000 0.02796 0.02795 -2.02922 D204 -2.55780 -0.00201 0.00000 -0.00515 -0.00515 -2.56295 D205 -0.39947 -0.00194 0.00000 -0.00539 -0.00539 -0.40486 D206 1.82640 -0.00337 0.00000 -0.01169 -0.01169 1.81471 D207 -3.01759 0.00055 0.00000 0.00101 0.00102 -3.01657 D208 -0.84810 -0.00227 0.00000 0.00090 0.00090 -0.84720 D209 1.42239 0.00215 0.00000 0.00271 0.00270 1.42509 Item Value Threshold Converged? Maximum Force 0.017076 0.002500 NO RMS Force 0.001706 0.001667 NO Maximum Displacement 0.166619 0.010000 NO RMS Displacement 0.034066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.825575 -4.043950 4.481633 2 1 0 1.443732 -0.784601 -0.896104 3 1 0 -8.019705 1.688244 -1.668436 4 1 0 -5.841570 1.868882 -0.577655 5 1 0 -5.630880 -2.254747 0.061365 6 1 0 -9.187975 -0.541611 -1.294280 7 1 0 -8.224655 -0.716620 -2.748305 8 1 0 5.258924 1.163875 -1.615636 9 1 0 -3.042598 0.563308 -1.932996 10 1 0 3.571959 -0.536627 -1.493883 11 1 0 -3.459470 -1.591014 -0.913843 12 1 0 5.101515 1.904086 1.085903 13 1 0 -1.896904 1.427256 0.764165 14 1 0 4.573856 -1.407214 1.261404 15 1 0 -4.471337 -0.469745 1.433461 16 1 0 3.998717 3.250101 -0.685821 17 1 0 2.755922 1.987738 -0.902989 18 1 0 -3.516867 3.293066 -0.921812 19 1 0 -1.894608 2.870685 -1.541712 20 1 0 -1.513832 -4.064812 3.416628 21 1 0 -1.710708 -3.100306 1.988472 22 1 0 -9.332047 -4.261230 -1.617272 23 1 0 -9.435216 -2.654540 -2.221745 24 1 0 7.035287 0.007130 -0.855105 25 1 0 -0.537623 0.567481 -0.734565 26 1 0 -1.375081 -1.463058 0.394354 27 6 0 2.275567 -3.621788 3.643006 28 6 0 1.458557 -1.403418 -0.012276 29 6 0 0.868933 -2.653069 1.612287 30 6 0 2.232026 -2.424080 1.792606 31 6 0 0.219126 -3.413227 2.608317 32 6 0 -7.493266 0.784576 -1.374932 33 6 0 -6.299008 0.911140 -0.781386 34 6 0 -6.158412 -1.428600 -0.405158 35 6 0 -7.358856 -1.663483 -0.984003 36 6 0 -7.851088 -3.059954 -0.922581 37 6 0 -8.145725 -0.550352 -1.655784 38 6 0 5.216762 0.630330 -0.654490 39 6 0 -2.458165 0.373811 -1.022425 40 6 0 4.389541 -0.676357 -0.778982 41 6 0 -3.117472 -0.788909 -0.246393 42 6 0 4.406590 1.409679 0.399309 43 6 0 -2.648632 1.526663 -0.027030 44 6 0 3.845593 -0.874657 0.642690 45 6 0 -4.304040 -0.065007 0.427927 46 6 0 3.450761 2.443320 -0.192345 47 6 0 -2.530377 2.908476 -0.653279 48 7 0 2.994524 -2.882114 2.788543 49 7 0 0.964267 -3.902735 3.619379 50 7 0 0.410349 -2.014401 0.470925 51 7 0 2.609254 -1.610562 0.727187 52 7 0 -5.551589 -0.195539 -0.356039 53 7 0 -1.110831 -3.670518 2.577930 54 7 0 -9.072222 -3.288658 -1.525402 55 8 0 6.402587 -3.472418 -2.544997 56 8 0 4.957749 -1.728419 -3.642789 57 8 0 1.181542 2.255849 2.755745 58 8 0 -0.833384 6.079115 0.582216 59 8 0 -7.251592 -3.972453 -0.352904 60 8 0 7.192741 -0.979376 -2.493991 61 8 0 0.603001 1.603000 0.324448 62 8 0 -0.010492 4.510717 -1.353208 63 8 0 3.636967 0.447863 1.137074 64 8 0 -3.951412 1.308169 0.534956 65 8 0 6.504527 0.407231 -0.135129 66 8 0 -1.119313 0.166508 -1.408020 67 8 0 -2.270258 -1.274075 0.770877 68 8 0 5.120600 -1.851000 -1.152892 69 8 0 2.700605 3.059287 0.881195 70 8 0 -1.960020 3.862420 0.289860 71 8 0 0.399537 4.053671 1.209301 72 15 0 6.036652 -1.914503 -2.465390 73 15 0 1.196124 2.629526 1.205811 74 15 0 -0.577845 4.599755 0.007966 75 1 0 7.222625 -3.673816 -2.062836 76 1 0 5.376692 -1.447217 -4.474000 77 1 0 1.602086 2.918046 3.330087 78 1 0 -0.623602 6.731946 -0.106367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0712398 0.0316845 0.0263006 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7618.8262361053 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63753508 A.U. after 11 cycles Convg = 0.8756D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006287844 RMS 0.000627217 Step number 52 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.58D-01 DXMaxT set to 7.51D-01 Eigenvalues --- -0.15653 0.00132 0.00291 0.00354 0.00572 Eigenvalues --- 0.00636 0.00804 0.00884 0.00982 0.01247 Eigenvalues --- 0.01404 0.01449 0.01731 0.01833 0.01928 Eigenvalues --- 0.01976 0.02048 0.02137 0.02191 0.02217 Eigenvalues --- 0.02229 0.02283 0.02327 0.02330 0.02386 Eigenvalues --- 0.02457 0.02526 0.02590 0.02615 0.02718 Eigenvalues --- 0.02843 0.02867 0.02985 0.03061 0.03230 Eigenvalues --- 0.03327 0.03472 0.03835 0.03877 0.04017 Eigenvalues --- 0.04087 0.04217 0.04410 0.04471 0.04768 Eigenvalues --- 0.04812 0.04998 0.05026 0.05088 0.05101 Eigenvalues --- 0.05148 0.05242 0.05421 0.05475 0.05494 Eigenvalues --- 0.05522 0.05574 0.05615 0.05656 0.05754 Eigenvalues --- 0.05782 0.05922 0.06039 0.06193 0.06351 Eigenvalues --- 0.06677 0.06841 0.07128 0.07178 0.07679 Eigenvalues --- 0.07820 0.07950 0.08159 0.08458 0.08581 Eigenvalues --- 0.09924 0.10049 0.10477 0.11064 0.11129 Eigenvalues --- 0.11870 0.12094 0.12449 0.13323 0.13749 Eigenvalues --- 0.14280 0.14315 0.14531 0.14733 0.15247 Eigenvalues --- 0.15322 0.15409 0.15668 0.15928 0.15955 Eigenvalues --- 0.15985 0.15997 0.15999 0.16000 0.16003 Eigenvalues --- 0.16007 0.16023 0.16038 0.16070 0.16088 Eigenvalues --- 0.16385 0.16640 0.16661 0.16916 0.17810 Eigenvalues --- 0.17910 0.18765 0.19066 0.19276 0.19691 Eigenvalues --- 0.20201 0.20448 0.20677 0.21142 0.21483 Eigenvalues --- 0.21744 0.21961 0.22020 0.22629 0.22786 Eigenvalues --- 0.23235 0.23327 0.23479 0.23606 0.23900 Eigenvalues --- 0.24494 0.24691 0.24867 0.24932 0.24969 Eigenvalues --- 0.25069 0.25114 0.25201 0.25465 0.25569 Eigenvalues --- 0.25861 0.26720 0.27518 0.28014 0.28126 Eigenvalues --- 0.28399 0.29097 0.29836 0.31800 0.33826 Eigenvalues --- 0.33927 0.34065 0.34096 0.34108 0.34238 Eigenvalues --- 0.34245 0.34284 0.34326 0.34346 0.34389 Eigenvalues --- 0.34462 0.34484 0.34537 0.34642 0.36382 Eigenvalues --- 0.36973 0.37507 0.38404 0.38769 0.39646 Eigenvalues --- 0.39824 0.40388 0.41035 0.41624 0.42658 Eigenvalues --- 0.43264 0.43998 0.44369 0.44827 0.45939 Eigenvalues --- 0.48400 0.48558 0.48968 0.49653 0.50085 Eigenvalues --- 0.50441 0.50575 0.50995 0.51346 0.51813 Eigenvalues --- 0.52005 0.53085 0.53272 0.53392 0.54620 Eigenvalues --- 0.55363 0.55821 0.56112 0.56699 0.57527 Eigenvalues --- 0.58508 0.60852 0.61105 0.61177 0.61894 Eigenvalues --- 0.62514 0.64325 0.65219 0.71332 0.76672 Eigenvalues --- 0.76810 0.76847 0.78018 0.84355 0.91306 Eigenvalues --- 0.92975 0.94541 0.95270 0.96212 0.99121 Eigenvalues --- 0.99374 0.99616 1.00107 1.00918 1.01238 Eigenvalues --- 1.48020 3.04967 12.693531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.156530 Eigenvector: 1 R1 0.00578 R2 -0.00138 R3 0.00747 R4 0.00907 R5 0.00050 R6 -0.00161 R7 0.00044 R8 -0.00699 R9 0.00769 R10 -0.00202 R11 -0.00876 R12 0.00297 R13 -0.00424 R14 -0.00181 R15 -0.00369 R16 -0.00172 R17 0.00167 R18 0.00108 R19 0.00070 R20 0.00613 R21 0.00659 R22 0.00929 R23 0.01029 R24 -0.00163 R25 0.00323 R26 0.01234 R27 -0.00116 R28 -0.00102 R29 -0.00485 R30 0.00009 R31 0.00181 R32 0.00345 R33 0.00907 R34 -0.00466 R35 0.00861 R36 0.00008 R37 0.00788 R38 -0.00187 R39 0.00062 R40 0.00105 R41 0.00609 R42 0.00453 R43 -0.00122 R44 -0.00023 R45 0.01525 R46 -0.00005 R47 -0.00661 R48 -0.00003 R49 0.00157 R50 0.01441 R51 0.00430 R52 0.03503 R53 -0.01253 R54 0.00884 R55 0.00392 R56 -0.01974 R57 0.03028 R58 0.00263 R59 0.02373 R60 0.01507 R61 0.00404 R62 -0.00042 R63 0.01721 R64 -0.00613 R65 0.00179 R66 -0.01265 R67 0.00240 R68 0.00305 R69 -0.00488 R70 0.00638 R71 -0.00285 R72 0.00293 R73 0.00282 R74 0.00501 R75 0.00415 R76 0.00249 R77 0.00253 R78 -0.00257 R79 -0.00453 R80 0.00845 R81 0.00409 R82 -0.01913 A1 -0.00016 A2 0.00096 A3 -0.00008 A4 0.01012 A5 -0.01749 A6 0.00805 A7 -0.00559 A8 -0.00090 A9 0.00884 A10 0.00818 A11 0.00068 A12 -0.00910 A13 -0.00100 A14 0.00924 A15 -0.00837 A16 -0.00230 A17 -0.00386 A18 0.00617 A19 0.00268 A20 -0.00820 A21 0.00565 A22 -0.01574 A23 0.01115 A24 0.00443 A25 -0.00675 A26 0.00346 A27 0.00330 A28 -0.00776 A29 0.00873 A30 -0.00079 A31 -0.00247 A32 0.00421 A33 0.00226 A34 -0.00178 A35 0.00515 A36 -0.00699 A37 0.00796 A38 0.01419 A39 -0.00708 A40 0.00043 A41 -0.02179 A42 0.00745 A43 -0.00967 A44 -0.01879 A45 0.03788 A46 0.01485 A47 -0.00232 A48 -0.02573 A49 -0.02126 A50 -0.01989 A51 -0.00987 A52 0.01374 A53 0.04136 A54 -0.00502 A55 -0.00107 A56 0.00733 A57 -0.00089 A58 0.02880 A59 -0.03157 A60 -0.00004 A61 -0.00779 A62 -0.02483 A63 0.01304 A64 0.02141 A65 0.00503 A66 -0.00595 A67 0.03285 A68 0.01401 A69 -0.00085 A70 -0.01971 A71 -0.00704 A72 -0.01823 A73 0.01355 A74 0.00275 A75 -0.03038 A76 -0.05544 A77 0.00245 A78 0.06707 A79 0.02253 A80 -0.00410 A81 -0.00663 A82 0.02258 A83 -0.01640 A84 -0.01904 A85 -0.00345 A86 0.00676 A87 -0.03718 A88 0.01586 A89 0.02282 A90 -0.00693 A91 -0.00020 A92 -0.01211 A93 0.03740 A94 0.04280 A95 -0.01084 A96 -0.05753 A97 -0.00323 A98 0.00324 A99 -0.00362 A100 -0.00508 A101 0.00373 A102 0.00311 A103 -0.01014 A104 -0.01718 A105 0.02936 A106 -0.00050 A107 0.00213 A108 0.01333 A109 -0.01517 A110 -0.01568 A111 -0.01535 A112 -0.00471 A113 -0.00159 A114 0.00000 A115 0.00897 A116 -0.00217 A117 0.03384 A118 -0.02682 A119 0.00352 A120 -0.06099 A121 0.00779 A122 0.09488 A123 0.01684 A124 -0.10621 A125 -0.01605 A126 0.00435 A127 0.01007 A128 0.01156 A129 -0.00605 A130 -0.00594 A131 0.01631 A132 -0.00816 A133 -0.00156 A134 0.00139 A135 -0.03082 A136 0.02391 A137 -0.00219 A138 0.04441 A139 0.02579 A140 -0.01066 A141 0.02700 A142 -0.08442 D1 -0.02139 D2 0.03507 D3 0.02382 D4 -0.03239 D5 -0.02715 D6 0.04383 D7 0.05421 D8 0.04700 D9 -0.01557 D10 -0.02278 D11 -0.02179 D12 -0.00162 D13 0.02729 D14 0.04747 D15 0.02495 D16 0.04627 D17 -0.03699 D18 -0.01567 D19 -0.05624 D20 0.00287 D21 -0.00610 D22 -0.03072 D23 -0.01993 D24 -0.01276 D25 0.00044 D26 0.00760 D27 -0.00138 D28 -0.02193 D29 -0.02656 D30 0.00345 D31 -0.00501 D32 0.02501 D33 -0.00072 D34 0.00854 D35 -0.00656 D36 0.00269 D37 -0.01628 D38 -0.01786 D39 -0.01729 D40 -0.01042 D41 -0.01201 D42 -0.01144 D43 0.01615 D44 0.00275 D45 0.00752 D46 -0.00588 D47 -0.01601 D48 -0.02840 D49 0.00884 D50 -0.00355 D51 0.01737 D52 0.02323 D53 -0.00715 D54 -0.00128 D55 -0.00556 D56 -0.01268 D57 0.00697 D58 -0.00015 D59 0.00991 D60 0.00844 D61 0.01205 D62 -0.00327 D63 -0.00474 D64 -0.00113 D65 -0.04033 D66 0.05555 D67 -0.03327 D68 0.06261 D69 -0.01737 D70 0.00799 D71 -0.01678 D72 0.00291 D73 0.02826 D74 0.00349 D75 0.00260 D76 0.02795 D77 0.00318 D78 0.00009 D79 -0.02309 D80 -0.01395 D81 -0.01584 D82 -0.03901 D83 -0.02988 D84 0.00550 D85 -0.01767 D86 -0.00854 D87 0.04455 D88 0.03262 D89 0.02626 D90 -0.01686 D91 -0.04155 D92 -0.04400 D93 -0.03458 D94 -0.05927 D95 -0.06172 D96 -0.05723 D97 -0.08192 D98 -0.08437 D99 0.06095 D100 0.08960 D101 0.05052 D102 0.07166 D103 0.10032 D104 0.06124 D105 0.07832 D106 0.10698 D107 0.06790 D108 0.20006 D109 0.21475 D110 0.21345 D111 0.03562 D112 0.06144 D113 0.00798 D114 0.00930 D115 0.03512 D116 -0.01834 D117 0.06256 D118 0.08839 D119 0.03492 D120 0.01906 D121 0.02506 D122 -0.01355 D123 0.04506 D124 0.01924 D125 0.03991 D126 0.06344 D127 0.03763 D128 0.05830 D129 0.04144 D130 0.01562 D131 0.03629 D132 -0.04355 D133 -0.01641 D134 -0.03492 D135 -0.09189 D136 -0.08025 D137 -0.04627 D138 -0.07813 D139 -0.06650 D140 -0.03252 D141 -0.09388 D142 -0.08224 D143 -0.04826 D144 0.01633 D145 0.01669 D146 0.04209 D147 -0.11894 D148 -0.13921 D149 -0.11618 D150 -0.15806 D151 -0.17833 D152 -0.15530 D153 -0.12226 D154 -0.14253 D155 -0.11950 D156 -0.05083 D157 -0.01696 D158 -0.05619 D159 0.09058 D160 0.08314 D161 0.07319 D162 0.06575 D163 0.08864 D164 0.08120 D165 0.00511 D166 0.00312 D167 0.03111 D168 -0.05300 D169 -0.06077 D170 -0.01246 D171 -0.02024 D172 -0.03126 D173 -0.03904 D174 -0.01381 D175 -0.02772 D176 -0.03400 D177 0.11620 D178 0.12896 D179 0.09953 D180 0.11134 D181 0.12577 D182 0.13543 D183 -0.01040 D184 -0.01563 D185 -0.01843 D186 0.00808 D187 0.00876 D188 0.00385 D189 0.02640 D190 0.01928 D191 -0.00355 D192 0.09275 D193 0.07060 D194 0.14243 D195 -0.12293 D196 -0.13881 D197 -0.13242 D198 -0.09490 D199 -0.11087 D200 -0.09068 D201 -0.17762 D202 -0.20596 D203 -0.16119 D204 -0.08138 D205 -0.07921 D206 -0.07921 D207 0.03046 D208 0.05821 D209 -0.00565 Cosine: 0.526 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.44173 -0.07083 -0.42559 -0.14494 0.19964 Cosine: 0.916 > 0.670 Length: 1.025 GDIIS step was calculated using 5 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.10121932 RMS(Int)= 0.00179704 Iteration 2 RMS(Cart)= 0.01367678 RMS(Int)= 0.00006256 Iteration 3 RMS(Cart)= 0.00004627 RMS(Int)= 0.00006124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05627 -0.00004 -0.00007 0.00012 0.00005 2.05631 R2 2.03907 0.00016 0.00004 -0.00010 -0.00006 2.03901 R3 2.05268 -0.00012 -0.00014 -0.00004 -0.00018 2.05250 R4 2.04232 -0.00016 -0.00023 -0.00014 -0.00038 2.04195 R5 2.05142 0.00003 -0.00001 0.00051 0.00050 2.05192 R6 2.08474 -0.00007 0.00008 -0.00011 -0.00003 2.08471 R7 2.09366 0.00000 -0.00002 0.00001 -0.00000 2.09365 R8 2.07891 0.00013 -0.00024 -0.00012 -0.00036 2.07855 R9 2.07579 0.00026 -0.00012 0.00061 0.00049 2.07628 R10 2.06927 -0.00016 0.00011 -0.00034 -0.00023 2.06904 R11 2.07511 -0.00015 0.00024 0.00002 0.00026 2.07537 R12 2.06903 0.00001 0.00003 -0.00018 -0.00016 2.06887 R13 2.07092 0.00011 -0.00011 0.00011 -0.00000 2.07092 R14 2.06732 0.00009 -0.00007 -0.00020 -0.00028 2.06705 R15 2.07259 0.00018 -0.00002 0.00006 0.00004 2.07263 R16 2.06549 0.00002 0.00037 0.00032 0.00069 2.06618 R17 2.06609 -0.00009 -0.00027 -0.00070 -0.00097 2.06513 R18 2.06420 -0.00001 -0.00008 -0.00023 -0.00031 2.06389 R19 2.06572 -0.00010 0.00002 -0.00000 0.00001 2.06574 R20 1.90974 -0.00010 -0.00024 -0.00009 -0.00033 1.90941 R21 1.92015 -0.00021 0.00014 0.00068 0.00081 1.92096 R22 1.91026 0.00005 -0.00056 -0.00028 -0.00084 1.90941 R23 1.90737 0.00009 -0.00072 -0.00033 -0.00105 1.90632 R24 1.85169 0.00022 -0.00009 -0.00034 -0.00043 1.85127 R25 1.84448 -0.00008 0.00006 -0.00011 -0.00005 1.84443 R26 1.86961 0.00033 -0.00040 0.00021 -0.00019 1.86943 R27 2.53119 0.00014 0.00021 0.00056 0.00078 2.53197 R28 2.53463 0.00003 -0.00017 -0.00046 -0.00062 2.53401 R29 2.46790 0.00063 -0.00016 0.00060 0.00045 2.46835 R30 2.61426 0.00044 0.00007 0.00025 0.00032 2.61459 R31 2.63410 0.00016 -0.00015 -0.00044 -0.00060 2.63350 R32 2.66724 0.00004 0.00005 0.00096 0.00101 2.66824 R33 2.61910 -0.00007 -0.00014 0.00048 0.00033 2.61943 R34 2.52340 0.00017 0.00011 0.00021 0.00031 2.52371 R35 2.63156 0.00023 -0.00080 0.00043 -0.00037 2.63120 R36 2.54735 -0.00001 0.00020 0.00037 0.00056 2.54791 R37 2.56050 -0.00005 -0.00105 -0.00169 -0.00274 2.55775 R38 2.53151 0.00007 0.00000 0.00024 0.00024 2.53175 R39 2.85756 0.00004 -0.00003 0.00055 0.00046 2.85802 R40 2.64851 -0.00016 -0.00024 -0.00142 -0.00159 2.64692 R41 2.55728 -0.00008 -0.00032 -0.00009 -0.00041 2.55687 R42 2.59869 0.00019 -0.00030 -0.00075 -0.00098 2.59771 R43 2.80049 0.00016 0.00023 0.00058 0.00082 2.80131 R44 2.87183 -0.00003 -0.00004 0.00040 0.00029 2.87212 R45 2.60951 0.00014 -0.00206 -0.00241 -0.00447 2.60504 R46 2.32719 -0.00033 0.00024 0.00015 0.00039 2.32757 R47 2.93195 0.00097 -0.00208 -0.00095 -0.00301 2.92894 R48 2.91181 0.00030 -0.00005 0.00021 0.00021 2.91201 R49 2.65763 -0.00031 0.00136 0.00065 0.00202 2.65965 R50 2.92073 -0.00104 -0.00072 -0.00412 -0.00483 2.91590 R51 2.90069 -0.00007 0.00073 0.00085 0.00161 2.90230 R52 2.66189 -0.00072 0.00132 -0.00076 0.00056 2.66244 R53 2.90081 0.00027 0.00043 -0.00050 -0.00011 2.90070 R54 2.70834 0.00012 -0.00121 -0.00150 -0.00271 2.70563 R55 2.91942 0.00050 0.00062 -0.00066 -0.00008 2.91934 R56 2.66444 0.00110 -0.00074 -0.00033 -0.00107 2.66337 R57 2.88583 -0.00079 -0.00208 -0.00020 -0.00227 2.88355 R58 2.71339 -0.00075 -0.00030 -0.00067 -0.00096 2.71243 R59 2.87560 0.00030 -0.00079 -0.00014 -0.00092 2.87468 R60 2.71280 -0.00009 -0.00065 0.00043 -0.00020 2.71260 R61 2.72359 0.00058 -0.00179 -0.00049 -0.00228 2.72130 R62 2.69708 -0.00138 0.00185 0.00130 0.00312 2.70020 R63 2.79527 -0.00098 -0.00062 -0.00166 -0.00228 2.79299 R64 2.68674 -0.00020 0.00037 -0.00290 -0.00256 2.68418 R65 2.73498 0.00022 0.00014 0.00215 0.00229 2.73727 R66 2.75461 0.00058 -0.00037 0.00028 -0.00009 2.75452 R67 3.02790 -0.00046 0.00036 0.00019 0.00055 3.02844 R68 1.83751 -0.00012 0.00001 0.00005 0.00006 1.83757 R69 3.03825 -0.00061 0.00146 0.00219 0.00366 3.04191 R70 1.83751 -0.00014 -0.00005 0.00015 0.00009 1.83760 R71 3.01300 -0.00007 0.00016 -0.00007 0.00010 3.01310 R72 1.83725 -0.00013 0.00005 -0.00002 0.00003 1.83728 R73 3.03745 -0.00050 -0.00018 -0.00057 -0.00075 3.03670 R74 1.83638 -0.00015 -0.00008 0.00004 -0.00004 1.83634 R75 2.81044 0.00025 -0.00036 -0.00053 -0.00089 2.80954 R76 2.79165 0.00061 0.00017 0.00169 0.00187 2.79352 R77 2.79182 -0.00047 -0.00022 -0.00064 -0.00086 2.79096 R78 3.02701 -0.00100 -0.00050 -0.00129 -0.00179 3.02522 R79 3.01974 0.00050 -0.00154 -0.00019 -0.00173 3.01801 R80 3.00789 0.00073 -0.00032 0.00001 -0.00030 3.00759 R81 3.08364 -0.00256 -0.00183 -0.00538 -0.00721 3.07644 R82 3.10323 0.00092 0.00122 0.00331 0.00453 3.10776 A1 2.02037 -0.00003 0.00016 -0.00010 0.00006 2.02043 A2 2.01139 0.00002 0.00002 0.00019 0.00021 2.01160 A3 2.25132 0.00002 -0.00020 -0.00009 -0.00030 2.25102 A4 2.16559 -0.00002 0.00019 0.00072 0.00085 2.16644 A5 2.13545 0.00030 -0.00073 -0.00013 -0.00092 2.13453 A6 1.98209 -0.00029 0.00053 -0.00063 -0.00013 1.98196 A7 2.03465 0.00013 -0.00053 -0.00056 -0.00113 2.03352 A8 1.93306 0.00002 0.00057 -0.00091 -0.00034 1.93272 A9 2.31446 -0.00015 -0.00008 0.00111 0.00104 2.31550 A10 2.21246 -0.00018 0.00054 0.00047 0.00099 2.21345 A11 1.83578 0.00010 -0.00015 0.00088 0.00074 1.83652 A12 2.23487 0.00008 -0.00041 -0.00130 -0.00169 2.23318 A13 2.06052 -0.00003 0.00013 -0.00025 -0.00015 2.06037 A14 2.13925 -0.00002 -0.00010 0.00088 0.00078 2.14004 A15 2.08339 0.00006 -0.00002 -0.00061 -0.00061 2.08278 A16 2.06369 -0.00001 0.00001 -0.00027 -0.00027 2.06342 A17 2.06591 -0.00004 0.00003 -0.00005 -0.00003 2.06587 A18 2.15359 0.00005 -0.00004 0.00031 0.00029 2.15388 A19 2.14668 0.00004 -0.00062 0.00017 -0.00054 2.14615 A20 2.00074 -0.00001 0.00045 0.00034 0.00070 2.00144 A21 2.13564 -0.00003 0.00014 -0.00062 -0.00036 2.13529 A22 2.07466 0.00012 -0.00097 0.00019 -0.00085 2.07380 A23 2.04047 -0.00010 0.00068 0.00015 0.00076 2.04123 A24 2.16803 -0.00002 0.00030 -0.00034 0.00010 2.16813 A25 2.02692 0.00003 0.00005 -0.00000 0.00005 2.02696 A26 2.11912 0.00005 -0.00003 0.00006 0.00004 2.11917 A27 2.13714 -0.00008 -0.00003 -0.00006 -0.00009 2.13705 A28 2.01717 -0.00015 0.00087 -0.00034 0.00052 2.01769 A29 2.16001 0.00010 -0.00098 -0.00009 -0.00107 2.15894 A30 2.10564 0.00005 0.00012 0.00059 0.00070 2.10634 A31 1.83073 -0.00003 0.00037 -0.00023 0.00012 1.83085 A32 1.91748 0.00006 -0.00028 0.00004 -0.00022 1.91726 A33 1.92850 0.00003 0.00004 0.00082 0.00087 1.92937 A34 1.92450 0.00002 -0.00050 0.00004 -0.00043 1.92407 A35 1.94214 -0.00003 0.00017 -0.00044 -0.00025 1.94189 A36 1.91889 -0.00005 0.00019 -0.00021 -0.00009 1.91880 A37 1.93777 -0.00016 0.00068 -0.00128 -0.00062 1.93715 A38 1.95235 0.00047 0.00054 0.00086 0.00138 1.95373 A39 1.94388 -0.00028 -0.00003 -0.00008 -0.00009 1.94379 A40 1.77268 -0.00129 0.00187 -0.00145 0.00049 1.77316 A41 1.96518 0.00085 -0.00184 0.00090 -0.00095 1.96423 A42 1.88507 0.00037 -0.00113 0.00105 -0.00012 1.88496 A43 1.89551 0.00026 -0.00001 -0.00254 -0.00256 1.89294 A44 1.91981 -0.00033 0.00094 -0.00271 -0.00179 1.91802 A45 1.87986 -0.00001 0.00057 0.00181 0.00235 1.88221 A46 1.75837 0.00013 -0.00062 -0.00208 -0.00268 1.75569 A47 2.01771 -0.00052 -0.00298 -0.00261 -0.00559 2.01212 A48 1.98885 0.00047 0.00212 0.00743 0.00953 1.99838 A49 1.92091 -0.00034 -0.00002 -0.00119 -0.00119 1.91972 A50 1.93538 -0.00012 -0.00126 0.00072 -0.00054 1.93485 A51 1.89137 0.00012 -0.00017 -0.00006 -0.00023 1.89114 A52 1.79611 0.00038 -0.00009 0.00365 0.00353 1.79965 A53 2.02554 0.00002 -0.00079 -0.00021 -0.00101 2.02453 A54 1.89283 -0.00006 0.00230 -0.00276 -0.00044 1.89239 A55 1.95754 0.00019 -0.00063 0.00446 0.00385 1.96139 A56 1.94805 -0.00013 -0.00031 0.00291 0.00261 1.95066 A57 1.95447 -0.00001 -0.00033 -0.00067 -0.00102 1.95345 A58 1.76633 0.00014 0.00086 -0.00211 -0.00132 1.76501 A59 1.94421 -0.00067 -0.00048 -0.00045 -0.00091 1.94330 A60 1.88371 0.00051 0.00105 -0.00454 -0.00346 1.88025 A61 1.90027 -0.00014 0.00081 0.00068 0.00148 1.90175 A62 1.91195 0.00081 -0.00005 0.00336 0.00333 1.91528 A63 1.89702 -0.00012 -0.00091 -0.00219 -0.00312 1.89391 A64 1.98939 0.00005 -0.00020 -0.00275 -0.00296 1.98643 A65 1.86964 0.00075 -0.00157 -0.00054 -0.00207 1.86758 A66 1.89334 -0.00137 0.00184 0.00128 0.00311 1.89644 A67 1.89118 0.00067 -0.00148 0.00102 -0.00047 1.89071 A68 1.90306 -0.00002 0.00052 0.00681 0.00733 1.91040 A69 1.90294 -0.00033 0.00116 -0.00284 -0.00168 1.90126 A70 1.98831 -0.00126 0.00011 -0.00185 -0.00176 1.98655 A71 1.82571 -0.00009 0.00019 -0.00111 -0.00090 1.82480 A72 1.94964 0.00105 -0.00049 -0.00243 -0.00293 1.94670 A73 1.92921 -0.00051 -0.00020 -0.00069 -0.00090 1.92831 A74 1.86432 0.00004 0.00119 0.00087 0.00205 1.86637 A75 1.93103 0.00054 -0.00185 -0.00325 -0.00508 1.92595 A76 2.00891 0.00140 0.00085 -0.00100 -0.00011 2.00879 A77 1.82648 -0.00017 0.00019 0.00169 0.00182 1.82829 A78 1.90439 -0.00132 -0.00037 0.00221 0.00185 1.90624 A79 1.92241 -0.00002 -0.00360 0.00004 -0.00353 1.91888 A80 1.90148 0.00002 -0.00225 -0.00241 -0.00468 1.89680 A81 1.90205 0.00008 0.00266 0.00461 0.00730 1.90936 A82 1.95530 0.00011 0.00283 0.00059 0.00343 1.95873 A83 1.87018 -0.00024 -0.00003 -0.00413 -0.00423 1.86595 A84 1.91167 0.00005 0.00050 0.00149 0.00201 1.91368 A85 1.90999 -0.00011 -0.00052 -0.00253 -0.00304 1.90694 A86 1.93986 0.00124 -0.00130 -0.00194 -0.00324 1.93662 A87 1.85521 0.00093 0.00250 -0.00207 0.00043 1.85564 A88 1.94718 -0.00073 0.00003 0.00162 0.00165 1.94883 A89 1.90717 -0.00021 -0.00131 -0.00121 -0.00253 1.90465 A90 1.90192 -0.00106 0.00070 0.00599 0.00669 1.90861 A91 1.91518 0.00010 -0.00021 -0.00069 -0.00089 1.91430 A92 1.92912 0.00091 -0.00086 -0.00396 -0.00482 1.92430 A93 1.85669 -0.00047 -0.00078 -0.00688 -0.00765 1.84904 A94 1.92653 -0.00122 -0.00002 0.00133 0.00128 1.92781 A95 1.89749 0.00002 0.00258 0.00280 0.00537 1.90285 A96 1.93735 0.00068 -0.00070 0.00720 0.00648 1.94383 A97 1.93768 0.00003 -0.00022 -0.00028 -0.00052 1.93716 A98 2.06869 0.00003 0.00012 0.00016 0.00026 2.06895 A99 1.82835 0.00015 -0.00081 0.00082 0.00003 1.82837 A100 1.84534 0.00002 -0.00012 -0.00019 -0.00030 1.84503 A101 2.22148 0.00031 0.00350 0.00604 0.00956 2.23103 A102 2.18403 -0.00046 -0.00077 -0.00582 -0.00665 2.17738 A103 2.05089 0.00001 0.00020 0.00204 0.00191 2.05280 A104 2.14235 0.00054 0.00048 0.00643 0.00628 2.14863 A105 2.06034 -0.00049 0.00268 0.00115 0.00319 2.06353 A106 2.05440 -0.00008 0.00240 0.00116 0.00348 2.05788 A107 2.03409 -0.00008 0.00186 -0.00041 0.00137 2.03546 A108 2.07822 0.00013 0.00147 -0.00037 0.00103 2.07925 A109 2.03679 -0.00000 0.00321 0.00309 0.00590 2.04270 A110 2.01121 0.00000 0.00324 0.00323 0.00612 2.01733 A111 2.11198 -0.00006 0.00339 0.00356 0.00661 2.11859 A112 1.94911 -0.00007 -0.00068 -0.00166 -0.00235 1.94676 A113 1.95019 -0.00006 -0.00119 -0.00178 -0.00298 1.94721 A114 1.99400 0.00011 0.00107 0.00182 0.00289 1.99689 A115 1.90798 -0.00004 -0.00027 -0.00162 -0.00189 1.90609 A116 1.94376 0.00026 0.00063 0.00241 0.00301 1.94677 A117 1.92049 0.00004 -0.00050 0.00286 0.00229 1.92279 A118 1.86441 0.00003 0.00226 0.00069 0.00295 1.86736 A119 1.89348 0.00032 0.00236 0.00078 0.00313 1.89661 A120 1.91222 -0.00120 0.00189 -0.00017 0.00172 1.91394 A121 2.13883 -0.00067 0.00186 -0.00076 0.00110 2.13993 A122 2.12259 -0.00629 -0.00811 -0.01213 -0.02023 2.10235 A123 2.12744 -0.00275 0.00029 0.00061 0.00090 2.12834 A124 2.18855 -0.00000 0.00382 0.00787 0.01169 2.20024 A125 1.80226 -0.00006 0.00058 0.00039 0.00097 1.80324 A126 2.01847 -0.00006 0.00029 -0.00139 -0.00110 2.01737 A127 1.78223 0.00003 0.00002 -0.00007 -0.00006 1.78217 A128 2.02060 -0.00001 -0.00109 0.00150 0.00041 2.02100 A129 1.78410 0.00037 -0.00086 0.00086 -0.00001 1.78410 A130 2.02126 -0.00022 0.00104 -0.00111 -0.00007 2.02119 A131 1.99703 -0.00075 0.00031 -0.00552 -0.00522 1.99181 A132 1.84327 0.00030 0.00255 0.00845 0.01100 1.85428 A133 1.77011 -0.00091 0.00067 -0.00349 -0.00282 1.76730 A134 2.03051 -0.00039 -0.00375 0.00163 -0.00212 2.02839 A135 1.99515 0.00019 -0.00068 0.00288 0.00219 1.99734 A136 1.79807 0.00170 0.00173 -0.00410 -0.00237 1.79570 A137 2.03274 -0.00006 0.00077 0.00249 0.00327 2.03601 A138 1.79776 0.00170 -0.00450 -0.00879 -0.01330 1.78446 A139 1.71057 0.00018 0.00221 0.00458 0.00682 1.71739 A140 2.05865 -0.00073 0.00126 0.00161 0.00288 2.06153 A141 2.01022 0.00062 -0.00277 -0.00495 -0.00773 2.00248 A142 1.80619 -0.00161 0.00325 0.00552 0.00880 1.81499 D1 3.13053 -0.00012 -0.00088 -0.00391 -0.00480 3.12573 D2 -0.02728 -0.00001 -0.00304 -0.00386 -0.00690 -0.03418 D3 -3.14096 0.00012 -0.00085 0.00277 0.00191 -3.13905 D4 0.01678 0.00001 0.00129 0.00271 0.00400 0.02078 D5 -3.11352 0.00012 0.00539 0.00704 0.01240 -3.10112 D6 0.01750 0.00007 -0.00238 0.00192 -0.00046 0.01703 D7 3.11764 -0.00021 -0.00379 -0.00639 -0.01014 3.10750 D8 0.23809 0.00042 -0.01391 -0.00535 -0.01933 0.21876 D9 -0.01359 -0.00016 0.00383 -0.00138 0.00245 -0.01114 D10 -2.89313 0.00047 -0.00629 -0.00034 -0.00674 -2.89987 D11 0.03730 0.00018 0.00203 0.01245 0.01447 0.05177 D12 -3.09224 0.00005 0.00278 0.00841 0.01118 -3.08106 D13 3.13653 -0.00002 0.00154 0.00497 0.00649 -3.14016 D14 0.00698 -0.00014 0.00229 0.00093 0.00321 0.01019 D15 -0.04629 -0.00017 -0.00380 -0.01272 -0.01651 -0.06280 D16 3.10216 -0.00021 -0.00529 -0.01767 -0.02295 3.07921 D17 -3.13405 0.00008 -0.00320 -0.00313 -0.00630 -3.14035 D18 0.01441 0.00003 -0.00469 -0.00807 -0.01274 0.00166 D19 -0.01489 0.00005 -0.00003 -0.00174 -0.00175 -0.01664 D20 3.07521 -0.00018 -0.00062 -0.01091 -0.01154 3.06367 D21 -0.00191 -0.00009 0.00120 -0.00426 -0.00305 -0.00496 D22 3.12491 0.00006 0.00028 0.00071 0.00099 3.12591 D23 0.00334 0.00018 -0.00351 0.00021 -0.00329 0.00006 D24 2.89013 -0.00029 0.00728 0.00146 0.00863 2.89877 D25 -3.12599 0.00005 -0.00276 -0.00391 -0.00665 -3.13264 D26 -0.23920 -0.00042 0.00803 -0.00266 0.00527 -0.23393 D27 0.02301 0.00008 0.00239 0.00617 0.00857 0.03158 D28 -3.12522 0.00012 0.00383 0.01096 0.01480 -3.11042 D29 -2.94110 -0.00022 -0.00641 -0.01440 -0.02082 -2.96193 D30 -0.31014 -0.00032 0.00553 -0.01329 -0.00774 -0.31788 D31 0.20744 -0.00027 -0.00792 -0.01941 -0.02735 0.18009 D32 2.83840 -0.00037 0.00402 -0.01830 -0.01426 2.82414 D33 0.00649 0.00001 0.00029 0.00029 0.00058 0.00708 D34 3.13065 -0.00000 -0.00258 -0.00758 -0.01014 3.12051 D35 -3.13412 0.00000 0.00158 0.00273 0.00431 -3.12982 D36 -0.00997 -0.00001 -0.00129 -0.00515 -0.00642 -0.01638 D37 -0.86410 -0.00003 -0.00049 0.00350 0.00300 -0.86109 D38 1.14533 -0.00002 -0.00049 0.00326 0.00278 1.14811 D39 -2.99010 -0.00007 -0.00048 0.00258 0.00212 -2.98798 D40 2.27652 -0.00002 -0.00178 0.00106 -0.00072 2.27580 D41 -1.99724 -0.00001 -0.00178 0.00083 -0.00095 -1.99819 D42 0.15051 -0.00007 -0.00177 0.00015 -0.00161 0.14890 D43 2.97901 0.00010 0.00118 0.00246 0.00364 2.98264 D44 0.10181 -0.00007 -0.01313 -0.03974 -0.05287 0.04894 D45 -0.14650 0.00011 0.00383 0.00973 0.01355 -0.13295 D46 -3.02370 -0.00006 -0.01048 -0.03247 -0.04296 -3.06666 D47 0.00129 -0.00002 0.00088 0.00254 0.00340 0.00469 D48 -3.13951 0.00002 0.00070 0.00549 0.00617 -3.13334 D49 -3.13200 0.00001 0.00008 0.00251 0.00257 -3.12943 D50 0.01038 0.00005 -0.00010 0.00546 0.00534 0.01572 D51 -2.98689 -0.00010 -0.00391 -0.01000 -0.01390 -3.00078 D52 -0.09698 0.00022 0.00934 0.03099 0.04028 -0.05670 D53 0.14655 -0.00013 -0.00313 -0.00997 -0.01308 0.13347 D54 3.03646 0.00019 0.01012 0.03102 0.04110 3.07755 D55 -3.13348 0.00019 0.00290 0.00922 0.01212 -3.12137 D56 0.03723 0.00015 0.00211 0.00279 0.00490 0.04213 D57 0.00731 0.00015 0.00309 0.00623 0.00932 0.01662 D58 -3.10516 0.00011 0.00229 -0.00020 0.00210 -3.10307 D59 -2.26924 -0.00001 0.00263 -0.00063 0.00202 -2.26723 D60 1.98754 0.00002 0.00206 -0.00057 0.00148 1.98902 D61 -0.14981 0.00006 0.00244 -0.00017 0.00226 -0.14756 D62 0.87319 0.00003 0.00244 0.00252 0.00496 0.87816 D63 -1.15321 0.00007 0.00187 0.00257 0.00443 -1.14878 D64 2.99262 0.00010 0.00225 0.00297 0.00520 2.99782 D65 2.97164 -0.00006 0.00481 0.00161 0.00650 2.97814 D66 0.36008 0.00005 -0.01491 -0.01885 -0.03385 0.32623 D67 -0.19809 -0.00002 0.00556 0.00781 0.01345 -0.18464 D68 -2.80965 0.00009 -0.01417 -0.01265 -0.02690 -2.83655 D69 -0.59373 0.00020 -0.00273 0.00309 0.00035 -0.59338 D70 -2.65737 0.00030 -0.00122 0.00084 -0.00038 -2.65775 D71 1.56176 0.00010 -0.00357 0.00187 -0.00171 1.56005 D72 1.48441 -0.00003 -0.00078 0.00271 0.00195 1.48637 D73 -0.57922 0.00006 0.00073 0.00046 0.00122 -0.57801 D74 -2.64328 -0.00013 -0.00161 0.00149 -0.00011 -2.64339 D75 -2.78686 0.00004 -0.00182 0.00350 0.00169 -2.78517 D76 1.43269 0.00013 -0.00031 0.00125 0.00095 1.43364 D77 -0.63137 -0.00006 -0.00265 0.00228 -0.00037 -0.63174 D78 -1.78197 -0.00034 0.00225 0.00989 0.01216 -1.76982 D79 0.35823 0.00063 0.00266 0.01286 0.01552 0.37375 D80 2.45271 -0.00054 0.00377 0.01241 0.01618 2.46890 D81 2.43350 0.00036 0.00016 0.01182 0.01198 2.44547 D82 -1.70949 0.00134 0.00057 0.01478 0.01534 -1.69414 D83 0.38500 0.00017 0.00168 0.01434 0.01600 0.40100 D84 0.36327 -0.00013 0.00179 0.01107 0.01286 0.37613 D85 2.50347 0.00085 0.00220 0.01403 0.01623 2.51970 D86 -1.68523 -0.00032 0.00331 0.01359 0.01689 -1.66834 D87 -0.87674 0.00039 0.00327 0.00284 0.00611 -0.87063 D88 1.31307 0.00063 0.00273 0.00178 0.00448 1.31755 D89 -3.02714 -0.00027 0.00338 0.00110 0.00451 -3.02262 D90 0.71308 0.00017 -0.00230 0.02409 0.02179 0.73487 D91 -1.36537 0.00016 -0.00215 0.01987 0.01773 -1.34764 D92 2.91948 -0.00023 -0.00362 0.02634 0.02273 2.94221 D93 2.72966 -0.00004 -0.00153 0.01915 0.01761 2.74727 D94 0.65121 -0.00005 -0.00138 0.01493 0.01356 0.66476 D95 -1.34713 -0.00044 -0.00285 0.02140 0.01856 -1.32857 D96 -1.40131 0.00035 -0.00098 0.02545 0.02447 -1.37685 D97 2.80342 0.00034 -0.00083 0.02124 0.02041 2.82383 D98 0.80508 -0.00005 -0.00230 0.02771 0.02541 0.83049 D99 -2.92676 -0.00008 -0.00047 -0.00700 -0.00747 -2.93423 D100 -0.80541 -0.00046 -0.00081 0.00122 0.00040 -0.80500 D101 1.32837 0.00004 -0.00123 -0.00365 -0.00488 1.32348 D102 1.35808 -0.00031 -0.00053 -0.00210 -0.00262 1.35546 D103 -2.80375 -0.00069 -0.00087 0.00612 0.00525 -2.79849 D104 -0.66997 -0.00019 -0.00129 0.00124 -0.00004 -0.67001 D105 -0.81396 -0.00002 0.00240 -0.00151 0.00090 -0.81307 D106 1.30739 -0.00039 0.00206 0.00671 0.00877 1.31616 D107 -2.84202 0.00011 0.00164 0.00184 0.00348 -2.83854 D108 2.49616 0.00022 -0.00716 -0.03035 -0.03750 2.45866 D109 -1.66422 0.00020 -0.00875 -0.03402 -0.04276 -1.70698 D110 0.36126 0.00035 -0.01016 -0.03310 -0.04328 0.31798 D111 2.73427 0.00010 -0.00078 -0.01344 -0.01420 2.72006 D112 0.62051 -0.00057 -0.00280 -0.01333 -0.01613 0.60439 D113 -1.46949 0.00038 -0.00296 -0.01667 -0.01962 -1.48911 D114 -1.49547 -0.00014 -0.00143 -0.01248 -0.01389 -1.50936 D115 2.67396 -0.00081 -0.00345 -0.01238 -0.01581 2.65815 D116 0.58395 0.00014 -0.00361 -0.01572 -0.01931 0.56465 D117 0.65951 0.00005 -0.00126 -0.01208 -0.01334 0.64617 D118 -1.45424 -0.00061 -0.00329 -0.01198 -0.01526 -1.46951 D119 2.73893 0.00034 -0.00345 -0.01532 -0.01875 2.72018 D120 1.22333 -0.00041 0.00905 -0.00801 0.00105 1.22438 D121 -0.94746 -0.00007 0.00980 -0.00622 0.00357 -0.94389 D122 -2.95754 -0.00051 0.00879 -0.00878 0.00002 -2.95752 D123 1.70101 0.00009 0.00239 -0.03410 -0.03170 1.66930 D124 -0.41845 0.00000 0.00586 -0.03146 -0.02559 -0.44404 D125 -2.51552 0.00003 0.00361 -0.03096 -0.02735 -2.54288 D126 -2.49692 0.00032 0.00200 -0.02878 -0.02677 -2.52370 D127 1.66681 0.00024 0.00548 -0.02613 -0.02066 1.64615 D128 -0.43027 0.00027 0.00322 -0.02564 -0.02242 -0.45269 D129 -0.45382 -0.00016 0.00227 -0.03202 -0.02974 -0.48355 D130 -2.57327 -0.00025 0.00575 -0.02937 -0.02363 -2.59690 D131 1.61284 -0.00022 0.00349 -0.02888 -0.02539 1.58745 D132 1.32291 -0.00016 0.00584 0.02732 0.03316 1.35606 D133 -0.88517 0.00013 0.00731 0.02225 0.02954 -0.85563 D134 -2.80935 0.00001 0.00596 0.02740 0.03339 -2.77596 D135 0.98068 -0.00003 -0.00091 -0.02714 -0.02805 0.95263 D136 3.11772 0.00019 -0.00247 -0.03063 -0.03311 3.08461 D137 -1.05812 -0.00124 -0.00362 -0.02713 -0.03074 -1.08886 D138 -1.15312 -0.00049 -0.00178 -0.02862 -0.03039 -1.18350 D139 0.98392 -0.00027 -0.00334 -0.03211 -0.03544 0.94848 D140 3.09127 -0.00170 -0.00449 -0.02861 -0.03308 3.05819 D141 3.04896 -0.00051 -0.00095 -0.02710 -0.02807 3.02090 D142 -1.09718 -0.00029 -0.00251 -0.03059 -0.03312 -1.13031 D143 1.01016 -0.00172 -0.00367 -0.02709 -0.03076 0.97940 D144 -2.07491 -0.00053 -0.00323 -0.02570 -0.02895 -2.10387 D145 -0.02429 -0.00035 -0.00362 -0.02633 -0.02995 -0.05424 D146 2.13057 -0.00065 -0.00372 -0.02922 -0.03295 2.09762 D147 -2.51006 -0.00053 -0.02546 -0.04661 -0.07207 -2.58212 D148 1.65110 -0.00045 -0.02462 -0.04399 -0.06860 1.58250 D149 -0.45412 -0.00011 -0.02742 -0.05314 -0.08056 -0.53468 D150 1.65837 -0.00053 -0.02400 -0.05163 -0.07562 1.58275 D151 -0.46366 -0.00044 -0.02317 -0.04900 -0.07216 -0.53582 D152 -2.56888 -0.00011 -0.02596 -0.05816 -0.08412 -2.65300 D153 -0.40568 -0.00029 -0.02398 -0.04716 -0.07115 -0.47683 D154 -2.52771 -0.00021 -0.02314 -0.04454 -0.06769 -2.59540 D155 1.65026 0.00013 -0.02594 -0.05370 -0.07965 1.57061 D156 -1.59912 -0.00031 0.00463 -0.01715 -0.01253 -1.61165 D157 0.42077 0.00027 0.00356 -0.01783 -0.01429 0.40648 D158 2.57961 -0.00072 0.00352 -0.02223 -0.01871 2.56091 D159 -2.99672 -0.00046 0.01255 0.03988 0.05244 -2.94428 D160 0.45472 0.00018 0.00024 0.03983 0.04007 0.49479 D161 -0.84801 -0.00016 0.01375 0.03898 0.05276 -0.79525 D162 2.60343 0.00049 0.00144 0.03893 0.04039 2.64382 D163 1.19844 -0.00041 0.01427 0.04205 0.05631 1.25475 D164 -1.63330 0.00023 0.00196 0.04201 0.04394 -1.58937 D165 1.72218 -0.00025 0.00342 0.02527 0.02870 1.75088 D166 -0.35601 0.00018 0.00450 0.02677 0.03129 -0.32472 D167 -2.51475 -0.00068 0.00356 0.02576 0.02934 -2.48541 D168 1.97472 0.00014 0.01743 0.07873 0.09621 2.07093 D169 -0.90113 -0.00010 0.00345 0.03618 0.03956 -0.86157 D170 -2.17702 0.00020 0.01318 0.07749 0.09076 -2.08626 D171 1.23031 -0.00005 -0.00080 0.03494 0.03411 1.26442 D172 -0.10431 0.00000 0.01523 0.07369 0.08896 -0.01534 D173 -2.98015 -0.00024 0.00126 0.03114 0.03231 -2.94785 D174 2.09164 -0.00057 -0.00728 0.02718 0.01986 2.11150 D175 0.01182 -0.00045 -0.00444 0.02695 0.02250 0.03432 D176 -2.11287 -0.00047 -0.00813 0.02788 0.01975 -2.09313 D177 2.42275 0.00142 -0.00227 0.03376 0.03149 2.45424 D178 0.36329 0.00115 -0.00237 0.03851 0.03614 0.39943 D179 -1.76842 0.00285 -0.00203 0.03350 0.03148 -1.73694 D180 -2.12487 -0.00076 -0.02084 -0.04542 -0.06626 -2.19112 D181 -0.06347 -0.00088 -0.02016 -0.04851 -0.06870 -0.13217 D182 2.05884 -0.00196 -0.01891 -0.04045 -0.05934 1.99950 D183 2.85768 -0.00036 -0.00684 -0.02452 -0.03137 2.82631 D184 0.63245 -0.00026 -0.00608 -0.02585 -0.03193 0.60052 D185 -1.57816 0.00004 -0.00759 -0.02352 -0.03111 -1.60927 D186 -1.63206 0.00015 -0.00110 0.00325 0.00215 -1.62991 D187 0.59184 0.00003 -0.00099 0.00276 0.00177 0.59360 D188 2.80521 0.00002 -0.00102 0.00295 0.00193 2.80714 D189 3.10390 -0.00013 -0.00537 -0.01380 -0.01918 3.08472 D190 0.84790 0.00068 -0.00272 -0.01880 -0.02152 0.82638 D191 -1.02248 -0.00092 -0.00559 -0.01564 -0.02121 -1.04369 D192 0.06992 -0.00023 -0.01556 -0.04000 -0.05557 0.01435 D193 -2.21159 -0.00067 -0.01396 -0.03647 -0.05046 -2.26205 D194 2.22302 0.00061 -0.01705 -0.04167 -0.05869 2.16433 D195 -2.98002 -0.00061 -0.00219 0.00553 0.00334 -2.97668 D196 -1.11859 -0.00055 -0.00182 0.00618 0.00436 -1.11422 D197 1.09436 -0.00042 -0.00322 0.00805 0.00483 1.09919 D198 2.20350 -0.00110 -0.01985 -0.09168 -0.11152 2.09198 D199 -0.03267 -0.00006 -0.01963 -0.09266 -0.11230 -0.14496 D200 -2.22964 -0.00138 -0.01768 -0.09423 -0.11191 -2.34156 D201 2.47933 -0.00007 0.02944 0.07536 0.10483 2.58416 D202 0.21354 -0.00095 0.03143 0.07855 0.10999 0.32353 D203 -2.02922 0.00015 0.03142 0.07924 0.11062 -1.91859 D204 -2.56295 0.00002 0.00895 -0.01615 -0.00719 -2.57014 D205 -0.40486 -0.00141 0.00941 -0.02371 -0.01430 -0.41916 D206 1.81471 -0.00052 0.00551 -0.02286 -0.01735 1.79736 D207 -3.01657 -0.00174 0.00745 0.04919 0.05667 -2.95990 D208 -0.84720 -0.00140 0.00850 0.05282 0.06132 -0.78589 D209 1.42509 -0.00324 0.01087 0.05593 0.06677 1.49186 Item Value Threshold Converged? Maximum Force 0.006288 0.002500 NO RMS Force 0.000627 0.001667 YES Maximum Displacement 0.619453 0.010000 NO RMS Displacement 0.107904 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.652647 -3.900363 4.535532 2 1 0 1.549306 -0.801771 -0.998956 3 1 0 -7.944813 1.731095 -1.712661 4 1 0 -5.770073 1.859193 -0.609469 5 1 0 -5.710962 -2.255313 0.122612 6 1 0 -9.195970 -0.444340 -1.295060 7 1 0 -8.230497 -0.690397 -2.737405 8 1 0 5.358391 1.182529 -1.545970 9 1 0 -3.134149 0.549962 -1.975126 10 1 0 3.671997 -0.516568 -1.477226 11 1 0 -3.495111 -1.628862 -0.974603 12 1 0 5.116618 1.933959 1.143459 13 1 0 -1.847850 1.352312 0.677578 14 1 0 4.578299 -1.404507 1.302204 15 1 0 -4.429463 -0.550449 1.409775 16 1 0 4.046658 3.267140 -0.643145 17 1 0 2.844355 1.982763 -0.930925 18 1 0 -3.541651 3.221531 -0.958460 19 1 0 -1.899956 2.857949 -1.562286 20 1 0 -1.631312 -3.920548 3.279083 21 1 0 -1.759036 -2.978029 1.826125 22 1 0 -9.465230 -4.168321 -1.547743 23 1 0 -9.513865 -2.565696 -2.175849 24 1 0 7.114848 0.030893 -0.729938 25 1 0 -0.564737 0.532932 -0.934765 26 1 0 -1.354246 -1.479661 0.261584 27 6 0 2.144748 -3.499004 3.660873 28 6 0 1.518726 -1.398984 -0.100825 29 6 0 0.843105 -2.592550 1.532855 30 6 0 2.195391 -2.358353 1.774847 31 6 0 0.139859 -3.308621 2.526010 32 6 0 -7.452799 0.816099 -1.395801 33 6 0 -6.258778 0.913706 -0.796054 34 6 0 -6.207223 -1.419874 -0.361944 35 6 0 -7.410828 -1.625230 -0.944934 36 6 0 -7.951710 -3.002716 -0.858593 37 6 0 -8.152507 -0.500651 -1.648650 38 6 0 5.286582 0.649938 -0.586272 39 6 0 -2.501954 0.339642 -1.101470 40 6 0 4.465859 -0.656281 -0.736250 41 6 0 -3.128893 -0.830650 -0.315154 42 6 0 4.444233 1.428560 0.442704 43 6 0 -2.635728 1.473673 -0.074409 44 6 0 3.875177 -0.859331 0.665907 45 6 0 -4.286830 -0.113577 0.413914 46 6 0 3.492828 2.444695 -0.182358 47 6 0 -2.546959 2.865793 -0.681215 48 7 0 2.907375 -2.786959 2.820270 49 7 0 0.834032 -3.771755 3.585033 50 7 0 0.445718 -1.993751 0.347566 51 7 0 2.628731 -1.579456 0.705160 52 7 0 -5.559924 -0.207558 -0.330967 53 7 0 -1.191055 -3.543347 2.451538 54 7 0 -9.166654 -3.205581 -1.477540 55 8 0 6.534451 -3.447490 -2.440724 56 8 0 5.130231 -1.694409 -3.582124 57 8 0 1.140038 1.987324 2.605863 58 8 0 -0.882359 5.989468 0.758775 59 8 0 -7.389540 -3.921417 -0.261068 60 8 0 7.328181 -0.957706 -2.353021 61 8 0 0.648900 1.564739 0.108993 62 8 0 -0.044503 4.569276 -1.284265 63 8 0 3.670994 0.462146 1.169609 64 8 0 -3.910510 1.249664 0.546277 65 8 0 6.558750 0.426633 -0.027191 66 8 0 -1.188567 0.120228 -1.561780 67 8 0 -2.243703 -1.322553 0.665085 68 8 0 5.209759 -1.827965 -1.087968 69 8 0 2.673443 3.036612 0.855135 70 8 0 -2.029595 3.832108 0.279644 71 8 0 0.335077 3.903074 1.231767 72 15 0 6.169179 -1.888782 -2.368055 73 15 0 1.183018 2.519300 1.103378 74 15 0 -0.628999 4.558917 0.072026 75 1 0 7.352778 -3.645489 -1.954203 76 1 0 5.580786 -1.412746 -4.396533 77 1 0 1.535715 2.590892 3.257327 78 1 0 -0.611172 6.691685 0.144246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0740608 0.0313098 0.0261840 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7637.9392930370 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63785702 A.U. after 12 cycles Convg = 0.7590D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011905040 RMS 0.001576739 Step number 53 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.51D-01 RLast= 5.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.15748 0.00154 0.00295 0.00347 0.00616 Eigenvalues --- 0.00666 0.00716 0.00830 0.00948 0.01258 Eigenvalues --- 0.01403 0.01445 0.01736 0.01843 0.01906 Eigenvalues --- 0.01981 0.02044 0.02150 0.02191 0.02229 Eigenvalues --- 0.02260 0.02295 0.02327 0.02369 0.02408 Eigenvalues --- 0.02459 0.02543 0.02579 0.02616 0.02723 Eigenvalues --- 0.02839 0.02906 0.02957 0.03050 0.03233 Eigenvalues --- 0.03350 0.03472 0.03789 0.03865 0.03956 Eigenvalues --- 0.04049 0.04181 0.04371 0.04463 0.04762 Eigenvalues --- 0.04839 0.04996 0.05030 0.05089 0.05096 Eigenvalues --- 0.05144 0.05250 0.05421 0.05477 0.05496 Eigenvalues --- 0.05522 0.05604 0.05615 0.05650 0.05754 Eigenvalues --- 0.05781 0.05935 0.06031 0.06245 0.06341 Eigenvalues --- 0.06672 0.06840 0.07127 0.07170 0.07647 Eigenvalues --- 0.07807 0.07888 0.08183 0.08464 0.08564 Eigenvalues --- 0.09923 0.10088 0.10463 0.11071 0.11180 Eigenvalues --- 0.11902 0.12114 0.12411 0.13303 0.13752 Eigenvalues --- 0.14268 0.14355 0.14541 0.14700 0.15255 Eigenvalues --- 0.15298 0.15443 0.15667 0.15928 0.15954 Eigenvalues --- 0.15984 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16005 0.16024 0.16067 0.16075 0.16116 Eigenvalues --- 0.16435 0.16617 0.16791 0.16947 0.17799 Eigenvalues --- 0.18290 0.18770 0.19028 0.19274 0.19805 Eigenvalues --- 0.20135 0.20387 0.20488 0.21226 0.21480 Eigenvalues --- 0.21740 0.21962 0.22101 0.22639 0.22833 Eigenvalues --- 0.23272 0.23371 0.23465 0.23580 0.23941 Eigenvalues --- 0.24594 0.24717 0.24857 0.24931 0.24981 Eigenvalues --- 0.25099 0.25120 0.25161 0.25478 0.25665 Eigenvalues --- 0.25844 0.26649 0.27531 0.27999 0.28135 Eigenvalues --- 0.28401 0.29076 0.29879 0.32035 0.33824 Eigenvalues --- 0.33927 0.34065 0.34098 0.34114 0.34230 Eigenvalues --- 0.34245 0.34284 0.34328 0.34346 0.34382 Eigenvalues --- 0.34458 0.34485 0.34536 0.34652 0.36694 Eigenvalues --- 0.36985 0.37382 0.38437 0.39104 0.39657 Eigenvalues --- 0.39840 0.40385 0.41280 0.41597 0.42634 Eigenvalues --- 0.43332 0.43990 0.44511 0.44783 0.46477 Eigenvalues --- 0.48400 0.48558 0.48983 0.49710 0.50107 Eigenvalues --- 0.50468 0.50610 0.51038 0.51350 0.51812 Eigenvalues --- 0.52056 0.53084 0.53329 0.53611 0.54830 Eigenvalues --- 0.55380 0.55915 0.56204 0.56748 0.57533 Eigenvalues --- 0.58493 0.60857 0.61110 0.61267 0.62036 Eigenvalues --- 0.62666 0.64295 0.65277 0.71452 0.76671 Eigenvalues --- 0.76810 0.76847 0.78032 0.83737 0.91294 Eigenvalues --- 0.93031 0.94544 0.95840 0.96383 0.98993 Eigenvalues --- 0.99374 0.99600 1.00124 1.00960 1.01546 Eigenvalues --- 1.52824 3.59493 12.584601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.157477 Eigenvector: 1 R1 0.00587 R2 -0.00170 R3 0.00773 R4 0.00952 R5 0.00028 R6 -0.00135 R7 0.00040 R8 -0.00708 R9 0.00708 R10 -0.00158 R11 -0.00862 R12 0.00284 R13 -0.00486 R14 -0.00214 R15 -0.00437 R16 -0.00210 R17 0.00231 R18 0.00114 R19 0.00105 R20 0.00639 R21 0.00752 R22 0.00934 R23 0.01031 R24 -0.00177 R25 0.00357 R26 0.01264 R27 -0.00209 R28 -0.00131 R29 -0.00530 R30 -0.00032 R31 0.00195 R32 0.00448 R33 0.00990 R34 -0.00500 R35 0.00828 R36 0.00054 R37 0.00835 R38 -0.00199 R39 0.00060 R40 0.00124 R41 0.00642 R42 0.00408 R43 -0.00174 R44 -0.00003 R45 0.01591 R46 0.00034 R47 -0.00515 R48 -0.00197 R49 0.00152 R50 0.01743 R51 0.00557 R52 0.03668 R53 -0.01215 R54 0.00993 R55 0.00285 R56 -0.02075 R57 0.03260 R58 0.00299 R59 0.02257 R60 0.01573 R61 0.00458 R62 0.00038 R63 0.02008 R64 -0.00480 R65 0.00017 R66 -0.01351 R67 0.00286 R68 0.00319 R69 -0.00497 R70 0.00655 R71 -0.00242 R72 0.00301 R73 0.00346 R74 0.00524 R75 0.00424 R76 0.00187 R77 0.00321 R78 -0.00047 R79 -0.00460 R80 0.00706 R81 0.00838 R82 -0.02053 A1 -0.00009 A2 0.00097 A3 -0.00008 A4 0.01065 A5 -0.01812 A6 0.00897 A7 -0.00616 A8 -0.00122 A9 0.01028 A10 0.00906 A11 0.00100 A12 -0.01025 A13 -0.00136 A14 0.01069 A15 -0.00934 A16 -0.00209 A17 -0.00370 A18 0.00581 A19 0.00277 A20 -0.00826 A21 0.00570 A22 -0.01565 A23 0.01119 A24 0.00431 A25 -0.00695 A26 0.00316 A27 0.00383 A28 -0.00743 A29 0.00863 A30 -0.00109 A31 -0.00238 A32 0.00375 A33 0.00198 A34 -0.00158 A35 0.00528 A36 -0.00671 A37 0.00849 A38 0.01232 A39 -0.00645 A40 0.00365 A41 -0.02364 A42 0.00679 A43 -0.00934 A44 -0.01737 A45 0.03846 A46 0.01411 A47 -0.00180 A48 -0.02767 A49 -0.02016 A50 -0.01903 A51 -0.01061 A52 0.01147 A53 0.04171 A54 -0.00432 A55 -0.00144 A56 0.00655 A57 -0.00140 A58 0.02930 A59 -0.03132 A60 0.00097 A61 -0.00537 A62 -0.02700 A63 0.01263 A64 0.01989 A65 0.00213 A66 -0.00132 A67 0.03173 A68 0.01284 A69 -0.00050 A70 -0.01798 A71 -0.00584 A72 -0.01933 A73 0.01384 A74 0.00071 A75 -0.03060 A76 -0.05329 A77 0.00167 A78 0.06779 A79 0.02413 A80 -0.00467 A81 -0.00839 A82 0.02167 A83 -0.01486 A84 -0.01869 A85 -0.00296 A86 0.00546 A87 -0.03792 A88 0.01700 A89 0.02188 A90 -0.00573 A91 -0.00100 A92 -0.01256 A93 0.03768 A94 0.04417 A95 -0.01200 A96 -0.05678 A97 -0.00321 A98 0.00386 A99 -0.00420 A100 -0.00552 A101 0.00362 A102 0.00403 A103 -0.01008 A104 -0.01882 A105 0.02987 A106 -0.00080 A107 0.00101 A108 0.01409 A109 -0.01389 A110 -0.01461 A111 -0.01435 A112 -0.00433 A113 -0.00076 A114 -0.00088 A115 0.00924 A116 0.00018 A117 0.03291 A118 -0.02736 A119 0.00297 A120 -0.05522 A121 0.00936 A122 0.10084 A123 0.01539 A124 -0.11404 A125 -0.01574 A126 0.00474 A127 0.01022 A128 0.01123 A129 -0.00790 A130 -0.00481 A131 0.01968 A132 -0.00645 A133 0.00194 A134 -0.00320 A135 -0.03481 A136 0.02465 A137 -0.00188 A138 0.04502 A139 0.02445 A140 -0.01189 A141 0.02810 A142 -0.08397 D1 -0.02100 D2 0.03560 D3 0.02324 D4 -0.03311 D5 -0.02831 D6 0.04267 D7 0.05565 D8 0.04643 D9 -0.01429 D10 -0.02351 D11 -0.02413 D12 -0.00333 D13 0.02684 D14 0.04764 D15 0.02703 D16 0.04948 D17 -0.03721 D18 -0.01476 D19 -0.05563 D20 0.00567 D21 -0.00505 D22 -0.03041 D23 -0.02075 D24 -0.01190 D25 0.00024 D26 0.00909 D27 -0.00202 D28 -0.02371 D29 -0.02432 D30 0.00514 D31 -0.00159 D32 0.02787 D33 -0.00032 D34 0.00910 D35 -0.00593 D36 0.00350 D37 -0.01613 D38 -0.01775 D39 -0.01669 D40 -0.01051 D41 -0.01213 D42 -0.01107 D43 0.01450 D44 0.00547 D45 0.00565 D46 -0.00338 D47 -0.01595 D48 -0.02860 D49 0.00873 D50 -0.00391 D51 0.01885 D52 0.02176 D53 -0.00551 D54 -0.00261 D55 -0.00773 D56 -0.01387 D57 0.00505 D58 -0.00109 D59 0.00987 D60 0.00836 D61 0.01143 D62 -0.00356 D63 -0.00507 D64 -0.00200 D65 -0.04032 D66 0.05694 D67 -0.03424 D68 0.06302 D69 -0.01811 D70 0.00707 D71 -0.01741 D72 0.00204 D73 0.02721 D74 0.00273 D75 0.00197 D76 0.02714 D77 0.00266 D78 0.00132 D79 -0.02384 D80 -0.01192 D81 -0.01625 D82 -0.04141 D83 -0.02950 D84 0.00589 D85 -0.01928 D86 -0.00736 D87 0.04182 D88 0.02974 D89 0.02592 D90 -0.01913 D91 -0.04322 D92 -0.04723 D93 -0.03544 D94 -0.05954 D95 -0.06355 D96 -0.06069 D97 -0.08479 D98 -0.08879 D99 0.06252 D100 0.09005 D101 0.05168 D102 0.07262 D103 0.10016 D104 0.06178 D105 0.08009 D106 0.10763 D107 0.06925 D108 0.20012 D109 0.21568 D110 0.21242 D111 0.03570 D112 0.06246 D113 0.00751 D114 0.00972 D115 0.03647 D116 -0.01847 D117 0.06257 D118 0.08932 D119 0.03438 D120 0.02222 D121 0.02716 D122 -0.00935 D123 0.04529 D124 0.01991 D125 0.03980 D126 0.06335 D127 0.03797 D128 0.05786 D129 0.04216 D130 0.01678 D131 0.03666 D132 -0.04534 D133 -0.01745 D134 -0.03735 D135 -0.09169 D136 -0.07967 D137 -0.04507 D138 -0.07847 D139 -0.06646 D140 -0.03185 D141 -0.09283 D142 -0.08081 D143 -0.04620 D144 0.01593 D145 0.01731 D146 0.04186 D147 -0.11857 D148 -0.13815 D149 -0.11488 D150 -0.15659 D151 -0.17617 D152 -0.15290 D153 -0.12308 D154 -0.14266 D155 -0.11938 D156 -0.05103 D157 -0.01772 D158 -0.05444 D159 0.08787 D160 0.07826 D161 0.07061 D162 0.06100 D163 0.08690 D164 0.07728 D165 0.00375 D166 0.00194 D167 0.02724 D168 -0.05623 D169 -0.06079 D170 -0.01491 D171 -0.01947 D172 -0.03219 D173 -0.03676 D174 -0.01089 D175 -0.02659 D176 -0.03290 D177 0.11075 D178 0.12370 D179 0.09241 D180 0.11310 D181 0.12628 D182 0.13657 D183 -0.00799 D184 -0.01330 D185 -0.01786 D186 0.00731 D187 0.00852 D188 0.00341 D189 0.02699 D190 0.02186 D191 -0.00363 D192 0.09382 D193 0.07293 D194 0.14439 D195 -0.11917 D196 -0.13523 D197 -0.12997 D198 -0.08833 D199 -0.10691 D200 -0.07920 D201 -0.18258 D202 -0.21071 D203 -0.16604 D204 -0.08549 D205 -0.07879 D206 -0.08646 D207 0.02861 D208 0.05645 D209 -0.00768 Cosine: 0.470 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.62595 0.84954 -0.28518 -0.19032 Cosine: 0.924 > 0.710 Length: 0.967 GDIIS step was calculated using 4 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.05203231 RMS(Int)= 0.00057567 Iteration 2 RMS(Cart)= 0.00206026 RMS(Int)= 0.00004925 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00004925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004925 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05631 -0.00002 -0.00005 -0.00006 -0.00012 2.05619 R2 2.03901 0.00002 -0.00013 0.00062 0.00049 2.03950 R3 2.05250 -0.00007 -0.00008 -0.00023 -0.00032 2.05219 R4 2.04195 -0.00002 0.00003 -0.00065 -0.00062 2.04132 R5 2.05192 -0.00003 -0.00029 0.00066 0.00036 2.05228 R6 2.08471 -0.00002 0.00007 -0.00027 -0.00020 2.08452 R7 2.09365 -0.00001 -0.00001 0.00010 0.00009 2.09375 R8 2.07855 0.00026 -0.00012 0.00019 0.00008 2.07863 R9 2.07628 0.00025 -0.00027 0.00145 0.00117 2.07745 R10 2.06904 -0.00013 0.00012 -0.00038 -0.00026 2.06878 R11 2.07537 -0.00031 -0.00006 -0.00020 -0.00025 2.07512 R12 2.06887 -0.00003 0.00005 0.00019 0.00024 2.06911 R13 2.07092 0.00010 -0.00007 0.00029 0.00023 2.07115 R14 2.06705 0.00000 -0.00000 0.00042 0.00041 2.06746 R15 2.07263 0.00006 0.00000 0.00085 0.00085 2.07348 R16 2.06618 -0.00017 0.00001 0.00053 0.00054 2.06672 R17 2.06513 0.00019 0.00016 -0.00074 -0.00058 2.06454 R18 2.06389 0.00003 0.00002 -0.00012 -0.00010 2.06379 R19 2.06574 0.00000 -0.00001 -0.00036 -0.00037 2.06537 R20 1.90941 0.00000 -0.00007 -0.00043 -0.00049 1.90891 R21 1.92096 0.00056 -0.00015 0.00051 0.00036 1.92132 R22 1.90941 0.00019 -0.00012 -0.00032 -0.00044 1.90897 R23 1.90632 0.00028 -0.00014 -0.00037 -0.00051 1.90581 R24 1.85127 0.00029 0.00020 -0.00030 -0.00010 1.85116 R25 1.84443 0.00027 0.00005 -0.00007 -0.00002 1.84441 R26 1.86943 0.00125 0.00015 0.00020 0.00034 1.86977 R27 2.53197 -0.00083 -0.00013 0.00005 -0.00009 2.53188 R28 2.53401 -0.00069 0.00005 -0.00081 -0.00076 2.53325 R29 2.46835 0.00222 -0.00024 0.00166 0.00142 2.46978 R30 2.61459 0.00060 -0.00014 0.00066 0.00054 2.61513 R31 2.63350 -0.00042 0.00008 0.00016 0.00023 2.63373 R32 2.66824 0.00211 -0.00020 0.00229 0.00209 2.67033 R33 2.61943 0.00108 -0.00011 0.00092 0.00079 2.62022 R34 2.52371 0.00024 -0.00006 0.00077 0.00071 2.52443 R35 2.63120 0.00029 -0.00051 0.00025 -0.00025 2.63094 R36 2.54791 0.00046 -0.00002 0.00066 0.00064 2.54855 R37 2.55775 -0.00003 0.00007 -0.00204 -0.00197 2.55578 R38 2.53175 0.00006 -0.00010 0.00024 0.00014 2.53188 R39 2.85802 0.00002 -0.00015 0.00023 0.00003 2.85806 R40 2.64692 -0.00010 0.00020 -0.00042 -0.00019 2.64674 R41 2.55687 0.00004 -0.00003 -0.00056 -0.00058 2.55629 R42 2.59771 0.00018 0.00023 -0.00012 0.00015 2.59786 R43 2.80131 0.00012 -0.00024 0.00192 0.00168 2.80299 R44 2.87212 0.00002 -0.00011 0.00013 -0.00002 2.87211 R45 2.60504 0.00096 -0.00003 -0.00186 -0.00189 2.60315 R46 2.32757 -0.00032 0.00009 -0.00060 -0.00051 2.32707 R47 2.92894 0.00200 -0.00019 -0.00016 -0.00035 2.92860 R48 2.91201 -0.00072 -0.00014 0.00297 0.00283 2.91485 R49 2.65965 -0.00115 0.00039 -0.00136 -0.00097 2.65868 R50 2.91590 -0.00172 0.00151 -0.00735 -0.00584 2.91006 R51 2.90230 -0.00105 0.00061 -0.00248 -0.00190 2.90040 R52 2.66244 -0.00073 0.00079 -0.00177 -0.00098 2.66147 R53 2.90070 0.00123 -0.00000 0.00029 0.00029 2.90100 R54 2.70563 0.00129 0.00027 -0.00081 -0.00054 2.70510 R55 2.91934 0.00077 0.00048 0.00246 0.00298 2.92232 R56 2.66337 0.00137 -0.00010 0.00438 0.00428 2.66766 R57 2.88355 0.00128 -0.00033 -0.00315 -0.00347 2.88008 R58 2.71243 0.00033 0.00006 -0.00092 -0.00087 2.71156 R59 2.87468 -0.00174 0.00010 -0.00023 -0.00013 2.87455 R60 2.71260 0.00035 -0.00038 -0.00119 -0.00160 2.71099 R61 2.72130 0.00184 -0.00063 -0.00061 -0.00124 2.72006 R62 2.70020 -0.00075 0.00033 0.00017 0.00050 2.70070 R63 2.79299 -0.00087 -0.00004 -0.00613 -0.00618 2.78682 R64 2.68418 0.00047 0.00116 -0.00114 0.00003 2.68422 R65 2.73727 -0.00034 -0.00058 0.00444 0.00385 2.74112 R66 2.75452 -0.00055 -0.00006 0.00026 0.00020 2.75472 R67 3.02844 -0.00066 0.00000 0.00032 0.00032 3.02876 R68 1.83757 -0.00012 -0.00010 0.00012 0.00003 1.83760 R69 3.04191 -0.00162 -0.00036 0.00191 0.00155 3.04345 R70 1.83760 -0.00010 -0.00014 0.00003 -0.00011 1.83749 R71 3.01310 0.00034 0.00007 0.00100 0.00107 3.01416 R72 1.83728 -0.00029 -0.00007 0.00003 -0.00004 1.83723 R73 3.03670 -0.00087 0.00004 -0.00120 -0.00116 3.03554 R74 1.83634 -0.00006 -0.00013 0.00003 -0.00011 1.83623 R75 2.80954 0.00083 0.00007 0.00018 0.00025 2.80979 R76 2.79352 0.00124 -0.00038 0.00207 0.00169 2.79521 R77 2.79096 -0.00032 0.00007 -0.00108 -0.00101 2.78995 R78 3.02522 -0.00027 0.00004 -0.00296 -0.00292 3.02230 R79 3.01801 0.00213 -0.00073 0.00306 0.00234 3.02034 R80 3.00759 -0.00089 -0.00008 0.00187 0.00179 3.00938 R81 3.07644 -0.00088 0.00105 -0.00925 -0.00820 3.06823 R82 3.10776 0.00095 -0.00070 0.00465 0.00395 3.11172 A1 2.02043 0.00000 0.00006 -0.00023 -0.00017 2.02026 A2 2.01160 0.00013 -0.00007 0.00054 0.00046 2.01207 A3 2.25102 -0.00012 -0.00000 -0.00022 -0.00023 2.25080 A4 2.16644 0.00039 0.00030 0.00021 0.00047 2.16692 A5 2.13453 0.00068 -0.00056 0.00159 0.00099 2.13552 A6 1.98196 -0.00107 0.00032 -0.00177 -0.00148 1.98049 A7 2.03352 -0.00068 -0.00015 -0.00097 -0.00112 2.03240 A8 1.93272 -0.00112 0.00051 -0.00224 -0.00177 1.93095 A9 2.31550 0.00181 -0.00019 0.00258 0.00240 2.31790 A10 2.21345 0.00032 0.00021 0.00035 0.00052 2.21397 A11 1.83652 0.00143 -0.00041 0.00188 0.00142 1.83794 A12 2.23318 -0.00175 0.00017 -0.00206 -0.00193 2.23125 A13 2.06037 -0.00042 0.00017 -0.00054 -0.00038 2.05999 A14 2.14004 0.00202 -0.00030 0.00257 0.00227 2.14231 A15 2.08278 -0.00159 0.00014 -0.00203 -0.00189 2.08089 A16 2.06342 0.00001 0.00013 -0.00037 -0.00024 2.06319 A17 2.06587 -0.00000 0.00000 -0.00011 -0.00011 2.06577 A18 2.15388 -0.00001 -0.00013 0.00048 0.00034 2.15422 A19 2.14615 0.00003 -0.00016 -0.00065 -0.00086 2.14529 A20 2.00144 -0.00002 -0.00005 0.00050 0.00040 2.00184 A21 2.13529 -0.00001 0.00026 0.00002 0.00035 2.13564 A22 2.07380 0.00031 -0.00041 0.00077 0.00032 2.07412 A23 2.04123 -0.00021 0.00033 -0.00042 -0.00014 2.04110 A24 2.16813 -0.00010 0.00008 -0.00035 -0.00019 2.16794 A25 2.02696 -0.00005 0.00001 0.00016 0.00017 2.02714 A26 2.11917 0.00003 -0.00001 0.00112 0.00110 2.12027 A27 2.13705 0.00002 0.00001 -0.00130 -0.00129 2.13576 A28 2.01769 -0.00021 0.00029 -0.00086 -0.00057 2.01712 A29 2.15894 0.00014 -0.00018 -0.00026 -0.00044 2.15850 A30 2.10634 0.00007 -0.00014 0.00119 0.00105 2.10739 A31 1.83085 -0.00003 0.00014 -0.00037 -0.00024 1.83061 A32 1.91726 0.00004 -0.00008 0.00120 0.00113 1.91839 A33 1.92937 -0.00001 -0.00029 0.00071 0.00043 1.92980 A34 1.92407 0.00002 -0.00022 -0.00073 -0.00092 1.92314 A35 1.94189 -0.00005 0.00026 -0.00080 -0.00052 1.94137 A36 1.91880 0.00003 0.00018 0.00000 0.00012 1.91893 A37 1.93715 0.00072 0.00095 -0.00428 -0.00332 1.93383 A38 1.95373 -0.00047 -0.00023 0.00049 0.00026 1.95399 A39 1.94379 -0.00002 -0.00032 0.00111 0.00079 1.94458 A40 1.77316 -0.00028 0.00164 -0.00347 -0.00186 1.77130 A41 1.96423 -0.00055 -0.00109 0.00166 0.00057 1.96479 A42 1.88496 0.00056 -0.00086 0.00440 0.00355 1.88851 A43 1.89294 0.00060 0.00072 -0.00164 -0.00092 1.89202 A44 1.91802 -0.00046 0.00025 -0.00328 -0.00304 1.91498 A45 1.88221 0.00020 -0.00043 0.00410 0.00364 1.88585 A46 1.75569 0.00012 0.00204 -0.00528 -0.00328 1.75242 A47 2.01212 -0.00047 -0.00124 -0.00105 -0.00227 2.00984 A48 1.99838 0.00002 -0.00109 0.00611 0.00505 2.00343 A49 1.91972 0.00081 0.00024 0.00005 0.00030 1.92002 A50 1.93485 0.00077 -0.00102 0.00408 0.00306 1.93791 A51 1.89114 -0.00025 -0.00026 0.00289 0.00261 1.89376 A52 1.79965 -0.00046 -0.00162 0.00082 -0.00083 1.79882 A53 2.02453 -0.00053 0.00111 -0.00774 -0.00662 2.01791 A54 1.89239 -0.00029 0.00143 0.00022 0.00164 1.89403 A55 1.96139 0.00061 -0.00199 0.00487 0.00286 1.96425 A56 1.95066 -0.00022 -0.00088 0.00400 0.00312 1.95379 A57 1.95345 0.00012 -0.00014 -0.00129 -0.00143 1.95203 A58 1.76501 0.00046 0.00169 -0.00071 0.00099 1.76600 A59 1.94330 -0.00220 0.00017 -0.00373 -0.00356 1.93974 A60 1.88025 0.00128 0.00144 -0.00334 -0.00192 1.87833 A61 1.90175 0.00159 0.00029 -0.00254 -0.00222 1.89952 A62 1.91528 -0.00067 -0.00194 0.00905 0.00707 1.92235 A63 1.89391 -0.00193 0.00038 0.00240 0.00275 1.89666 A64 1.98643 -0.00300 0.00092 -0.01196 -0.01103 1.97540 A65 1.86758 -0.00042 -0.00051 0.00014 -0.00037 1.86720 A66 1.89644 0.00444 0.00090 0.00326 0.00413 1.90057 A67 1.89071 0.00142 0.00020 0.00367 0.00389 1.89461 A68 1.91040 0.00033 -0.00126 0.00059 -0.00069 1.90970 A69 1.90126 -0.00066 0.00157 -0.00125 0.00035 1.90161 A70 1.98655 -0.00410 -0.00029 0.00031 0.00004 1.98660 A71 1.82480 0.00052 0.00040 -0.00462 -0.00431 1.82050 A72 1.94670 0.00255 -0.00042 0.00113 0.00074 1.94745 A73 1.92831 -0.00126 -0.00006 -0.00433 -0.00441 1.92390 A74 1.86637 -0.00316 0.00028 0.00116 0.00144 1.86781 A75 1.92595 0.00119 0.00002 0.00160 0.00162 1.92757 A76 2.00879 0.00568 0.00083 0.00612 0.00697 2.01577 A77 1.82829 -0.00102 -0.00023 -0.00259 -0.00285 1.82545 A78 1.90624 -0.00136 -0.00087 -0.00203 -0.00289 1.90335 A79 1.91888 0.00052 -0.00089 -0.00675 -0.00766 1.91122 A80 1.89680 -0.00016 0.00009 -0.00094 -0.00083 1.89597 A81 1.90936 -0.00032 -0.00053 0.00070 0.00015 1.90951 A82 1.95873 -0.00020 0.00115 0.00732 0.00849 1.96722 A83 1.86595 -0.00028 0.00189 -0.00439 -0.00253 1.86342 A84 1.91368 0.00044 -0.00175 0.00399 0.00224 1.91592 A85 1.90694 0.00024 0.00036 -0.00225 -0.00190 1.90504 A86 1.93662 -0.00274 -0.00060 -0.00460 -0.00521 1.93142 A87 1.85564 0.00091 0.00132 -0.00346 -0.00212 1.85351 A88 1.94883 0.00201 0.00010 -0.00088 -0.00081 1.94802 A89 1.90465 -0.00245 0.00030 -0.00131 -0.00104 1.90361 A90 1.90861 0.00195 -0.00140 0.01244 0.01103 1.91964 A91 1.91430 0.00027 -0.00030 0.00002 -0.00028 1.91402 A92 1.92430 0.00176 0.00012 -0.00013 -0.00001 1.92429 A93 1.84904 -0.00105 0.00148 -0.00093 0.00055 1.84959 A94 1.92781 -0.00320 -0.00060 0.00023 -0.00039 1.92743 A95 1.90285 -0.00137 -0.00007 0.00118 0.00111 1.90396 A96 1.94383 0.00367 -0.00053 -0.00040 -0.00093 1.94290 A97 1.93716 0.00041 -0.00007 0.00014 0.00008 1.93724 A98 2.06895 0.00050 -0.00002 0.00078 0.00074 2.06968 A99 1.82837 0.00081 -0.00056 0.00216 0.00158 1.82996 A100 1.84503 -0.00004 0.00020 0.00006 0.00019 1.84523 A101 2.23103 0.00562 -0.00055 0.00703 0.00641 2.23745 A102 2.17738 -0.00563 0.00154 -0.00864 -0.00719 2.17019 A103 2.05280 0.00008 -0.00044 0.00167 0.00100 2.05379 A104 2.14863 0.00061 -0.00252 0.00653 0.00359 2.15222 A105 2.06353 -0.00065 0.00151 0.00131 0.00240 2.06594 A106 2.05788 -0.00023 0.00035 0.00459 0.00481 2.06269 A107 2.03546 -0.00091 0.00076 -0.00050 0.00014 2.03560 A108 2.07925 0.00109 0.00001 0.00527 0.00516 2.08441 A109 2.04270 0.00000 0.00035 0.00448 0.00442 2.04712 A110 2.01733 -0.00000 0.00027 0.00467 0.00457 2.02190 A111 2.11859 -0.00010 0.00012 0.00423 0.00399 2.12258 A112 1.94676 0.00000 0.00028 -0.00220 -0.00192 1.94484 A113 1.94721 0.00016 0.00006 -0.00244 -0.00238 1.94484 A114 1.99689 -0.00006 -0.00030 0.00158 0.00129 1.99818 A115 1.90609 0.00017 0.00036 -0.00047 -0.00011 1.90598 A116 1.94677 0.00117 -0.00042 0.00040 -0.00007 1.94670 A117 1.92279 -0.00074 -0.00022 -0.00155 -0.00186 1.92093 A118 1.86736 -0.00054 0.00044 -0.00245 -0.00202 1.86534 A119 1.89661 0.00047 -0.00009 0.00320 0.00311 1.89972 A120 1.91394 -0.00176 0.00125 0.00156 0.00281 1.91675 A121 2.13993 -0.00014 0.00174 -0.00477 -0.00304 2.13689 A122 2.10235 -0.00761 0.00093 -0.01145 -0.01051 2.09184 A123 2.12834 -0.01191 -0.00037 -0.00603 -0.00640 2.12194 A124 2.20024 0.00640 -0.00297 0.01721 0.01424 2.21448 A125 1.80324 0.00012 -0.00002 0.00091 0.00089 1.80413 A126 2.01737 -0.00019 0.00050 -0.00151 -0.00101 2.01636 A127 1.78217 -0.00005 0.00021 -0.00096 -0.00075 1.78143 A128 2.02100 -0.00020 -0.00094 -0.00039 -0.00133 2.01967 A129 1.78410 0.00004 -0.00043 0.00229 0.00186 1.78596 A130 2.02119 0.00029 0.00066 0.00004 0.00070 2.02188 A131 1.99181 -0.00115 0.00207 -0.01041 -0.00833 1.98348 A132 1.85428 0.00370 -0.00079 0.00794 0.00716 1.86143 A133 1.76730 -0.00142 0.00204 0.00067 0.00270 1.76999 A134 2.02839 -0.00147 -0.00282 0.00469 0.00187 2.03027 A135 1.99734 0.00200 -0.00210 0.00557 0.00348 2.00081 A136 1.79570 -0.00154 0.00227 -0.00854 -0.00629 1.78941 A137 2.03601 0.00028 -0.00087 0.00383 0.00296 2.03897 A138 1.78446 0.00331 0.00144 -0.00883 -0.00740 1.77706 A139 1.71739 -0.00188 -0.00079 0.00418 0.00340 1.72080 A140 2.06153 -0.00285 -0.00047 0.00289 0.00241 2.06394 A141 2.00248 0.00160 0.00074 -0.00535 -0.00462 1.99786 A142 1.81499 -0.00021 0.00002 0.00327 0.00330 1.81830 D1 3.12573 -0.00007 0.00066 -0.00495 -0.00429 3.12144 D2 -0.03418 0.00025 -0.00055 0.00149 0.00093 -0.03325 D3 -3.13905 0.00015 -0.00167 0.00743 0.00577 -3.13328 D4 0.02078 -0.00016 -0.00046 0.00103 0.00058 0.02136 D5 -3.10112 0.00006 0.00066 0.00054 0.00121 -3.09990 D6 0.01703 0.00003 -0.00136 0.00179 0.00042 0.01745 D7 3.10750 -0.00033 0.00165 -0.01234 -0.01068 3.09682 D8 0.21876 0.00097 -0.00258 -0.00433 -0.00692 0.21184 D9 -0.01114 -0.00030 0.00364 -0.01355 -0.00989 -0.02103 D10 -2.89987 0.00101 -0.00058 -0.00553 -0.00614 -2.90601 D11 0.05177 -0.00003 -0.00299 0.01195 0.00896 0.06073 D12 -3.08106 -0.00070 0.00057 -0.00823 -0.00767 -3.08873 D13 -3.14016 0.00022 0.00011 0.00112 0.00125 -3.13892 D14 0.01019 -0.00045 0.00368 -0.01906 -0.01538 -0.00519 D15 -0.06280 0.00017 0.00166 -0.00818 -0.00652 -0.06933 D16 3.07921 0.00048 0.00203 -0.00510 -0.00307 3.07613 D17 -3.14035 -0.00002 -0.00231 0.00581 0.00351 -3.13684 D18 0.00166 0.00030 -0.00194 0.00889 0.00696 0.00862 D19 -0.01664 0.00027 -0.00152 0.01100 0.00948 -0.00716 D20 3.06367 0.00045 0.00226 -0.00237 -0.00010 3.06357 D21 -0.00496 -0.00017 0.00235 -0.00833 -0.00597 -0.01094 D22 3.12591 0.00067 -0.00202 0.01639 0.01436 3.14027 D23 0.00006 0.00044 -0.00423 0.01896 0.01475 0.01480 D24 2.89877 0.00123 -0.00043 0.01411 0.01364 2.91241 D25 -3.13264 -0.00026 -0.00060 -0.00155 -0.00212 -3.13476 D26 -0.23393 0.00054 0.00319 -0.00640 -0.00323 -0.23716 D27 0.03158 -0.00006 -0.00015 0.00256 0.00242 0.03400 D28 -3.11042 -0.00036 -0.00051 -0.00041 -0.00091 -3.11133 D29 -2.96193 -0.00031 0.00283 -0.03355 -0.03074 -2.99267 D30 -0.31788 -0.00050 0.00499 -0.01278 -0.00776 -0.32564 D31 0.18009 0.00001 0.00320 -0.03043 -0.02725 0.15284 D32 2.82414 -0.00018 0.00536 -0.00966 -0.00427 2.81987 D33 0.00708 0.00004 0.00003 0.00030 0.00034 0.00742 D34 3.12051 0.00005 0.00193 -0.00598 -0.00404 3.11647 D35 -3.12982 0.00002 -0.00044 0.00172 0.00130 -3.12851 D36 -0.01638 0.00004 0.00146 -0.00456 -0.00308 -0.01946 D37 -0.86109 -0.00006 -0.00179 -0.00396 -0.00575 -0.86684 D38 1.14811 -0.00006 -0.00179 -0.00414 -0.00591 1.14220 D39 -2.98798 -0.00009 -0.00149 -0.00563 -0.00711 -2.99509 D40 2.27580 -0.00004 -0.00132 -0.00538 -0.00671 2.26908 D41 -1.99819 -0.00004 -0.00132 -0.00556 -0.00688 -2.00507 D42 0.14890 -0.00008 -0.00102 -0.00705 -0.00807 0.14083 D43 2.98264 0.00005 -0.00015 0.01068 0.01051 2.99315 D44 0.04894 -0.00010 0.00894 -0.04299 -0.03400 0.01494 D45 -0.13295 0.00004 -0.00191 0.01649 0.01457 -0.11838 D46 -3.06666 -0.00011 0.00718 -0.03717 -0.02993 -3.09659 D47 0.00469 -0.00006 -0.00101 -0.00055 -0.00156 0.00313 D48 -3.13334 -0.00002 -0.00212 0.00384 0.00174 -3.13160 D49 -3.12943 -0.00000 -0.00093 0.00030 -0.00064 -3.13008 D50 0.01572 0.00003 -0.00204 0.00469 0.00265 0.01837 D51 -3.00078 -0.00003 0.00230 -0.01584 -0.01355 -3.01433 D52 -0.05670 0.00026 -0.00695 0.03578 0.02886 -0.02784 D53 0.13347 -0.00008 0.00222 -0.01668 -0.01445 0.11903 D54 3.07755 0.00021 -0.00703 0.03495 0.02796 3.10552 D55 -3.12137 0.00004 -0.00161 0.02308 0.02146 -3.09990 D56 0.04213 0.00019 -0.00002 0.01952 0.01951 0.06163 D57 0.01662 0.00000 -0.00050 0.01864 0.01814 0.03477 D58 -3.10307 0.00015 0.00110 0.01509 0.01618 -3.08688 D59 -2.26723 -0.00001 0.00142 0.00505 0.00647 -2.26075 D60 1.98902 0.00005 0.00128 0.00555 0.00682 1.99584 D61 -0.14756 0.00005 0.00126 0.00701 0.00826 -0.13930 D62 0.87816 0.00002 0.00025 0.00971 0.00997 0.88813 D63 -1.14878 0.00009 0.00011 0.01021 0.01032 -1.13847 D64 2.99782 0.00009 0.00008 0.01168 0.01175 3.00958 D65 2.97814 0.00003 0.00086 0.00776 0.00869 2.98683 D66 0.32623 0.00024 0.00081 -0.02264 -0.02191 0.30432 D67 -0.18464 -0.00011 -0.00069 0.01118 0.01057 -0.17407 D68 -2.83655 0.00010 -0.00073 -0.01922 -0.02003 -2.85658 D69 -0.59338 0.00006 -0.00286 0.00230 -0.00057 -0.59394 D70 -2.65775 -0.00096 -0.00092 -0.00290 -0.00381 -2.66156 D71 1.56005 -0.00001 -0.00216 0.00036 -0.00180 1.55825 D72 1.48637 -0.00031 -0.00180 -0.00097 -0.00277 1.48359 D73 -0.57801 -0.00133 0.00015 -0.00617 -0.00602 -0.58402 D74 -2.64339 -0.00038 -0.00110 -0.00291 -0.00401 -2.64740 D75 -2.78517 -0.00005 -0.00235 0.00291 0.00056 -2.78461 D76 1.43364 -0.00107 -0.00040 -0.00228 -0.00269 1.43095 D77 -0.63174 -0.00012 -0.00165 0.00098 -0.00068 -0.63242 D78 -1.76982 -0.00046 -0.00243 -0.00146 -0.00392 -1.77373 D79 0.37375 -0.00223 -0.00409 0.00006 -0.00403 0.36972 D80 2.46890 0.00121 -0.00276 -0.00304 -0.00580 2.46310 D81 2.44547 -0.00093 -0.00437 0.00529 0.00090 2.44638 D82 -1.69414 -0.00270 -0.00603 0.00682 0.00079 -1.69335 D83 0.40100 0.00074 -0.00469 0.00371 -0.00098 0.40003 D84 0.37613 -0.00040 -0.00357 0.00329 -0.00030 0.37584 D85 2.51970 -0.00217 -0.00523 0.00482 -0.00041 2.51929 D86 -1.66834 0.00127 -0.00389 0.00171 -0.00218 -1.67052 D87 -0.87063 -0.00007 -0.00081 0.02841 0.02760 -0.84303 D88 1.31755 0.00045 -0.00064 0.02487 0.02424 1.34179 D89 -3.02262 0.00015 0.00026 0.02408 0.02433 -2.99829 D90 0.73487 0.00027 -0.01201 0.02845 0.01645 0.75132 D91 -1.34764 -0.00002 -0.01105 0.02194 0.01088 -1.33676 D92 2.94221 -0.00086 -0.01363 0.02757 0.01395 2.95616 D93 2.74727 0.00002 -0.01053 0.02178 0.01124 2.75851 D94 0.66476 -0.00026 -0.00957 0.01527 0.00567 0.67043 D95 -1.32857 -0.00111 -0.01215 0.02090 0.00873 -1.31984 D96 -1.37685 -0.00012 -0.01112 0.02508 0.01396 -1.36289 D97 2.82383 -0.00041 -0.01016 0.01857 0.00839 2.83222 D98 0.83049 -0.00125 -0.01274 0.02421 0.01146 0.84195 D99 -2.93423 0.00025 0.00646 -0.02996 -0.02352 -2.95775 D100 -0.80500 -0.00102 0.00480 -0.02633 -0.02154 -0.82654 D101 1.32348 0.00011 0.00437 -0.02790 -0.02353 1.29996 D102 1.35546 -0.00031 0.00458 -0.02438 -0.01981 1.33565 D103 -2.79849 -0.00158 0.00291 -0.02074 -0.01783 -2.81632 D104 -0.67001 -0.00045 0.00248 -0.02231 -0.01981 -0.68982 D105 -0.81307 0.00017 0.00530 -0.02279 -0.01750 -0.83056 D106 1.31616 -0.00110 0.00364 -0.01916 -0.01552 1.30065 D107 -2.83854 0.00003 0.00321 -0.02073 -0.01751 -2.85604 D108 2.45866 0.00002 0.00274 -0.01583 -0.01308 2.44559 D109 -1.70698 0.00063 0.00249 -0.01557 -0.01306 -1.72004 D110 0.31798 0.00046 0.00350 -0.01879 -0.01532 0.30266 D111 2.72006 -0.00012 0.00557 0.00600 0.01157 2.73163 D112 0.60439 0.00093 0.00465 0.00342 0.00807 0.61245 D113 -1.48911 0.00007 0.00542 0.00422 0.00965 -1.47947 D114 -1.50936 0.00093 0.00449 0.00840 0.01288 -1.49647 D115 2.65815 0.00198 0.00357 0.00582 0.00938 2.66753 D116 0.56465 0.00112 0.00434 0.00662 0.01096 0.57561 D117 0.64617 -0.00009 0.00560 -0.00006 0.00553 0.65170 D118 -1.46951 0.00096 0.00468 -0.00265 0.00203 -1.46748 D119 2.72018 0.00010 0.00545 -0.00184 0.00360 2.72378 D120 1.22438 -0.00065 0.00849 -0.01353 -0.00504 1.21933 D121 -0.94389 -0.00115 0.00756 -0.01027 -0.00273 -0.94662 D122 -2.95752 -0.00004 0.00794 -0.00682 0.00114 -2.95639 D123 1.66930 0.00018 0.01537 -0.00459 0.01076 1.68006 D124 -0.44404 0.00016 0.01510 -0.00360 0.01150 -0.43254 D125 -2.54288 -0.00008 0.01534 -0.00999 0.00535 -2.53752 D126 -2.52370 0.00105 0.01360 0.00251 0.01611 -2.50759 D127 1.64615 0.00103 0.01333 0.00350 0.01685 1.66300 D128 -0.45269 0.00079 0.01358 -0.00288 0.01071 -0.44198 D129 -0.48355 -0.00071 0.01512 -0.00326 0.01186 -0.47170 D130 -2.59690 -0.00073 0.01486 -0.00227 0.01260 -2.58430 D131 1.58745 -0.00097 0.01510 -0.00865 0.00645 1.59390 D132 1.35606 -0.00049 -0.00025 -0.03068 -0.03093 1.32513 D133 -0.85563 0.00036 0.00238 -0.03320 -0.03081 -0.88643 D134 -2.77596 0.00020 -0.00045 -0.02879 -0.02925 -2.80521 D135 0.95263 -0.00135 0.01404 -0.04387 -0.02986 0.92277 D136 3.08461 -0.00158 0.01414 -0.05064 -0.03652 3.04809 D137 -1.08886 -0.00204 0.01363 -0.04449 -0.03087 -1.11974 D138 -1.18350 -0.00079 0.01448 -0.03893 -0.02447 -1.20797 D139 0.94848 -0.00102 0.01457 -0.04570 -0.03113 0.91735 D140 3.05819 -0.00148 0.01406 -0.03955 -0.02548 3.03270 D141 3.02090 -0.00145 0.01391 -0.03380 -0.01988 3.00102 D142 -1.13031 -0.00167 0.01400 -0.04057 -0.02655 -1.15685 D143 0.97940 -0.00213 0.01349 -0.03443 -0.02090 0.95850 D144 -2.10387 -0.00054 0.00811 0.00147 0.00958 -2.09429 D145 -0.05424 0.00010 0.00837 -0.00020 0.00819 -0.04605 D146 2.09762 -0.00117 0.00971 -0.01265 -0.00294 2.09468 D147 -2.58212 -0.00154 0.00771 -0.04320 -0.03549 -2.61761 D148 1.58250 -0.00093 0.00841 -0.04329 -0.03488 1.54762 D149 -0.53468 0.00053 0.00929 -0.04468 -0.03539 -0.57007 D150 1.58275 -0.00082 0.00856 -0.04858 -0.04003 1.54271 D151 -0.53582 -0.00021 0.00927 -0.04867 -0.03942 -0.57524 D152 -2.65300 0.00125 0.01015 -0.05006 -0.03993 -2.69293 D153 -0.47683 -0.00051 0.00857 -0.04364 -0.03504 -0.51188 D154 -2.59540 0.00010 0.00927 -0.04373 -0.03443 -2.62983 D155 1.57061 0.00157 0.01015 -0.04512 -0.03494 1.53567 D156 -1.61165 -0.00087 0.00506 0.02012 0.02521 -1.58644 D157 0.40648 0.00073 0.00621 0.02145 0.02767 0.43414 D158 2.56091 -0.00247 0.00586 0.01950 0.02537 2.58628 D159 -2.94428 -0.00143 -0.01037 0.00768 -0.00269 -2.94698 D160 0.49479 -0.00108 -0.01513 0.01535 0.00021 0.49500 D161 -0.79525 -0.00165 -0.00969 0.00706 -0.00261 -0.79786 D162 2.64382 -0.00129 -0.01444 0.01473 0.00029 2.64411 D163 1.25475 -0.00030 -0.01008 0.00622 -0.00386 1.25089 D164 -1.58937 0.00006 -0.01484 0.01389 -0.00096 -1.59033 D165 1.75088 -0.00246 -0.00845 -0.00931 -0.01776 1.73312 D166 -0.32472 -0.00100 -0.00825 -0.00353 -0.01176 -0.33648 D167 -2.48541 -0.00642 -0.00862 -0.00818 -0.01680 -2.50221 D168 2.07093 -0.00013 -0.02225 0.06185 0.03964 2.11057 D169 -0.86157 -0.00036 -0.01279 0.00782 -0.00500 -0.86657 D170 -2.08626 0.00028 -0.02256 0.05745 0.03492 -2.05134 D171 1.26442 0.00005 -0.01310 0.00342 -0.00972 1.25470 D172 -0.01534 0.00009 -0.02063 0.05921 0.03864 0.02329 D173 -2.94785 -0.00014 -0.01117 0.00519 -0.00600 -2.95385 D174 2.11150 -0.00075 -0.01274 -0.02254 -0.03526 2.07624 D175 0.03432 -0.00103 -0.01247 -0.01237 -0.02480 0.00952 D176 -2.09313 -0.00087 -0.01399 -0.02087 -0.03484 -2.12796 D177 2.45424 -0.00353 -0.01151 0.02145 0.00993 2.46417 D178 0.39943 -0.00305 -0.01281 0.02665 0.01384 0.41327 D179 -1.73694 -0.00521 -0.01223 0.02069 0.00846 -1.72848 D180 -2.19112 -0.00136 0.00954 -0.00821 0.00133 -2.18980 D181 -0.13217 -0.00231 0.00996 -0.00809 0.00186 -0.13031 D182 1.99950 -0.00487 0.00876 -0.00726 0.00152 2.00101 D183 2.82631 -0.00026 0.00543 -0.02183 -0.01640 2.80991 D184 0.60052 0.00002 0.00633 -0.02103 -0.01470 0.58582 D185 -1.60927 -0.00020 0.00503 -0.01942 -0.01439 -1.62366 D186 -1.62991 0.00017 -0.00168 0.00309 0.00141 -1.62850 D187 0.59360 -0.00011 -0.00168 0.00158 -0.00009 0.59351 D188 2.80714 0.00017 -0.00177 0.00314 0.00138 2.80851 D189 3.08472 -0.00045 0.00284 -0.01584 -0.01300 3.07172 D190 0.82638 -0.00067 0.00569 -0.02080 -0.01510 0.81128 D191 -1.04369 0.00042 0.00276 -0.01417 -0.01143 -1.05512 D192 0.01435 -0.00061 0.00596 -0.03506 -0.02911 -0.01476 D193 -2.26205 0.00018 0.00602 -0.03417 -0.02817 -2.29022 D194 2.16433 0.00019 0.00587 -0.03679 -0.03091 2.13342 D195 -2.97668 -0.00065 -0.00369 -0.01312 -0.01681 -2.99348 D196 -1.11422 -0.00052 -0.00377 -0.01177 -0.01554 -1.12977 D197 1.09919 -0.00055 -0.00489 -0.01049 -0.01538 1.08381 D198 2.09198 -0.00323 0.02186 -0.05354 -0.03169 2.06029 D199 -0.14496 -0.00373 0.02184 -0.04985 -0.02800 -0.17297 D200 -2.34156 -0.00417 0.02461 -0.05341 -0.02880 -2.37035 D201 2.58416 -0.00196 -0.01446 0.07664 0.06220 2.64636 D202 0.32353 -0.00316 -0.01417 0.07710 0.06293 0.38647 D203 -1.91859 -0.00303 -0.01481 0.07933 0.06449 -1.85410 D204 -2.57014 -0.00326 0.00516 0.00512 0.01028 -2.55986 D205 -0.41916 -0.00455 0.00793 -0.00417 0.00377 -0.41539 D206 1.79736 -0.00630 0.00470 -0.00105 0.00365 1.80101 D207 -2.95990 -0.00429 -0.01523 0.01237 -0.00285 -2.96275 D208 -0.78589 -0.00441 -0.01643 0.01710 0.00067 -0.78522 D209 1.49186 -0.00718 -0.01650 0.01972 0.00320 1.49507 Item Value Threshold Converged? Maximum Force 0.011905 0.002500 NO RMS Force 0.001577 0.001667 YES Maximum Displacement 0.224490 0.010000 NO RMS Displacement 0.051438 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.732488 -3.990983 4.484665 2 1 0 1.497488 -0.775828 -0.955932 3 1 0 -7.930780 1.715338 -1.795063 4 1 0 -5.769617 1.874021 -0.671993 5 1 0 -5.707503 -2.224722 0.153244 6 1 0 -9.184774 -0.451378 -1.328148 7 1 0 -8.211067 -0.728407 -2.759046 8 1 0 5.349188 1.201083 -1.516118 9 1 0 -3.133380 0.583841 -1.993514 10 1 0 3.643728 -0.475470 -1.473152 11 1 0 -3.485870 -1.600400 -0.992379 12 1 0 5.134718 1.892792 1.193059 13 1 0 -1.846307 1.364724 0.667559 14 1 0 4.576453 -1.434069 1.275044 15 1 0 -4.408012 -0.506280 1.392245 16 1 0 4.082393 3.280963 -0.547640 17 1 0 2.884117 2.011590 -0.903218 18 1 0 -3.486812 3.247432 -1.017724 19 1 0 -1.818964 2.885439 -1.544836 20 1 0 -1.568979 -4.042798 3.309646 21 1 0 -1.747496 -3.047219 1.895003 22 1 0 -9.426198 -4.189243 -1.541767 23 1 0 -9.469864 -2.596395 -2.199614 24 1 0 7.103957 0.032936 -0.750061 25 1 0 -0.554176 0.555570 -0.975730 26 1 0 -1.352461 -1.467415 0.241292 27 6 0 2.202455 -3.570166 3.632656 28 6 0 1.488723 -1.394742 -0.071813 29 6 0 0.851337 -2.629885 1.549182 30 6 0 2.204924 -2.384901 1.773258 31 6 0 0.173362 -3.372481 2.542004 32 6 0 -7.442123 0.809298 -1.449177 33 6 0 -6.254777 0.923444 -0.839028 34 6 0 -6.203062 -1.400080 -0.350573 35 6 0 -7.399405 -1.621064 -0.942017 36 6 0 -7.934227 -3.000774 -0.839656 37 6 0 -8.139323 -0.513798 -1.674436 38 6 0 5.280005 0.648620 -0.567477 39 6 0 -2.494999 0.367966 -1.124944 40 6 0 4.441764 -0.643030 -0.742710 41 6 0 -3.122913 -0.797042 -0.337613 42 6 0 4.451048 1.412317 0.485524 43 6 0 -2.621964 1.498857 -0.095062 44 6 0 3.864397 -0.875090 0.660661 45 6 0 -4.281729 -0.076941 0.390420 46 6 0 3.513952 2.447965 -0.124463 47 6 0 -2.505957 2.891955 -0.694819 48 7 0 2.941832 -2.832074 2.793821 49 7 0 0.893257 -3.852779 3.576351 50 7 0 0.427580 -2.004846 0.386294 51 7 0 2.616099 -1.590286 0.706562 52 7 0 -5.562452 -0.183861 -0.332845 53 7 0 -1.155287 -3.619918 2.490841 54 7 0 -9.127905 -3.225522 -1.489431 55 8 0 6.498727 -3.392142 -2.524571 56 8 0 5.066770 -1.631447 -3.622632 57 8 0 1.092788 1.867223 2.566358 58 8 0 -0.885813 5.969871 0.905275 59 8 0 -7.383112 -3.901411 -0.205980 60 8 0 7.271076 -0.897630 -2.403832 61 8 0 0.664983 1.572017 0.045578 62 8 0 -0.020196 4.662954 -1.202580 63 8 0 3.669875 0.437484 1.191493 64 8 0 -3.907553 1.288447 0.505817 65 8 0 6.553727 0.396528 -0.025733 66 8 0 -1.186132 0.138488 -1.591597 67 8 0 -2.235684 -1.282613 0.647190 68 8 0 5.175578 -1.809158 -1.131024 69 8 0 2.666982 3.018106 0.905896 70 8 0 -2.034632 3.856128 0.291696 71 8 0 0.325185 3.853186 1.273310 72 15 0 6.119685 -1.838261 -2.421636 73 15 0 1.173913 2.480423 1.096149 74 15 0 -0.624530 4.580852 0.141941 75 1 0 7.331301 -3.586229 -2.061165 76 1 0 5.509077 -1.332603 -4.435367 77 1 0 1.480040 2.428763 3.259122 78 1 0 -0.580060 6.703923 0.346824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0735431 0.0314221 0.0262818 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7638.6682182350 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63822346 A.U. after 11 cycles Convg = 0.8371D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009190276 RMS 0.000874159 Step number 54 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.90D-01 RLast= 2.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.15398 0.00145 0.00281 0.00350 0.00632 Eigenvalues --- 0.00641 0.00675 0.00890 0.00947 0.01291 Eigenvalues --- 0.01404 0.01466 0.01716 0.01836 0.01909 Eigenvalues --- 0.01982 0.02035 0.02156 0.02190 0.02229 Eigenvalues --- 0.02257 0.02294 0.02327 0.02357 0.02441 Eigenvalues --- 0.02457 0.02534 0.02586 0.02613 0.02723 Eigenvalues --- 0.02863 0.02902 0.02945 0.03067 0.03223 Eigenvalues --- 0.03319 0.03470 0.03721 0.03851 0.03903 Eigenvalues --- 0.04046 0.04087 0.04355 0.04476 0.04735 Eigenvalues --- 0.04843 0.04984 0.05014 0.05086 0.05106 Eigenvalues --- 0.05146 0.05256 0.05418 0.05488 0.05504 Eigenvalues --- 0.05547 0.05590 0.05652 0.05673 0.05748 Eigenvalues --- 0.05781 0.05941 0.06020 0.06306 0.06346 Eigenvalues --- 0.06594 0.06828 0.07130 0.07173 0.07627 Eigenvalues --- 0.07815 0.08027 0.08173 0.08487 0.08583 Eigenvalues --- 0.09924 0.10119 0.10478 0.11060 0.11130 Eigenvalues --- 0.11944 0.12109 0.12454 0.13318 0.13749 Eigenvalues --- 0.14254 0.14365 0.14538 0.14701 0.15270 Eigenvalues --- 0.15358 0.15436 0.15784 0.15928 0.15948 Eigenvalues --- 0.15981 0.15990 0.15999 0.16000 0.16002 Eigenvalues --- 0.16011 0.16021 0.16060 0.16069 0.16127 Eigenvalues --- 0.16485 0.16593 0.16809 0.16938 0.17870 Eigenvalues --- 0.18345 0.18751 0.19060 0.19294 0.19801 Eigenvalues --- 0.20069 0.20246 0.20639 0.21349 0.21507 Eigenvalues --- 0.21860 0.21933 0.22006 0.22658 0.22914 Eigenvalues --- 0.23252 0.23380 0.23502 0.23580 0.23970 Eigenvalues --- 0.24577 0.24881 0.24920 0.24972 0.25002 Eigenvalues --- 0.25095 0.25149 0.25334 0.25488 0.25597 Eigenvalues --- 0.25915 0.26715 0.27469 0.27926 0.28206 Eigenvalues --- 0.28298 0.29151 0.29864 0.33707 0.33888 Eigenvalues --- 0.33934 0.34076 0.34110 0.34144 0.34233 Eigenvalues --- 0.34277 0.34315 0.34339 0.34353 0.34389 Eigenvalues --- 0.34483 0.34489 0.34569 0.34762 0.36821 Eigenvalues --- 0.37003 0.37613 0.38476 0.39067 0.39654 Eigenvalues --- 0.39875 0.40358 0.40752 0.41615 0.42631 Eigenvalues --- 0.43402 0.44040 0.44433 0.44981 0.46685 Eigenvalues --- 0.48400 0.48558 0.48973 0.49698 0.50097 Eigenvalues --- 0.50496 0.50622 0.51043 0.51349 0.51906 Eigenvalues --- 0.52009 0.53087 0.53318 0.53538 0.54736 Eigenvalues --- 0.55407 0.55953 0.56169 0.56879 0.57550 Eigenvalues --- 0.58679 0.60861 0.61113 0.61263 0.61941 Eigenvalues --- 0.63007 0.64438 0.65241 0.71330 0.76672 Eigenvalues --- 0.76810 0.76847 0.78027 0.83757 0.91334 Eigenvalues --- 0.92984 0.94283 0.94721 0.96253 0.99136 Eigenvalues --- 0.99387 0.99573 1.00111 1.00859 1.01114 Eigenvalues --- 1.51458 4.50940 12.602951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.153984 Eigenvector: 1 R1 0.00568 R2 -0.00046 R3 0.00739 R4 0.00844 R5 0.00071 R6 -0.00175 R7 0.00041 R8 -0.00683 R9 0.00798 R10 -0.00197 R11 -0.00869 R12 0.00329 R13 -0.00491 R14 -0.00150 R15 -0.00365 R16 -0.00147 R17 0.00151 R18 0.00076 R19 0.00061 R20 0.00600 R21 0.00876 R22 0.00931 R23 0.01026 R24 -0.00184 R25 0.00367 R26 0.01448 R27 -0.00242 R28 -0.00259 R29 -0.00169 R30 0.00003 R31 0.00229 R32 0.00870 R33 0.01177 R34 -0.00425 R35 0.00816 R36 0.00121 R37 0.00680 R38 -0.00182 R39 0.00037 R40 0.00197 R41 0.00576 R42 0.00491 R43 -0.00031 R44 -0.00028 R45 0.01549 R46 -0.00066 R47 -0.00546 R48 -0.00028 R49 0.00115 R50 0.01175 R51 0.00334 R52 0.03602 R53 -0.01112 R54 0.00896 R55 0.00342 R56 -0.01617 R57 0.02932 R58 0.00270 R59 0.02345 R60 0.01405 R61 0.00494 R62 -0.00224 R63 0.01743 R64 -0.00746 R65 0.00370 R66 -0.01419 R67 0.00285 R68 0.00328 R69 -0.00423 R70 0.00643 R71 -0.00211 R72 0.00313 R73 0.00325 R74 0.00515 R75 0.00426 R76 0.00375 R77 0.00267 R78 -0.00246 R79 -0.00269 R80 0.00878 R81 0.00412 R82 -0.01837 A1 -0.00024 A2 0.00132 A3 -0.00047 A4 0.01096 A5 -0.01562 A6 0.00626 A7 -0.00729 A8 -0.00468 A9 0.01527 A10 0.00931 A11 0.00424 A12 -0.01344 A13 -0.00199 A14 0.01552 A15 -0.01361 A16 -0.00209 A17 -0.00386 A18 0.00597 A19 0.00186 A20 -0.00793 A21 0.00630 A22 -0.01575 A23 0.01108 A24 0.00451 A25 -0.00633 A26 0.00403 A27 0.00238 A28 -0.00789 A29 0.00838 A30 -0.00038 A31 -0.00253 A32 0.00430 A33 0.00221 A34 -0.00146 A35 0.00521 A36 -0.00733 A37 0.00721 A38 0.01272 A39 -0.00648 A40 0.00077 A41 -0.02215 A42 0.00899 A43 -0.00840 A44 -0.01565 A45 0.03925 A46 0.01307 A47 -0.00263 A48 -0.02912 A49 -0.02057 A50 -0.01734 A51 -0.00899 A52 0.01254 A53 0.03782 A54 -0.00398 A55 -0.00051 A56 0.00536 A57 -0.00124 A58 0.03140 A59 -0.03489 A60 0.00251 A61 -0.00298 A62 -0.02219 A63 0.01049 A64 0.00724 A65 0.00273 A66 0.00585 A67 0.03319 A68 0.00909 A69 -0.00098 A70 -0.01674 A71 -0.00602 A72 -0.01761 A73 0.00908 A74 -0.00080 A75 -0.02763 A76 -0.04325 A77 0.00041 A78 0.06212 A79 0.02221 A80 -0.00453 A81 -0.00918 A82 0.02427 A83 -0.01844 A84 -0.01516 A85 -0.00263 A86 -0.00055 A87 -0.03953 A88 0.01519 A89 0.01668 A90 0.00840 A91 -0.00072 A92 -0.01151 A93 0.03987 A94 0.04509 A95 -0.01285 A96 -0.06032 A97 -0.00233 A98 0.00507 A99 -0.00117 A100 -0.00509 A101 0.01165 A102 -0.00482 A103 -0.01129 A104 -0.01686 A105 0.02917 A106 -0.00046 A107 -0.00214 A108 0.01760 A109 -0.01270 A110 -0.01341 A111 -0.01381 A112 -0.00512 A113 -0.00164 A114 -0.00011 A115 0.00857 A116 0.00061 A117 0.03437 A118 -0.02829 A119 0.00477 A120 -0.05031 A121 0.00533 A122 0.08588 A123 0.00934 A124 -0.10298 A125 -0.01586 A126 0.00476 A127 0.00983 A128 0.01066 A129 -0.00534 A130 -0.00598 A131 0.01424 A132 -0.00324 A133 0.00350 A134 -0.00064 A135 -0.03355 A136 0.02148 A137 -0.00153 A138 0.04296 A139 0.02379 A140 -0.01033 A141 0.02956 A142 -0.08557 D1 -0.02303 D2 0.03752 D3 0.02576 D4 -0.03454 D5 -0.02947 D6 0.04327 D7 0.05335 D8 0.04741 D9 -0.01832 D10 -0.02425 D11 -0.02317 D12 -0.00844 D13 0.02720 D14 0.04192 D15 0.02688 D16 0.05106 D17 -0.03625 D18 -0.01207 D19 -0.05237 D20 0.00788 D21 -0.00677 D22 -0.02487 D23 -0.01507 D24 -0.00634 D25 -0.00001 D26 0.00872 D27 -0.00161 D28 -0.02486 D29 -0.03051 D30 0.00224 D31 -0.00608 D32 0.02668 D33 0.00000 D34 0.00890 D35 -0.00546 D36 0.00343 D37 -0.01632 D38 -0.01774 D39 -0.01710 D40 -0.01084 D41 -0.01226 D42 -0.01162 D43 0.01479 D44 0.00470 D45 0.00643 D46 -0.00366 D47 -0.01609 D48 -0.02836 D49 0.00861 D50 -0.00365 D51 0.01801 D52 0.02338 D53 -0.00639 D54 -0.00102 D55 -0.00506 D56 -0.01140 D57 0.00733 D58 0.00099 D59 0.00985 D60 0.00844 D61 0.01183 D62 -0.00315 D63 -0.00457 D64 -0.00118 D65 -0.04059 D66 0.05671 D67 -0.03435 D68 0.06296 D69 -0.01678 D70 0.00605 D71 -0.01715 D72 0.00156 D73 0.02439 D74 0.00119 D75 0.00308 D76 0.02591 D77 0.00271 D78 -0.00042 D79 -0.02613 D80 -0.01270 D81 -0.01495 D82 -0.04067 D83 -0.02724 D84 0.00601 D85 -0.01971 D86 -0.00628 D87 0.04605 D88 0.03344 D89 0.02811 D90 -0.01818 D91 -0.04279 D92 -0.04814 D93 -0.03269 D94 -0.05730 D95 -0.06265 D96 -0.06087 D97 -0.08548 D98 -0.09083 D99 0.06218 D100 0.08687 D101 0.05143 D102 0.07106 D103 0.09575 D104 0.06031 D105 0.08094 D106 0.10563 D107 0.07019 D108 0.20171 D109 0.21847 D110 0.21217 D111 0.03740 D112 0.06262 D113 0.00965 D114 0.01231 D115 0.03752 D116 -0.01545 D117 0.06131 D118 0.08652 D119 0.03355 D120 0.01998 D121 0.02696 D122 -0.00859 D123 0.04595 D124 0.01997 D125 0.03648 D126 0.06604 D127 0.04005 D128 0.05657 D129 0.04232 D130 0.01634 D131 0.03285 D132 -0.05204 D133 -0.02288 D134 -0.04438 D135 -0.09513 D136 -0.08840 D137 -0.05146 D138 -0.08005 D139 -0.07332 D140 -0.03637 D141 -0.09197 D142 -0.08524 D143 -0.04829 D144 0.01292 D145 0.01633 D146 0.03012 D147 -0.11921 D148 -0.14041 D149 -0.11431 D150 -0.15725 D151 -0.17845 D152 -0.15235 D153 -0.12570 D154 -0.14690 D155 -0.12080 D156 -0.05046 D157 -0.01580 D158 -0.04994 D159 0.08479 D160 0.07721 D161 0.06669 D162 0.05911 D163 0.08418 D164 0.07660 D165 -0.00171 D166 0.00116 D167 0.01840 D168 -0.05557 D169 -0.06212 D170 -0.01478 D171 -0.02133 D172 -0.03269 D173 -0.03925 D174 -0.01635 D175 -0.02742 D176 -0.03660 D177 0.10733 D178 0.12333 D179 0.08810 D180 0.11581 D181 0.13013 D182 0.13866 D183 -0.01081 D184 -0.01533 D185 -0.01809 D186 0.00782 D187 0.00860 D188 0.00362 D189 0.02711 D190 0.01993 D191 -0.00374 D192 0.09318 D193 0.07177 D194 0.14549 D195 -0.12515 D196 -0.14068 D197 -0.13494 D198 -0.08417 D199 -0.10017 D200 -0.07331 D201 -0.18238 D202 -0.21028 D203 -0.16696 D204 -0.08485 D205 -0.08305 D206 -0.08885 D207 0.02669 D208 0.05529 D209 -0.00679 Cosine: 0.268 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.74742 0.09562 0.35480 -0.26850 -0.02492 DIIS coeff's: 0.14685 -0.05127 Cosine: 0.701 > 0.560 Length: 1.226 GDIIS step was calculated using 7 of the last 54 vectors. Iteration 1 RMS(Cart)= 0.05096403 RMS(Int)= 0.00033792 Iteration 2 RMS(Cart)= 0.00183253 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05619 0.00002 0.00000 0.00012 0.00013 2.05632 R2 2.03950 -0.00039 -0.00007 -0.00020 -0.00027 2.03923 R3 2.05219 0.00005 0.00001 -0.00001 0.00000 2.05219 R4 2.04132 0.00030 0.00017 0.00016 0.00033 2.04165 R5 2.05228 -0.00016 -0.00031 0.00020 -0.00011 2.05218 R6 2.08452 0.00009 -0.00006 0.00014 0.00008 2.08460 R7 2.09375 0.00003 0.00004 0.00014 0.00018 2.09393 R8 2.07863 0.00011 -0.00014 0.00059 0.00045 2.07908 R9 2.07745 0.00007 -0.00028 0.00124 0.00096 2.07841 R10 2.06878 0.00004 -0.00004 -0.00014 -0.00017 2.06861 R11 2.07512 -0.00017 -0.00016 -0.00072 -0.00088 2.07424 R12 2.06911 -0.00013 0.00012 -0.00032 -0.00020 2.06891 R13 2.07115 0.00004 -0.00005 -0.00007 -0.00013 2.07102 R14 2.06746 -0.00011 0.00009 -0.00029 -0.00020 2.06726 R15 2.07348 -0.00007 -0.00001 0.00004 0.00003 2.07351 R16 2.06672 -0.00031 -0.00009 -0.00030 -0.00039 2.06632 R17 2.06454 0.00035 0.00019 0.00023 0.00042 2.06496 R18 2.06379 0.00013 0.00004 0.00019 0.00023 2.06402 R19 2.06537 0.00009 -0.00006 0.00007 0.00001 2.06538 R20 1.90891 0.00014 0.00012 -0.00012 0.00000 1.90892 R21 1.92132 -0.00033 -0.00037 0.00088 0.00052 1.92184 R22 1.90897 0.00021 0.00031 -0.00017 0.00014 1.90911 R23 1.90581 0.00033 0.00039 -0.00018 0.00021 1.90602 R24 1.85116 0.00027 0.00020 0.00079 0.00099 1.85215 R25 1.84441 0.00025 0.00013 0.00020 0.00033 1.84474 R26 1.86977 0.00015 0.00023 0.00114 0.00137 1.87114 R27 2.53188 -0.00011 -0.00000 -0.00035 -0.00035 2.53153 R28 2.53325 0.00050 0.00027 -0.00027 0.00001 2.53326 R29 2.46978 -0.00145 -0.00037 -0.00057 -0.00093 2.46885 R30 2.61513 -0.00047 -0.00007 0.00006 -0.00000 2.61512 R31 2.63373 0.00020 -0.00008 0.00031 0.00022 2.63395 R32 2.67033 -0.00115 -0.00075 0.00093 0.00018 2.67051 R33 2.62022 -0.00040 -0.00032 0.00027 -0.00005 2.62017 R34 2.52443 -0.00019 -0.00022 0.00040 0.00018 2.52461 R35 2.63094 0.00041 0.00011 0.00084 0.00094 2.63188 R36 2.54855 -0.00002 -0.00035 0.00111 0.00076 2.54931 R37 2.55578 0.00090 0.00077 -0.00087 -0.00010 2.55568 R38 2.53188 0.00006 -0.00014 0.00022 0.00008 2.53196 R39 2.85806 0.00006 -0.00017 0.00035 0.00019 2.85825 R40 2.64674 -0.00041 0.00036 -0.00107 -0.00073 2.64601 R41 2.55629 0.00029 0.00012 0.00013 0.00025 2.55654 R42 2.59786 -0.00021 0.00055 -0.00068 -0.00016 2.59771 R43 2.80299 -0.00027 -0.00054 0.00100 0.00046 2.80345 R44 2.87211 0.00006 -0.00012 0.00027 0.00017 2.87227 R45 2.60315 0.00115 0.00131 -0.00083 0.00047 2.60362 R46 2.32707 0.00017 -0.00002 -0.00018 -0.00021 2.32686 R47 2.92860 0.00129 0.00105 0.00233 0.00337 2.93197 R48 2.91485 -0.00034 0.00029 -0.00028 0.00007 2.91492 R49 2.65868 -0.00131 0.00012 -0.00282 -0.00270 2.65598 R50 2.91006 0.00173 0.00141 -0.00093 0.00047 2.91053 R51 2.90040 -0.00022 0.00046 0.00049 0.00099 2.90139 R52 2.66147 -0.00048 0.00029 -0.00154 -0.00125 2.66022 R53 2.90100 -0.00038 -0.00042 0.00042 -0.00006 2.90094 R54 2.70510 0.00208 0.00065 0.00226 0.00290 2.70800 R55 2.92232 -0.00005 -0.00026 0.00182 0.00153 2.92385 R56 2.66766 0.00056 -0.00046 0.00425 0.00378 2.67144 R57 2.88008 0.00118 0.00030 0.00002 0.00031 2.88039 R58 2.71156 -0.00021 -0.00041 -0.00023 -0.00060 2.71096 R59 2.87455 -0.00034 0.00105 -0.00277 -0.00172 2.87283 R60 2.71099 0.00067 0.00032 0.00019 0.00053 2.71153 R61 2.72006 0.00040 0.00018 0.00049 0.00067 2.72073 R62 2.70070 -0.00004 -0.00078 0.00062 -0.00020 2.70050 R63 2.78682 -0.00046 0.00064 -0.00429 -0.00365 2.78317 R64 2.68422 0.00054 0.00087 -0.00020 0.00065 2.68487 R65 2.74112 0.00030 -0.00088 0.00262 0.00174 2.74286 R66 2.75472 -0.00024 0.00022 0.00020 0.00042 2.75513 R67 3.02876 -0.00064 -0.00023 -0.00011 -0.00033 3.02843 R68 1.83760 -0.00014 -0.00014 0.00002 -0.00012 1.83748 R69 3.04345 -0.00216 -0.00114 0.00013 -0.00101 3.04244 R70 1.83749 -0.00000 -0.00010 0.00007 -0.00002 1.83747 R71 3.01416 0.00007 -0.00030 0.00137 0.00107 3.01523 R72 1.83723 -0.00027 -0.00010 -0.00024 -0.00034 1.83689 R73 3.03554 -0.00096 0.00023 -0.00164 -0.00141 3.03413 R74 1.83623 0.00003 -0.00010 0.00011 0.00001 1.83625 R75 2.80979 0.00095 0.00012 0.00096 0.00108 2.81087 R76 2.79521 0.00067 -0.00079 0.00193 0.00114 2.79635 R77 2.78995 0.00001 0.00026 -0.00080 -0.00054 2.78941 R78 3.02230 0.00087 0.00034 -0.00204 -0.00170 3.02060 R79 3.02034 0.00323 -0.00031 0.00420 0.00390 3.02424 R80 3.00938 0.00006 -0.00000 0.00070 0.00069 3.01007 R81 3.06823 0.00008 0.00204 -0.00620 -0.00416 3.06407 R82 3.11172 -0.00083 -0.00168 0.00405 0.00238 3.11409 A1 2.02026 -0.00006 0.00002 -0.00039 -0.00037 2.01989 A2 2.01207 -0.00004 -0.00015 0.00029 0.00014 2.01220 A3 2.25080 0.00011 0.00011 0.00012 0.00023 2.25103 A4 2.16692 -0.00009 -0.00052 0.00007 -0.00047 2.16645 A5 2.13552 -0.00024 0.00025 0.00021 0.00045 2.13597 A6 1.98049 0.00033 0.00029 -0.00023 0.00005 1.98054 A7 2.03240 0.00047 0.00030 0.00033 0.00062 2.03303 A8 1.93095 0.00048 0.00061 -0.00069 -0.00007 1.93088 A9 2.31790 -0.00095 -0.00078 0.00008 -0.00069 2.31721 A10 2.21397 -0.00010 -0.00020 0.00035 0.00017 2.21414 A11 1.83794 -0.00099 -0.00052 0.00011 -0.00040 1.83754 A12 2.23125 0.00110 0.00070 -0.00051 0.00023 2.23147 A13 2.05999 -0.00010 0.00028 -0.00153 -0.00127 2.05872 A14 2.14231 -0.00103 -0.00081 0.00067 -0.00014 2.14217 A15 2.08089 0.00113 0.00054 0.00084 0.00138 2.08227 A16 2.06319 0.00001 0.00003 -0.00011 -0.00007 2.06312 A17 2.06577 0.00001 -0.00003 0.00000 -0.00002 2.06575 A18 2.15422 -0.00002 0.00000 0.00010 0.00009 2.15431 A19 2.14529 0.00021 0.00024 0.00020 0.00047 2.14576 A20 2.00184 -0.00009 -0.00031 -0.00023 -0.00050 2.00135 A21 2.13564 -0.00011 0.00013 -0.00010 -0.00002 2.13562 A22 2.07412 0.00040 -0.00020 0.00218 0.00201 2.07613 A23 2.04110 -0.00024 0.00015 -0.00166 -0.00149 2.03961 A24 2.16794 -0.00016 0.00005 -0.00053 -0.00054 2.16739 A25 2.02714 -0.00013 0.00000 -0.00065 -0.00064 2.02649 A26 2.12027 -0.00011 -0.00008 0.00047 0.00038 2.12065 A27 2.13576 0.00024 0.00008 0.00016 0.00025 2.13601 A28 2.01712 -0.00019 -0.00008 -0.00080 -0.00087 2.01625 A29 2.15850 0.00027 0.00032 0.00033 0.00065 2.15915 A30 2.10739 -0.00008 -0.00028 0.00042 0.00014 2.10754 A31 1.83061 -0.00003 -0.00004 -0.00052 -0.00056 1.83005 A32 1.91839 0.00002 0.00023 0.00053 0.00075 1.91915 A33 1.92980 -0.00003 -0.00027 -0.00000 -0.00027 1.92953 A34 1.92314 0.00001 -0.00014 -0.00004 -0.00019 1.92295 A35 1.94137 -0.00003 0.00029 -0.00042 -0.00014 1.94123 A36 1.91893 0.00005 -0.00007 0.00042 0.00037 1.91930 A37 1.93383 -0.00027 -0.00013 0.00022 0.00002 1.93385 A38 1.95399 0.00023 -0.00057 -0.00055 -0.00117 1.95282 A39 1.94458 0.00005 -0.00076 0.00142 0.00069 1.94527 A40 1.77130 -0.00004 0.00198 -0.00467 -0.00250 1.76880 A41 1.96479 0.00058 0.00038 0.00167 0.00200 1.96680 A42 1.88851 -0.00055 -0.00070 0.00144 0.00068 1.88919 A43 1.89202 -0.00027 0.00001 -0.00116 -0.00115 1.89087 A44 1.91498 0.00004 -0.00091 -0.00602 -0.00692 1.90806 A45 1.88585 0.00009 -0.00119 0.00148 0.00029 1.88614 A46 1.75242 -0.00001 0.00214 0.00028 0.00240 1.75482 A47 2.00984 0.00083 0.00042 -0.00036 0.00003 2.00988 A48 2.00343 -0.00069 -0.00035 0.00505 0.00473 2.00816 A49 1.92002 -0.00004 -0.00040 -0.00019 -0.00060 1.91942 A50 1.93791 -0.00010 -0.00123 0.00364 0.00239 1.94030 A51 1.89376 -0.00047 -0.00030 -0.00077 -0.00105 1.89271 A52 1.79882 -0.00054 0.00020 -0.00222 -0.00194 1.79688 A53 2.01791 0.00115 0.00191 -0.00097 0.00090 2.01881 A54 1.89403 -0.00000 -0.00027 0.00079 0.00049 1.89452 A55 1.96425 -0.00011 -0.00124 0.00214 0.00091 1.96516 A56 1.95379 0.00016 -0.00005 -0.00048 -0.00051 1.95328 A57 1.95203 -0.00007 -0.00010 -0.00217 -0.00229 1.94974 A58 1.76600 -0.00007 0.00039 0.00350 0.00382 1.76982 A59 1.93974 0.00071 0.00103 -0.00237 -0.00133 1.93841 A60 1.87833 -0.00064 0.00009 -0.00021 -0.00010 1.87823 A61 1.89952 -0.00095 -0.00039 0.00007 -0.00037 1.89915 A62 1.92235 -0.00002 -0.00240 0.00338 0.00102 1.92338 A63 1.89666 0.00082 0.00051 0.00013 0.00060 1.89726 A64 1.97540 0.00183 0.00259 -0.00317 -0.00064 1.97476 A65 1.86720 0.00052 0.00076 0.00209 0.00302 1.87023 A66 1.90057 -0.00220 -0.00102 -0.00245 -0.00354 1.89704 A67 1.89461 -0.00056 0.00081 0.00636 0.00717 1.90178 A68 1.90970 0.00023 -0.00022 0.00199 0.00178 1.91148 A69 1.90161 0.00033 0.00058 -0.00022 0.00037 1.90198 A70 1.98660 0.00079 -0.00019 -0.00490 -0.00511 1.98149 A71 1.82050 0.00019 -0.00005 -0.00160 -0.00169 1.81881 A72 1.94745 -0.00099 -0.00082 -0.00146 -0.00230 1.94514 A73 1.92390 0.00073 0.00050 -0.00022 0.00028 1.92418 A74 1.86781 0.00081 0.00020 -0.00073 -0.00052 1.86729 A75 1.92757 -0.00040 0.00072 0.00073 0.00145 1.92902 A76 2.01577 -0.00244 -0.00135 0.00239 0.00102 2.01678 A77 1.82545 0.00081 0.00032 -0.00090 -0.00053 1.82492 A78 1.90335 0.00050 -0.00033 -0.00126 -0.00162 1.90173 A79 1.91122 0.00009 0.00142 -0.00230 -0.00086 1.91035 A80 1.89597 -0.00000 0.00130 -0.00437 -0.00308 1.89289 A81 1.90951 -0.00009 -0.00029 -0.00254 -0.00280 1.90671 A82 1.96722 0.00023 -0.00134 0.00600 0.00469 1.97191 A83 1.86342 0.00011 0.00120 0.00021 0.00133 1.86475 A84 1.91592 -0.00035 -0.00233 0.00289 0.00058 1.91649 A85 1.90504 -0.00018 0.00053 0.00258 0.00310 1.90815 A86 1.93142 0.00162 0.00005 0.00209 0.00213 1.93355 A87 1.85351 -0.00057 0.00065 -0.00221 -0.00155 1.85196 A88 1.94802 -0.00018 -0.00003 0.00117 0.00112 1.94915 A89 1.90361 0.00159 0.00103 -0.00423 -0.00321 1.90041 A90 1.91964 -0.00227 -0.00216 0.00036 -0.00180 1.91784 A91 1.91402 -0.00022 0.00021 -0.00206 -0.00185 1.91217 A92 1.92429 -0.00008 -0.00026 0.00174 0.00148 1.92577 A93 1.84959 0.00101 0.00098 -0.00247 -0.00149 1.84810 A94 1.92743 0.00088 0.00044 -0.00307 -0.00263 1.92480 A95 1.90396 0.00020 -0.00022 0.00309 0.00288 1.90683 A96 1.94290 -0.00178 -0.00112 0.00278 0.00166 1.94456 A97 1.93724 -0.00023 -0.00002 -0.00043 -0.00047 1.93677 A98 2.06968 -0.00013 -0.00034 0.00105 0.00070 2.07039 A99 1.82996 -0.00007 -0.00042 0.00084 0.00043 1.83039 A100 1.84523 0.00025 0.00005 -0.00012 -0.00006 1.84517 A101 2.23745 -0.00318 -0.00268 0.00100 -0.00167 2.23578 A102 2.17019 0.00288 0.00126 -0.00260 -0.00130 2.16890 A103 2.05379 0.00036 -0.00076 0.00203 0.00137 2.05516 A104 2.15222 0.00033 -0.00324 0.00575 0.00272 2.15494 A105 2.06594 -0.00067 0.00008 -0.00028 0.00002 2.06596 A106 2.06269 0.00006 -0.00159 0.00298 0.00142 2.06411 A107 2.03560 0.00009 -0.00006 -0.00166 -0.00169 2.03392 A108 2.08441 -0.00032 -0.00186 0.00506 0.00323 2.08764 A109 2.04712 -0.00003 -0.00278 0.00475 0.00229 2.04941 A110 2.02190 -0.00004 -0.00276 0.00479 0.00231 2.02421 A111 2.12258 -0.00006 -0.00293 0.00444 0.00179 2.12437 A112 1.94484 0.00013 0.00071 -0.00129 -0.00058 1.94426 A113 1.94484 0.00035 0.00067 -0.00065 0.00001 1.94485 A114 1.99818 -0.00012 -0.00069 0.00033 -0.00036 1.99782 A115 1.90598 0.00022 0.00040 -0.00010 0.00030 1.90629 A116 1.94670 -0.00053 -0.00033 -0.00301 -0.00305 1.94365 A117 1.92093 0.00004 0.00045 -0.00020 0.00016 1.92109 A118 1.86534 -0.00065 0.00012 -0.00359 -0.00347 1.86187 A119 1.89972 -0.00057 -0.00089 0.00372 0.00282 1.90254 A120 1.91675 0.00031 -0.00192 0.00148 -0.00044 1.91630 A121 2.13689 0.00133 0.00078 -0.00045 0.00033 2.13722 A122 2.09184 0.00919 0.00417 0.00170 0.00587 2.09771 A123 2.12194 0.00072 0.00220 -0.00634 -0.00414 2.11780 A124 2.21448 -0.00560 -0.00492 0.01063 0.00571 2.22019 A125 1.80413 0.00017 -0.00069 0.00179 0.00110 1.80523 A126 2.01636 -0.00037 0.00047 -0.00209 -0.00162 2.01474 A127 1.78143 -0.00004 0.00051 0.00003 0.00054 1.78196 A128 2.01967 -0.00017 0.00004 -0.00067 -0.00063 2.01904 A129 1.78596 -0.00044 0.00005 -0.00001 0.00004 1.78599 A130 2.02188 0.00080 -0.00040 0.00126 0.00086 2.02275 A131 1.98348 -0.00038 0.00294 -0.00798 -0.00505 1.97843 A132 1.86143 -0.00050 -0.00359 0.01013 0.00654 1.86798 A133 1.76999 0.00096 0.00055 0.00150 0.00205 1.77205 A134 2.03027 0.00135 0.00004 0.00124 0.00128 2.03154 A135 2.00081 0.00013 -0.00205 0.00614 0.00409 2.00491 A136 1.78941 -0.00174 0.00197 -0.01079 -0.00883 1.78058 A137 2.03897 0.00023 -0.00180 0.00445 0.00265 2.04162 A138 1.77706 -0.00032 0.00484 -0.00878 -0.00395 1.77311 A139 1.72080 0.00162 -0.00156 0.00347 0.00190 1.72269 A140 2.06394 0.00073 -0.00137 0.00127 -0.00010 2.06384 A141 1.99786 -0.00078 0.00207 -0.00473 -0.00265 1.99520 A142 1.81830 -0.00144 -0.00207 0.00451 0.00243 1.82073 D1 3.12144 0.00014 0.00135 -0.00213 -0.00077 3.12067 D2 -0.03325 -0.00008 -0.00028 -0.00028 -0.00056 -0.03381 D3 -3.13328 -0.00014 -0.00182 0.00361 0.00179 -3.13149 D4 0.02136 0.00007 -0.00020 0.00177 0.00158 0.02294 D5 -3.09990 -0.00032 0.00091 -0.00161 -0.00068 -3.10059 D6 0.01745 0.00007 0.00036 0.00058 0.00094 0.01840 D7 3.09682 0.00057 0.00253 -0.00326 -0.00075 3.09608 D8 0.21184 0.00020 0.00727 0.00430 0.01160 0.22344 D9 -0.02103 0.00018 0.00308 -0.00541 -0.00233 -0.02336 D10 -2.90601 -0.00018 0.00782 0.00215 0.01002 -2.89599 D11 0.06073 -0.00017 -0.00235 0.00298 0.00062 0.06136 D12 -3.08873 0.00037 0.00348 -0.00362 -0.00014 -3.08887 D13 -3.13892 -0.00012 -0.00022 -0.00123 -0.00146 -3.14037 D14 -0.00519 0.00042 0.00561 -0.00783 -0.00222 -0.00741 D15 -0.06933 0.00013 0.00162 -0.00115 0.00047 -0.06886 D16 3.07613 0.00018 0.00080 0.00433 0.00513 3.08126 D17 -3.13684 -0.00001 -0.00116 0.00424 0.00308 -3.13376 D18 0.00862 0.00003 -0.00198 0.00973 0.00774 0.01636 D19 -0.00716 -0.00031 -0.00376 0.00461 0.00084 -0.00631 D20 3.06357 -0.00016 -0.00111 -0.00052 -0.00163 3.06194 D21 -0.01094 0.00015 0.00163 -0.00218 -0.00056 -0.01149 D22 3.14027 -0.00050 -0.00551 0.00587 0.00037 3.14064 D23 0.01480 -0.00036 -0.00508 0.00771 0.00262 0.01743 D24 2.91241 -0.00113 -0.01044 0.00118 -0.00920 2.90320 D25 -3.13476 0.00017 0.00084 0.00103 0.00185 -3.13291 D26 -0.23716 -0.00059 -0.00451 -0.00550 -0.00997 -0.24713 D27 0.03400 -0.00010 -0.00052 -0.00089 -0.00141 0.03258 D28 -3.11133 -0.00014 0.00026 -0.00617 -0.00591 -3.11724 D29 -2.99267 0.00034 0.00827 -0.01998 -0.01170 -3.00437 D30 -0.32564 -0.00002 0.00043 -0.00517 -0.00475 -0.33039 D31 0.15284 0.00039 0.00744 -0.01443 -0.00697 0.14587 D32 2.81987 0.00002 -0.00040 0.00038 -0.00003 2.81985 D33 0.00742 -0.00000 -0.00049 0.00109 0.00061 0.00803 D34 3.11647 0.00007 0.00291 -0.00396 -0.00105 3.11542 D35 -3.12851 -0.00002 -0.00187 0.00292 0.00107 -3.12744 D36 -0.01946 0.00004 0.00154 -0.00213 -0.00059 -0.02005 D37 -0.86684 -0.00008 -0.00011 -0.00517 -0.00527 -0.87211 D38 1.14220 -0.00010 -0.00010 -0.00552 -0.00562 1.13658 D39 -2.99509 -0.00009 0.00012 -0.00579 -0.00567 -3.00076 D40 2.26908 -0.00006 0.00127 -0.00700 -0.00573 2.26335 D41 -2.00507 -0.00007 0.00127 -0.00735 -0.00608 -2.01115 D42 0.14083 -0.00006 0.00150 -0.00762 -0.00613 0.13470 D43 2.99315 0.00006 -0.00159 0.00857 0.00696 3.00012 D44 0.01494 -0.00002 0.01932 -0.04548 -0.02611 -0.01117 D45 -0.11838 -0.00001 -0.00474 0.01322 0.00848 -0.10989 D46 -3.09659 -0.00008 0.01617 -0.04082 -0.02459 -3.12117 D47 0.00313 -0.00006 -0.00104 -0.00101 -0.00203 0.00110 D48 -3.13160 -0.00006 -0.00225 0.00162 -0.00060 -3.13220 D49 -3.13008 0.00004 -0.00074 0.00137 0.00064 -3.12943 D50 0.01837 0.00003 -0.00195 0.00401 0.00208 0.02045 D51 -3.01433 0.00005 0.00529 -0.01195 -0.00669 -3.02102 D52 -0.02784 0.00022 -0.01510 0.03993 0.02491 -0.00293 D53 0.11903 -0.00003 0.00499 -0.01427 -0.00930 0.10973 D54 3.10552 0.00013 -0.01540 0.03760 0.02230 3.12781 D55 -3.09990 -0.00013 -0.00356 0.01028 0.00672 -3.09318 D56 0.06163 -0.00002 -0.00192 0.01274 0.01082 0.07245 D57 0.03477 -0.00013 -0.00233 0.00762 0.00528 0.04004 D58 -3.08688 -0.00002 -0.00070 0.01008 0.00937 -3.07751 D59 -2.26075 -0.00000 -0.00139 0.00578 0.00439 -2.25636 D60 1.99584 0.00007 -0.00135 0.00668 0.00533 2.00116 D61 -0.13930 0.00004 -0.00132 0.00673 0.00541 -0.13390 D62 0.88813 -0.00001 -0.00267 0.00859 0.00592 0.89404 D63 -1.13847 0.00007 -0.00264 0.00948 0.00686 -1.13161 D64 3.00958 0.00003 -0.00261 0.00953 0.00693 3.01651 D65 2.98683 -0.00003 -0.00434 0.01235 0.00795 2.99478 D66 0.30432 0.00029 0.01375 -0.02182 -0.00801 0.29631 D67 -0.17407 -0.00013 -0.00592 0.00996 0.00399 -0.17008 D68 -2.85658 0.00020 0.01218 -0.02420 -0.01197 -2.86855 D69 -0.59394 -0.00006 0.00653 -0.00537 0.00115 -0.59279 D70 -2.66156 0.00037 0.00803 -0.00830 -0.00030 -2.66186 D71 1.55825 0.00014 0.00723 -0.00728 -0.00007 1.55819 D72 1.48359 0.00006 0.00689 -0.00846 -0.00156 1.48203 D73 -0.58402 0.00050 0.00840 -0.01139 -0.00301 -0.58703 D74 -2.64740 0.00026 0.00760 -0.01037 -0.00278 -2.65018 D75 -2.78461 -0.00036 0.00736 -0.00869 -0.00131 -2.78593 D76 1.43095 0.00007 0.00886 -0.01162 -0.00276 1.42819 D77 -0.63242 -0.00016 0.00806 -0.01060 -0.00253 -0.63495 D78 -1.77373 0.00027 -0.01251 0.00833 -0.00414 -1.77787 D79 0.36972 0.00079 -0.01411 0.01056 -0.00353 0.36619 D80 2.46310 -0.00049 -0.01331 0.00702 -0.00629 2.45681 D81 2.44638 0.00051 -0.01321 0.01097 -0.00223 2.44415 D82 -1.69335 0.00103 -0.01482 0.01319 -0.00163 -1.69498 D83 0.40003 -0.00025 -0.01402 0.00965 -0.00438 0.39565 D84 0.37584 0.00010 -0.01432 0.01076 -0.00356 0.37228 D85 2.51929 0.00062 -0.01593 0.01299 -0.00295 2.51634 D86 -1.67052 -0.00066 -0.01513 0.00945 -0.00571 -1.67622 D87 -0.84303 -0.00005 -0.00617 -0.00151 -0.00768 -0.85071 D88 1.34179 0.00008 -0.00665 0.00118 -0.00555 1.33624 D89 -2.99829 0.00001 -0.00448 -0.00273 -0.00712 -3.00542 D90 0.75132 -0.00004 -0.00565 0.00104 -0.00461 0.74672 D91 -1.33676 -0.00014 -0.00524 -0.00145 -0.00669 -1.34345 D92 2.95616 0.00035 -0.00594 -0.00208 -0.00801 2.94815 D93 2.75851 -0.00009 -0.00568 -0.00595 -0.01164 2.74687 D94 0.67043 -0.00020 -0.00527 -0.00844 -0.01373 0.65671 D95 -1.31984 0.00030 -0.00597 -0.00907 -0.01504 -1.33488 D96 -1.36289 -0.00051 -0.00438 0.00025 -0.00414 -1.36703 D97 2.83222 -0.00061 -0.00397 -0.00224 -0.00623 2.82599 D98 0.84195 -0.00012 -0.00467 -0.00287 -0.00755 0.83440 D99 -2.95775 0.00036 0.00531 -0.00582 -0.00051 -2.95825 D100 -0.82654 0.00078 0.00549 -0.00192 0.00357 -0.82297 D101 1.29996 0.00015 0.00430 -0.00762 -0.00331 1.29665 D102 1.33565 0.00065 0.00461 -0.00247 0.00215 1.33780 D103 -2.81632 0.00107 0.00479 0.00143 0.00622 -2.81010 D104 -0.68982 0.00043 0.00360 -0.00427 -0.00065 -0.69048 D105 -0.83056 0.00001 0.00283 -0.00492 -0.00210 -0.83266 D106 1.30065 0.00043 0.00301 -0.00102 0.00197 1.30262 D107 -2.85604 -0.00021 0.00183 -0.00672 -0.00490 -2.86094 D108 2.44559 0.00008 0.00644 -0.02552 -0.01907 2.42652 D109 -1.72004 0.00036 0.00583 -0.02616 -0.02032 -1.74036 D110 0.30266 0.00044 0.00876 -0.02229 -0.01354 0.28912 D111 2.73163 -0.00018 -0.00023 0.01023 0.00998 2.74162 D112 0.61245 -0.00005 0.00009 0.00964 0.00972 0.62217 D113 -1.47947 0.00017 0.00105 0.01047 0.01153 -1.46794 D114 -1.49647 -0.00057 -0.00116 0.01046 0.00931 -1.48716 D115 2.66753 -0.00045 -0.00084 0.00987 0.00904 2.67658 D116 0.57561 -0.00023 0.00012 0.01070 0.01086 0.58647 D117 0.65170 0.00047 0.00104 0.00850 0.00953 0.66123 D118 -1.46748 0.00060 0.00136 0.00790 0.00926 -1.45821 D119 2.72378 0.00081 0.00232 0.00874 0.01108 2.73486 D120 1.21933 -0.00050 -0.00276 0.00416 0.00140 1.22074 D121 -0.94662 -0.00091 -0.00337 0.00574 0.00239 -0.94423 D122 -2.95639 -0.00091 -0.00458 0.00857 0.00396 -2.95243 D123 1.68006 0.00015 0.00579 0.01890 0.02471 1.70477 D124 -0.43254 -0.00006 0.00402 0.02208 0.02611 -0.40643 D125 -2.53752 0.00016 0.00690 0.01478 0.02168 -2.51584 D126 -2.50759 0.00006 0.00453 0.02322 0.02777 -2.47982 D127 1.66300 -0.00015 0.00275 0.02640 0.02916 1.69216 D128 -0.44198 0.00007 0.00563 0.01910 0.02473 -0.41725 D129 -0.47170 0.00058 0.00589 0.02208 0.02798 -0.44372 D130 -2.58430 0.00036 0.00412 0.02527 0.02938 -2.55492 D131 1.59390 0.00058 0.00700 0.01796 0.02495 1.61885 D132 1.32513 0.00018 0.00336 -0.00335 0.00002 1.32515 D133 -0.88643 -0.00018 0.00429 -0.00263 0.00163 -0.88480 D134 -2.80521 -0.00010 0.00330 -0.00550 -0.00216 -2.80738 D135 0.92277 0.00008 0.01519 -0.00552 0.00968 0.93245 D136 3.04809 0.00085 0.01588 0.00004 0.01593 3.06402 D137 -1.11974 0.00119 0.01566 -0.00428 0.01140 -1.10834 D138 -1.20797 0.00005 0.01567 -0.00587 0.00986 -1.19811 D139 0.91735 0.00082 0.01636 -0.00031 0.01611 0.93346 D140 3.03270 0.00116 0.01614 -0.00463 0.01158 3.04428 D141 3.00102 -0.00027 0.01378 -0.00485 0.00886 3.00987 D142 -1.15685 0.00051 0.01447 0.00071 0.01511 -1.14174 D143 0.95850 0.00085 0.01425 -0.00361 0.01058 0.96908 D144 -2.09429 0.00046 0.01508 -0.00517 0.00989 -2.08440 D145 -0.04605 0.00004 0.01530 -0.00390 0.01139 -0.03466 D146 2.09468 0.00129 0.01828 -0.00789 0.01037 2.10505 D147 -2.61761 0.00030 0.02849 -0.05044 -0.02194 -2.63956 D148 1.54762 0.00005 0.02812 -0.04699 -0.01887 1.52875 D149 -0.57007 0.00040 0.02885 -0.05068 -0.02183 -0.59190 D150 1.54271 0.00031 0.02775 -0.05674 -0.02898 1.51373 D151 -0.57524 0.00006 0.02737 -0.05328 -0.02591 -0.60115 D152 -2.69293 0.00041 0.02811 -0.05698 -0.02887 -2.72180 D153 -0.51188 0.00023 0.02856 -0.05032 -0.02177 -0.53364 D154 -2.62983 -0.00002 0.02818 -0.04687 -0.01869 -2.64852 D155 1.53567 0.00033 0.02892 -0.05056 -0.02165 1.51401 D156 -1.58644 0.00012 -0.00148 0.01113 0.00965 -1.57679 D157 0.43414 -0.00028 -0.00031 0.01752 0.01720 0.45134 D158 2.58628 0.00025 -0.00107 0.00972 0.00865 2.59492 D159 -2.94698 0.00039 -0.00546 -0.00827 -0.01374 -2.96071 D160 0.49500 0.00054 0.00045 0.00011 0.00057 0.49556 D161 -0.79786 0.00030 -0.00557 -0.00750 -0.01309 -0.81095 D162 2.64411 0.00046 0.00034 0.00089 0.00122 2.64533 D163 1.25089 0.00013 -0.00625 -0.00804 -0.01428 1.23661 D164 -1.59033 0.00029 -0.00034 0.00035 0.00003 -1.59030 D165 1.73312 0.00100 -0.00873 -0.00469 -0.01343 1.71969 D166 -0.33648 -0.00011 -0.00987 -0.00429 -0.01418 -0.35066 D167 -2.50221 0.00205 -0.00827 -0.00591 -0.01420 -2.51641 D168 2.11057 -0.00002 -0.03118 0.06521 0.03401 2.14458 D169 -0.86657 -0.00019 -0.01001 0.01060 0.00063 -0.86595 D170 -2.05134 0.00025 -0.02934 0.06316 0.03382 -2.01752 D171 1.25470 0.00008 -0.00817 0.00855 0.00044 1.25514 D172 0.02329 0.00030 -0.03023 0.06922 0.03893 0.06222 D173 -2.95385 0.00013 -0.00906 0.01462 0.00554 -2.94831 D174 2.07624 0.00047 -0.00109 -0.02743 -0.02852 2.04772 D175 0.00952 0.00034 -0.00331 -0.02346 -0.02676 -0.01724 D176 -2.12796 0.00020 -0.00107 -0.03256 -0.03363 -2.16159 D177 2.46417 0.00183 -0.00521 0.02820 0.02298 2.48716 D178 0.41327 0.00154 -0.00672 0.02852 0.02180 0.43508 D179 -1.72848 0.00219 -0.00594 0.02960 0.02365 -1.70483 D180 -2.18980 0.00175 0.01518 -0.01154 0.00365 -2.18615 D181 -0.13031 0.00214 0.01585 -0.01372 0.00212 -0.12819 D182 2.00101 0.00221 0.01552 -0.01366 0.00186 2.00287 D183 2.80991 -0.00008 0.01003 -0.02385 -0.01383 2.79608 D184 0.58582 0.00025 0.01020 -0.02300 -0.01281 0.57302 D185 -1.62366 -0.00051 0.01003 -0.02334 -0.01330 -1.63696 D186 -1.62850 0.00018 -0.00034 0.00199 0.00165 -1.62685 D187 0.59351 -0.00027 -0.00025 0.00025 0.00001 0.59352 D188 2.80851 0.00031 -0.00069 0.00143 0.00074 2.80925 D189 3.07172 -0.00010 0.00734 -0.02166 -0.01431 3.05741 D190 0.81128 -0.00119 0.00802 -0.02557 -0.01754 0.79374 D191 -1.05512 0.00049 0.00678 -0.01746 -0.01069 -1.06580 D192 -0.01476 0.00012 0.01771 -0.05134 -0.03363 -0.04839 D193 -2.29022 -0.00073 0.01672 -0.04876 -0.03204 -2.32225 D194 2.13342 0.00042 0.01826 -0.05246 -0.03421 2.09922 D195 -2.99348 -0.00038 -0.00309 -0.00440 -0.00749 -3.00097 D196 -1.12977 -0.00034 -0.00366 -0.00249 -0.00615 -1.13591 D197 1.08381 -0.00038 -0.00382 -0.00255 -0.00637 1.07744 D198 2.06029 -0.00016 0.02990 -0.08578 -0.05587 2.00443 D199 -0.17297 -0.00025 0.02899 -0.08465 -0.05566 -0.22862 D200 -2.37035 0.00007 0.03008 -0.08498 -0.05491 -2.42526 D201 2.64636 0.00245 -0.03692 0.08760 0.05066 2.69702 D202 0.38647 0.00190 -0.03774 0.08835 0.05060 0.43707 D203 -1.85410 0.00369 -0.03773 0.08984 0.05213 -1.80197 D204 -2.55986 0.00086 -0.00019 -0.00666 -0.00686 -2.56672 D205 -0.41539 0.00111 0.00266 -0.01211 -0.00945 -0.42483 D206 1.80101 0.00161 0.00288 -0.01473 -0.01184 1.78917 D207 -2.96275 0.00075 -0.01585 0.00654 -0.00931 -2.97206 D208 -0.78522 0.00171 -0.01803 0.01184 -0.00619 -0.79141 D209 1.49507 0.00093 -0.02003 0.01377 -0.00626 1.48881 Item Value Threshold Converged? Maximum Force 0.009190 0.002500 NO RMS Force 0.000874 0.001667 YES Maximum Displacement 0.246185 0.010000 NO RMS Displacement 0.051874 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.695012 -3.992803 4.462137 2 1 0 1.537173 -0.800332 -1.008595 3 1 0 -7.944970 1.692950 -1.832636 4 1 0 -5.785152 1.866649 -0.708107 5 1 0 -5.729105 -2.217631 0.184672 6 1 0 -9.205378 -0.462639 -1.320792 7 1 0 -8.236971 -0.765298 -2.749767 8 1 0 5.390207 1.229682 -1.472724 9 1 0 -3.134404 0.610768 -2.012956 10 1 0 3.701189 -0.465296 -1.479633 11 1 0 -3.515232 -1.581388 -1.043354 12 1 0 5.087024 1.912659 1.230832 13 1 0 -1.860855 1.360694 0.664638 14 1 0 4.572567 -1.408058 1.296860 15 1 0 -4.402208 -0.503880 1.372114 16 1 0 4.074525 3.290286 -0.550046 17 1 0 2.890622 2.010493 -0.925755 18 1 0 -3.477414 3.243584 -1.052033 19 1 0 -1.794103 2.890282 -1.530001 20 1 0 -1.577684 -4.107432 3.189757 21 1 0 -1.742668 -3.110611 1.773147 22 1 0 -9.447979 -4.206929 -1.490315 23 1 0 -9.487294 -2.622765 -2.172507 24 1 0 7.131054 0.075731 -0.657483 25 1 0 -0.557247 0.558268 -0.998258 26 1 0 -1.376911 -1.495332 0.185592 27 6 0 2.178188 -3.578970 3.598583 28 6 0 1.517655 -1.417926 -0.123903 29 6 0 0.861024 -2.658629 1.485053 30 6 0 2.206866 -2.398039 1.737159 31 6 0 0.169577 -3.406257 2.464858 32 6 0 -7.459763 0.792230 -1.468473 33 6 0 -6.273129 0.914529 -0.858428 34 6 0 -6.225352 -1.401304 -0.331729 35 6 0 -7.421572 -1.629900 -0.920824 36 6 0 -7.955524 -3.008789 -0.800854 37 6 0 -8.161024 -0.532809 -1.669039 38 6 0 5.300589 0.674905 -0.526871 39 6 0 -2.500280 0.377085 -1.145233 40 6 0 4.479546 -0.626288 -0.726952 41 6 0 -3.142554 -0.792996 -0.376744 42 6 0 4.430846 1.427464 0.501006 43 6 0 -2.627911 1.499721 -0.105670 44 6 0 3.868024 -0.864139 0.660862 45 6 0 -4.293029 -0.074960 0.368087 46 6 0 3.502897 2.454602 -0.137119 47 6 0 -2.504628 2.893724 -0.699529 48 7 0 2.927222 -2.834935 2.773986 49 7 0 0.873430 -3.875296 3.515805 50 7 0 0.454598 -2.038988 0.313156 51 7 0 2.631488 -1.601433 0.676585 52 7 0 -5.585889 -0.184451 -0.328785 53 7 0 -1.153700 -3.672975 2.382356 54 7 0 -9.144959 -3.243824 -1.455282 55 8 0 6.620638 -3.352487 -2.447795 56 8 0 5.196362 -1.612976 -3.589957 57 8 0 1.072708 1.798253 2.508503 58 8 0 -0.935092 5.947975 1.008727 59 8 0 -7.410275 -3.898253 -0.146860 60 8 0 7.354637 -0.848335 -2.310321 61 8 0 0.632136 1.580265 -0.014597 62 8 0 -0.055135 4.738688 -1.152348 63 8 0 3.633697 0.446636 1.179640 64 8 0 -3.920941 1.291604 0.480535 65 8 0 6.559474 0.438064 0.051487 66 8 0 -1.192838 0.141379 -1.610780 67 8 0 -2.257305 -1.307505 0.597967 68 8 0 5.235124 -1.786311 -1.097052 69 8 0 2.628640 3.024186 0.871832 70 8 0 -2.070656 3.861879 0.300460 71 8 0 0.291705 3.823606 1.284877 72 15 0 6.216139 -1.804350 -2.358902 73 15 0 1.142135 2.461687 1.059040 74 15 0 -0.662078 4.596687 0.185676 75 1 0 7.448489 -3.530853 -1.969969 76 1 0 5.658252 -1.309864 -4.390105 77 1 0 1.471019 2.333233 3.215616 78 1 0 -0.605527 6.705918 0.497737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0741079 0.0312378 0.0260450 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7632.4076319513 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63860505 A.U. after 12 cycles Convg = 0.2842D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011914987 RMS 0.001403268 Step number 55 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 2.31D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.16096 0.00107 0.00241 0.00343 0.00591 Eigenvalues --- 0.00643 0.00704 0.00894 0.01000 0.01291 Eigenvalues --- 0.01427 0.01464 0.01582 0.01836 0.01918 Eigenvalues --- 0.01986 0.02034 0.02177 0.02187 0.02230 Eigenvalues --- 0.02252 0.02293 0.02327 0.02349 0.02433 Eigenvalues --- 0.02467 0.02534 0.02593 0.02611 0.02723 Eigenvalues --- 0.02786 0.02865 0.02981 0.03077 0.03207 Eigenvalues --- 0.03422 0.03493 0.03599 0.03809 0.03876 Eigenvalues --- 0.04002 0.04075 0.04378 0.04468 0.04755 Eigenvalues --- 0.04855 0.04991 0.05036 0.05085 0.05106 Eigenvalues --- 0.05147 0.05251 0.05388 0.05488 0.05501 Eigenvalues --- 0.05547 0.05601 0.05643 0.05684 0.05739 Eigenvalues --- 0.05905 0.05941 0.06015 0.06312 0.06474 Eigenvalues --- 0.06694 0.06897 0.07127 0.07162 0.07619 Eigenvalues --- 0.07865 0.08055 0.08230 0.08473 0.08567 Eigenvalues --- 0.09928 0.10164 0.10508 0.11079 0.11267 Eigenvalues --- 0.11941 0.12115 0.12559 0.13322 0.13756 Eigenvalues --- 0.14262 0.14344 0.14519 0.14664 0.15263 Eigenvalues --- 0.15360 0.15427 0.15810 0.15913 0.15929 Eigenvalues --- 0.15964 0.15992 0.15999 0.16000 0.16004 Eigenvalues --- 0.16012 0.16028 0.16070 0.16122 0.16170 Eigenvalues --- 0.16509 0.16801 0.16829 0.16916 0.18256 Eigenvalues --- 0.18682 0.18758 0.19085 0.19432 0.19772 Eigenvalues --- 0.20083 0.20237 0.20644 0.21387 0.21473 Eigenvalues --- 0.21853 0.21964 0.22213 0.22656 0.23235 Eigenvalues --- 0.23363 0.23512 0.23522 0.23594 0.24087 Eigenvalues --- 0.24474 0.24901 0.24920 0.25000 0.25020 Eigenvalues --- 0.25086 0.25187 0.25452 0.25508 0.25804 Eigenvalues --- 0.26311 0.27028 0.27281 0.27801 0.28116 Eigenvalues --- 0.28959 0.29217 0.30179 0.32958 0.33831 Eigenvalues --- 0.33929 0.34061 0.34102 0.34116 0.34240 Eigenvalues --- 0.34285 0.34291 0.34340 0.34348 0.34405 Eigenvalues --- 0.34466 0.34486 0.34561 0.34683 0.36979 Eigenvalues --- 0.37177 0.37565 0.38431 0.39263 0.39664 Eigenvalues --- 0.39864 0.40316 0.40992 0.41659 0.42640 Eigenvalues --- 0.43384 0.43982 0.44351 0.44821 0.47710 Eigenvalues --- 0.48399 0.48558 0.48987 0.49690 0.50085 Eigenvalues --- 0.50500 0.50628 0.51075 0.51361 0.51880 Eigenvalues --- 0.51991 0.53080 0.53308 0.53914 0.54936 Eigenvalues --- 0.55429 0.56026 0.56386 0.56944 0.57557 Eigenvalues --- 0.58851 0.60873 0.61118 0.61227 0.61676 Eigenvalues --- 0.62725 0.64737 0.65257 0.71339 0.76677 Eigenvalues --- 0.76810 0.76849 0.78008 0.84177 0.91404 Eigenvalues --- 0.92342 0.93289 0.94642 0.96225 0.99136 Eigenvalues --- 0.99380 0.99606 1.00134 1.00711 1.01089 Eigenvalues --- 1.68724 4.44452 14.153071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.160964 Eigenvector: 1 R1 -0.00572 R2 -0.00041 R3 -0.00759 R4 -0.00770 R5 -0.00140 R6 0.00184 R7 -0.00023 R8 0.00838 R9 -0.00625 R10 0.00137 R11 0.00655 R12 -0.00400 R13 0.00478 R14 0.00120 R15 0.00349 R16 -0.00012 R17 0.00040 R18 -0.00022 R19 -0.00047 R20 -0.00568 R21 -0.00741 R22 -0.00813 R23 -0.00860 R24 0.00405 R25 -0.00234 R26 -0.00849 R27 0.00055 R28 0.00303 R29 0.00028 R30 -0.00077 R31 -0.00171 R32 -0.00815 R33 -0.01142 R34 0.00448 R35 -0.00565 R36 0.00041 R37 -0.00419 R38 0.00210 R39 -0.00013 R40 -0.00352 R41 -0.00483 R42 -0.00449 R43 0.00025 R44 0.00052 R45 -0.00996 R46 -0.00019 R47 0.01704 R48 -0.00245 R49 -0.00985 R50 -0.00876 R51 -0.00343 R52 -0.03984 R53 0.01250 R54 0.00039 R55 -0.00102 R56 0.02573 R57 -0.02323 R58 -0.00417 R59 -0.02733 R60 -0.01095 R61 0.00100 R62 -0.00150 R63 -0.02262 R64 0.00956 R65 -0.00115 R66 0.01474 R67 -0.00524 R68 -0.00392 R69 -0.00291 R70 -0.00677 R71 0.00314 R72 -0.00435 R73 -0.00648 R74 -0.00524 R75 -0.00095 R76 -0.00089 R77 -0.00338 R78 0.00214 R79 0.01431 R80 -0.00739 R81 -0.00703 R82 0.01965 A1 -0.00050 A2 -0.00096 A3 0.00085 A4 -0.01122 A5 0.01836 A6 -0.00857 A7 0.00904 A8 0.00328 A9 -0.01575 A10 -0.00953 A11 -0.00548 A12 0.01488 A13 -0.00110 A14 -0.01522 A15 0.01647 A16 0.00236 A17 0.00384 A18 -0.00623 A19 -0.00056 A20 0.00691 A21 -0.00657 A22 0.02042 A23 -0.01454 A24 -0.00567 A25 0.00564 A26 -0.00418 A27 -0.00156 A28 0.00583 A29 -0.00632 A30 0.00027 A31 0.00199 A32 -0.00362 A33 -0.00253 A34 0.00176 A35 -0.00594 A36 0.00791 A37 -0.00758 A38 -0.01345 A39 0.00710 A40 -0.00449 A41 0.02466 A42 -0.00769 A43 0.00797 A44 0.01179 A45 -0.03932 A46 -0.01315 A47 0.00720 A48 0.02857 A49 0.02244 A50 0.02046 A51 0.00684 A52 -0.01675 A53 -0.03785 A54 0.00556 A55 0.00358 A56 -0.00737 A57 -0.00035 A58 -0.02965 A59 0.03061 A60 0.00096 A61 0.00202 A62 0.02315 A63 -0.01109 A64 -0.00908 A65 0.00140 A66 -0.00741 A67 -0.02817 A68 -0.00786 A69 0.00128 A70 0.00881 A71 0.00757 A72 0.01804 A73 -0.01000 A74 -0.00344 A75 0.03127 A76 0.04861 A77 0.00140 A78 -0.06751 A79 -0.01939 A80 0.00189 A81 0.00589 A82 -0.02161 A83 0.01905 A84 0.01490 A85 0.00454 A86 0.00257 A87 0.03688 A88 -0.01250 A89 -0.01736 A90 -0.01202 A91 -0.00049 A92 0.01680 A93 -0.03950 A94 -0.05055 A95 0.01230 A96 0.06202 A97 0.00198 A98 -0.00347 A99 0.00426 A100 0.00688 A101 -0.01531 A102 0.00489 A103 0.01292 A104 0.02187 A105 -0.03499 A106 -0.00005 A107 -0.00315 A108 -0.01345 A109 0.01233 A110 0.01308 A111 0.01210 A112 0.00563 A113 0.00459 A114 -0.00105 A115 -0.00681 A116 -0.00249 A117 -0.03526 A118 0.02194 A119 -0.00183 A120 0.05088 A121 -0.00853 A122 -0.05797 A123 -0.02522 A124 0.09983 A125 0.01712 A126 -0.00699 A127 -0.00839 A128 -0.01211 A129 0.00464 A130 0.00804 A131 -0.02331 A132 0.01512 A133 0.00284 A134 0.00463 A135 0.04068 A136 -0.04156 A137 0.00462 A138 -0.03817 A139 -0.02451 A140 0.00433 A141 -0.03003 A142 0.08613 D1 0.02353 D2 -0.03739 D3 -0.02567 D4 0.03502 D5 0.02691 D6 -0.04327 D7 -0.05198 D8 -0.03962 D9 0.01724 D10 0.02960 D11 0.02207 D12 0.00689 D13 -0.02847 D14 -0.04365 D15 -0.02515 D16 -0.04599 D17 0.03813 D18 0.01729 D19 0.05347 D20 -0.00680 D21 0.00706 D22 0.02574 D23 0.01674 D24 0.00100 D25 0.00119 D26 -0.01454 D27 0.00017 D28 0.02012 D29 0.03012 D30 -0.00714 D31 0.00910 D32 -0.02817 D33 0.00017 D34 -0.00807 D35 0.00522 D36 -0.00302 D37 0.01510 D38 0.01643 D39 0.01546 D40 0.01003 D41 0.01136 D42 0.01039 D43 -0.01311 D44 -0.00861 D45 -0.00538 D46 -0.00089 D47 0.01495 D48 0.02794 D49 -0.00856 D50 0.00442 D51 -0.01856 D52 -0.01869 D53 0.00471 D54 0.00459 D55 0.00463 D56 0.01477 D57 -0.00849 D58 0.00164 D59 -0.01017 D60 -0.00746 D61 -0.01113 D62 0.00360 D63 0.00631 D64 0.00264 D65 0.04260 D66 -0.05257 D67 0.03268 D68 -0.06249 D69 0.01920 D70 -0.00580 D71 0.01823 D72 -0.00213 D73 -0.02712 D74 -0.00310 D75 -0.00319 D76 -0.02819 D77 -0.00416 D78 -0.00003 D79 0.02496 D80 0.01123 D81 0.01727 D82 0.04226 D83 0.02854 D84 -0.00525 D85 0.01974 D86 0.00601 D87 -0.04710 D88 -0.03243 D89 -0.02953 D90 0.01996 D91 0.04461 D92 0.04666 D93 0.03000 D94 0.05465 D95 0.05670 D96 0.05998 D97 0.08463 D98 0.08668 D99 -0.05997 D100 -0.08472 D101 -0.05257 D102 -0.06699 D103 -0.09174 D104 -0.05959 D105 -0.08230 D106 -0.10705 D107 -0.07491 D108 -0.20438 D109 -0.21868 D110 -0.20928 D111 -0.03765 D112 -0.06045 D113 -0.00504 D114 -0.01131 D115 -0.03411 D116 0.02130 D117 -0.06186 D118 -0.08466 D119 -0.02925 D120 -0.02837 D121 -0.03613 D122 0.00367 D123 -0.04331 D124 -0.01763 D125 -0.03592 D126 -0.05985 D127 -0.03417 D128 -0.05246 D129 -0.03881 D130 -0.01312 D131 -0.03142 D132 0.04805 D133 0.01963 D134 0.03926 D135 0.09237 D136 0.09129 D137 0.05295 D138 0.07912 D139 0.07804 D140 0.03970 D141 0.08803 D142 0.08694 D143 0.04861 D144 -0.01174 D145 -0.01441 D146 -0.02884 D147 0.11926 D148 0.14205 D149 0.11935 D150 0.15532 D151 0.17811 D152 0.15542 D153 0.12726 D154 0.15005 D155 0.12736 D156 0.04557 D157 0.01760 D158 0.04304 D159 -0.09436 D160 -0.07931 D161 -0.07707 D162 -0.06202 D163 -0.09279 D164 -0.07774 D165 -0.00288 D166 -0.00754 D167 -0.02934 D168 0.05664 D169 0.05778 D170 0.01933 D171 0.02047 D172 0.03965 D173 0.04078 D174 0.01489 D175 0.02407 D176 0.02964 D177 -0.10118 D178 -0.11754 D179 -0.08313 D180 -0.10164 D181 -0.11754 D182 -0.13200 D183 0.00736 D184 0.01426 D185 0.01471 D186 -0.00516 D187 -0.00882 D188 -0.00267 D189 -0.03231 D190 -0.03314 D191 0.00646 D192 -0.09932 D193 -0.07618 D194 -0.15133 D195 0.12018 D196 0.13728 D197 0.13046 D198 0.07018 D199 0.08516 D200 0.06215 D201 0.19764 D202 0.22142 D203 0.18270 D204 0.07582 D205 0.07112 D206 0.07121 D207 -0.04225 D208 -0.06790 D209 -0.01378 Cosine: 0.356 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.19723 0.05497 -0.20443 -0.02020 -0.09040 DIIS coeff's: -0.18350 0.34463 -0.09830 Cosine: 0.590 > 0.490 Length: 1.314 GDIIS step was calculated using 8 of the last 55 vectors. Iteration 1 RMS(Cart)= 0.11114348 RMS(Int)= 0.00199904 Iteration 2 RMS(Cart)= 0.00975481 RMS(Int)= 0.00010423 Iteration 3 RMS(Cart)= 0.00001974 RMS(Int)= 0.00010407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05632 -0.00002 -0.00004 0.00026 0.00022 2.05654 R2 2.03923 -0.00003 0.00024 -0.00014 0.00010 2.03933 R3 2.05219 0.00004 -0.00017 0.00046 0.00029 2.05248 R4 2.04165 0.00023 -0.00019 0.00085 0.00066 2.04230 R5 2.05218 -0.00012 0.00000 0.00029 0.00029 2.05246 R6 2.08460 0.00010 -0.00021 0.00050 0.00030 2.08489 R7 2.09393 -0.00002 0.00015 -0.00009 0.00006 2.09398 R8 2.07908 -0.00003 -0.00009 0.00021 0.00011 2.07920 R9 2.07841 0.00004 0.00059 0.00139 0.00198 2.08039 R10 2.06861 0.00011 -0.00025 0.00048 0.00024 2.06885 R11 2.07424 0.00001 -0.00035 -0.00024 -0.00059 2.07365 R12 2.06891 -0.00003 0.00029 -0.00046 -0.00017 2.06874 R13 2.07102 -0.00001 0.00008 0.00010 0.00018 2.07121 R14 2.06726 0.00000 0.00036 -0.00035 0.00002 2.06728 R15 2.07351 0.00000 0.00060 -0.00032 0.00028 2.07379 R16 2.06632 -0.00029 0.00020 -0.00113 -0.00093 2.06540 R17 2.06496 0.00029 -0.00018 0.00107 0.00089 2.06586 R18 2.06402 0.00006 0.00003 0.00033 0.00036 2.06438 R19 2.06538 0.00007 -0.00031 0.00040 0.00008 2.06546 R20 1.90892 0.00017 -0.00019 0.00036 0.00018 1.90909 R21 1.92184 -0.00088 -0.00025 0.00066 0.00041 1.92224 R22 1.90911 0.00006 0.00007 0.00003 0.00009 1.90920 R23 1.90602 0.00013 0.00012 0.00007 0.00019 1.90621 R24 1.85215 -0.00002 0.00006 0.00000 0.00006 1.85221 R25 1.84474 0.00011 0.00011 0.00094 0.00105 1.84579 R26 1.87114 -0.00114 0.00006 0.00001 0.00007 1.87121 R27 2.53153 -0.00007 -0.00001 -0.00065 -0.00066 2.53087 R28 2.53326 0.00019 -0.00018 -0.00037 -0.00054 2.53271 R29 2.46885 0.00040 0.00039 -0.00058 -0.00019 2.46865 R30 2.61512 0.00102 0.00035 0.00075 0.00110 2.61622 R31 2.63395 0.00045 0.00005 -0.00011 -0.00006 2.63389 R32 2.67051 -0.00066 0.00044 0.00090 0.00135 2.67186 R33 2.62017 0.00006 0.00014 0.00110 0.00125 2.62142 R34 2.52461 -0.00024 0.00023 -0.00016 0.00008 2.52468 R35 2.63188 -0.00002 0.00015 0.00108 0.00122 2.63311 R36 2.54931 -0.00046 0.00009 0.00070 0.00079 2.55009 R37 2.55568 0.00075 -0.00062 0.00013 -0.00050 2.55518 R38 2.53196 0.00002 -0.00002 0.00019 0.00017 2.53213 R39 2.85825 0.00003 -0.00007 0.00017 0.00003 2.85828 R40 2.64601 -0.00038 0.00010 -0.00156 -0.00139 2.64462 R41 2.55654 0.00012 -0.00025 0.00060 0.00036 2.55689 R42 2.59771 -0.00027 0.00054 -0.00134 -0.00071 2.59699 R43 2.80345 -0.00040 0.00059 0.00048 0.00107 2.80452 R44 2.87227 0.00003 -0.00007 0.00034 0.00019 2.87246 R45 2.60362 0.00073 0.00002 -0.00024 -0.00023 2.60340 R46 2.32686 0.00024 -0.00032 0.00005 -0.00028 2.32658 R47 2.93197 0.00278 0.00157 0.00486 0.00642 2.93839 R48 2.91492 -0.00034 0.00252 -0.00180 0.00088 2.91580 R49 2.65598 -0.00046 -0.00079 -0.00379 -0.00458 2.65140 R50 2.91053 -0.00012 -0.00227 0.00238 0.00014 2.91067 R51 2.90139 0.00040 -0.00036 0.00050 0.00024 2.90162 R52 2.66022 -0.00113 -0.00060 -0.00354 -0.00414 2.65608 R53 2.90094 0.00019 -0.00029 -0.00056 -0.00099 2.89995 R54 2.70800 0.00108 0.00028 0.00270 0.00298 2.71099 R55 2.92385 0.00013 0.00190 0.00185 0.00368 2.92754 R56 2.67144 0.00045 0.00246 0.00178 0.00424 2.67568 R57 2.88039 -0.00026 -0.00192 0.00420 0.00229 2.88268 R58 2.71096 -0.00080 -0.00135 0.00059 -0.00069 2.71027 R59 2.87283 -0.00013 0.00076 -0.00621 -0.00545 2.86737 R60 2.71153 0.00031 -0.00030 -0.00032 -0.00060 2.71093 R61 2.72073 0.00145 -0.00050 0.00172 0.00122 2.72195 R62 2.70050 -0.00201 -0.00057 -0.00032 -0.00099 2.69951 R63 2.78317 -0.00027 -0.00399 -0.00358 -0.00757 2.77560 R64 2.68487 0.00116 0.00054 0.00074 0.00120 2.68607 R65 2.74286 -0.00203 0.00178 0.00163 0.00342 2.74628 R66 2.75513 0.00068 0.00046 0.00050 0.00095 2.75609 R67 3.02843 -0.00051 0.00002 -0.00064 -0.00062 3.02781 R68 1.83748 -0.00010 -0.00014 0.00012 -0.00002 1.83746 R69 3.04244 -0.00176 0.00002 -0.00138 -0.00136 3.04108 R70 1.83747 0.00001 -0.00013 0.00053 0.00040 1.83786 R71 3.01523 -0.00029 0.00047 -0.00029 0.00019 3.01541 R72 1.83689 -0.00011 -0.00019 -0.00014 -0.00033 1.83656 R73 3.03413 -0.00091 -0.00068 -0.00272 -0.00340 3.03073 R74 1.83625 0.00003 -0.00014 0.00061 0.00048 1.83672 R75 2.81087 0.00049 0.00029 0.00109 0.00137 2.81224 R76 2.79635 -0.00045 0.00040 0.00195 0.00235 2.79870 R77 2.78941 0.00016 -0.00049 -0.00040 -0.00089 2.78852 R78 3.02060 0.00116 -0.00174 -0.00028 -0.00202 3.01857 R79 3.02424 -0.00000 0.00175 0.00430 0.00605 3.03029 R80 3.01007 -0.00100 0.00115 -0.00025 0.00090 3.01098 R81 3.06407 -0.00085 -0.00441 -0.00563 -0.01004 3.05403 R82 3.11409 -0.00089 0.00133 0.00322 0.00455 3.11865 A1 2.01989 0.00005 -0.00012 0.00007 -0.00005 2.01985 A2 2.01220 -0.00006 0.00016 0.00027 0.00043 2.01264 A3 2.25103 0.00001 -0.00003 -0.00037 -0.00041 2.25061 A4 2.16645 -0.00011 -0.00078 0.00052 -0.00027 2.16618 A5 2.13597 -0.00038 0.00118 -0.00045 0.00072 2.13669 A6 1.98054 0.00049 -0.00040 -0.00002 -0.00045 1.98009 A7 2.03303 -0.00011 -0.00040 -0.00042 -0.00084 2.03218 A8 1.93088 0.00084 -0.00030 -0.00037 -0.00069 1.93019 A9 2.31721 -0.00073 0.00046 0.00122 0.00167 2.31888 A10 2.21414 -0.00008 0.00021 0.00095 0.00115 2.21529 A11 1.83754 -0.00027 0.00027 0.00022 0.00046 1.83800 A12 2.23147 0.00035 -0.00048 -0.00110 -0.00159 2.22989 A13 2.05872 0.00037 -0.00003 -0.00065 -0.00070 2.05802 A14 2.14217 -0.00032 0.00042 0.00143 0.00184 2.14401 A15 2.08227 -0.00006 -0.00038 -0.00080 -0.00118 2.08109 A16 2.06312 0.00001 -0.00021 -0.00012 -0.00032 2.06280 A17 2.06575 0.00000 -0.00010 -0.00006 -0.00014 2.06560 A18 2.15431 -0.00001 0.00030 0.00018 0.00046 2.15476 A19 2.14576 0.00021 -0.00016 0.00072 0.00050 2.14626 A20 2.00135 -0.00000 -0.00001 -0.00017 -0.00024 2.00111 A21 2.13562 -0.00021 0.00014 -0.00066 -0.00039 2.13523 A22 2.07613 0.00022 0.00039 0.00315 0.00347 2.07960 A23 2.03961 -0.00010 -0.00026 -0.00226 -0.00258 2.03703 A24 2.16739 -0.00013 -0.00014 -0.00092 -0.00093 2.16647 A25 2.02649 -0.00008 0.00001 -0.00079 -0.00077 2.02572 A26 2.12065 -0.00015 0.00056 0.00014 0.00068 2.12133 A27 2.13601 0.00023 -0.00058 0.00066 0.00009 2.13610 A28 2.01625 -0.00002 -0.00055 -0.00073 -0.00127 2.01497 A29 2.15915 0.00012 0.00011 0.00087 0.00098 2.16013 A30 2.10754 -0.00010 0.00043 -0.00011 0.00032 2.10785 A31 1.83005 0.00000 -0.00027 -0.00057 -0.00085 1.82920 A32 1.91915 -0.00002 0.00109 -0.00004 0.00108 1.92023 A33 1.92953 -0.00004 0.00010 -0.00028 -0.00015 1.92938 A34 1.92295 -0.00002 -0.00085 0.00022 -0.00058 1.92237 A35 1.94123 -0.00001 -0.00009 -0.00023 -0.00028 1.94096 A36 1.91930 0.00009 0.00002 0.00085 0.00073 1.92003 A37 1.93385 -0.00045 -0.00323 0.00039 -0.00297 1.93088 A38 1.95282 0.00052 -0.00052 -0.00187 -0.00254 1.95027 A39 1.94527 -0.00023 -0.00047 0.00113 0.00075 1.94602 A40 1.76880 -0.00138 0.00079 -0.00384 -0.00262 1.76618 A41 1.96680 0.00139 0.00184 0.00008 0.00181 1.96860 A42 1.88919 0.00010 0.00181 0.00372 0.00542 1.89461 A43 1.89087 0.00075 -0.00132 0.00277 0.00145 1.89232 A44 1.90806 -0.00042 -0.00471 -0.00227 -0.00699 1.90107 A45 1.88614 0.00004 0.00063 0.00291 0.00351 1.88965 A46 1.75482 0.00032 0.00035 -0.00216 -0.00205 1.75277 A47 2.00988 -0.00095 -0.00073 -0.00213 -0.00278 2.00710 A48 2.00816 0.00031 0.00518 0.00062 0.00598 2.01414 A49 1.91942 -0.00066 -0.00087 -0.00058 -0.00148 1.91794 A50 1.94030 -0.00031 0.00064 0.00408 0.00470 1.94501 A51 1.89271 -0.00013 0.00132 0.00059 0.00193 1.89464 A52 1.79688 0.00017 0.00138 -0.00331 -0.00178 1.79510 A53 2.01881 0.00126 -0.00252 0.00108 -0.00151 2.01729 A54 1.89452 -0.00034 0.00012 -0.00175 -0.00172 1.89281 A55 1.96516 0.00012 0.00121 0.00090 0.00221 1.96738 A56 1.95328 0.00002 0.00183 -0.00355 -0.00160 1.95168 A57 1.94974 0.00005 -0.00171 0.00282 0.00104 1.95078 A58 1.76982 -0.00013 0.00163 0.00532 0.00658 1.77640 A59 1.93841 -0.00075 -0.00012 -0.00567 -0.00570 1.93271 A60 1.87823 0.00070 -0.00264 0.00014 -0.00244 1.87579 A61 1.89915 -0.00002 -0.00213 0.00395 0.00177 1.90092 A62 1.92338 0.00095 0.00320 0.00295 0.00623 1.92961 A63 1.89726 0.00027 0.00214 0.00048 0.00252 1.89978 A64 1.97476 0.00145 -0.00413 -0.00443 -0.00869 1.96606 A65 1.87023 0.00064 0.00162 -0.00020 0.00175 1.87197 A66 1.89704 -0.00334 -0.00047 -0.00272 -0.00338 1.89365 A67 1.90178 0.00042 0.00415 -0.00132 0.00286 1.90463 A68 1.91148 -0.00028 0.00106 0.00198 0.00300 1.91448 A69 1.90198 -0.00042 0.00061 -0.00019 0.00048 1.90246 A70 1.98149 -0.00170 -0.00052 -0.00176 -0.00220 1.97929 A71 1.81881 0.00001 -0.00331 0.00050 -0.00310 1.81571 A72 1.94514 0.00200 -0.00194 0.00068 -0.00117 1.94397 A73 1.92418 -0.00036 -0.00187 0.00159 -0.00027 1.92391 A74 1.86729 0.00026 0.00124 -0.00492 -0.00367 1.86362 A75 1.92902 0.00066 0.00204 0.00107 0.00310 1.93212 A76 2.01678 0.00159 0.00193 0.00362 0.00551 2.02229 A77 1.82492 -0.00021 -0.00123 -0.00111 -0.00226 1.82266 A78 1.90173 -0.00197 -0.00209 -0.00006 -0.00218 1.89954 A79 1.91035 0.00019 -0.00381 0.00029 -0.00347 1.90688 A80 1.89289 0.00021 0.00029 -0.00469 -0.00447 1.88843 A81 1.90671 0.00002 0.00066 -0.00026 0.00051 1.90722 A82 1.97191 -0.00027 0.00397 0.00498 0.00920 1.98111 A83 1.86475 0.00036 -0.00043 0.00091 -0.00000 1.86474 A84 1.91649 -0.00051 -0.00077 -0.00124 -0.00187 1.91462 A85 1.90815 -0.00042 -0.00019 0.00263 0.00242 1.91057 A86 1.93355 0.00402 -0.00189 0.00583 0.00393 1.93748 A87 1.85196 0.00198 -0.00073 -0.00561 -0.00634 1.84562 A88 1.94915 -0.00196 -0.00124 0.00033 -0.00091 1.94824 A89 1.90041 0.00049 -0.00038 -0.00280 -0.00319 1.89722 A90 1.91784 -0.00396 0.00449 -0.00079 0.00370 1.92154 A91 1.91217 0.00010 -0.00015 -0.00357 -0.00373 1.90844 A92 1.92577 0.00232 -0.00108 0.00113 0.00003 1.92580 A93 1.84810 -0.00019 0.00015 -0.00100 -0.00085 1.84724 A94 1.92480 -0.00269 0.00063 -0.00643 -0.00581 1.91899 A95 1.90683 -0.00016 0.00157 -0.00104 0.00053 1.90736 A96 1.94456 0.00072 -0.00110 0.01098 0.00987 1.95443 A97 1.93677 -0.00002 -0.00010 -0.00004 -0.00014 1.93663 A98 2.07039 -0.00018 0.00015 0.00095 0.00110 2.07148 A99 1.83039 -0.00082 0.00039 0.00047 0.00086 1.83125 A100 1.84517 -0.00023 0.00002 -0.00018 -0.00016 1.84501 A101 2.23578 -0.00157 0.00116 0.00019 0.00132 2.23710 A102 2.16890 0.00162 -0.00356 -0.00153 -0.00502 2.16388 A103 2.05516 0.00042 0.00024 0.00315 0.00292 2.05808 A104 2.15494 0.00014 0.00017 0.00641 0.00579 2.16072 A105 2.06596 -0.00054 0.00067 -0.00269 -0.00283 2.06313 A106 2.06411 -0.00024 0.00161 -0.00009 0.00149 2.06560 A107 2.03392 0.00032 0.00007 -0.00388 -0.00383 2.03008 A108 2.08764 -0.00043 0.00144 0.00075 0.00216 2.08981 A109 2.04941 -0.00007 0.00005 0.00378 0.00403 2.05344 A110 2.02421 -0.00009 0.00026 0.00385 0.00430 2.02851 A111 2.12437 -0.00001 -0.00029 0.00443 0.00433 2.12870 A112 1.94426 0.00011 -0.00068 -0.00048 -0.00117 1.94309 A113 1.94485 0.00035 -0.00099 0.00202 0.00102 1.94587 A114 1.99782 -0.00006 0.00020 0.00091 0.00111 1.99893 A115 1.90629 0.00024 0.00025 0.00157 0.00181 1.90810 A116 1.94365 0.00093 -0.00051 -0.00093 -0.00092 1.94273 A117 1.92109 -0.00057 -0.00046 -0.00250 -0.00378 1.91731 A118 1.86187 0.00003 -0.00151 -0.00492 -0.00643 1.85544 A119 1.90254 -0.00077 0.00168 -0.00107 0.00061 1.90315 A120 1.91630 -0.00163 -0.00040 -0.00206 -0.00246 1.91384 A121 2.13722 0.00081 -0.00199 -0.00114 -0.00313 2.13410 A122 2.09771 -0.01191 -0.00303 0.00275 -0.00028 2.09742 A123 2.11780 -0.00644 -0.00195 -0.01070 -0.01265 2.10515 A124 2.22019 -0.00629 0.00604 0.01592 0.02196 2.24215 A125 1.80523 0.00010 -0.00005 0.00154 0.00150 1.80673 A126 2.01474 -0.00017 -0.00047 -0.00189 -0.00236 2.01238 A127 1.78196 -0.00007 0.00007 0.00011 0.00019 1.78215 A128 2.01904 -0.00004 -0.00036 0.00135 0.00099 2.02003 A129 1.78599 -0.00034 0.00111 -0.00216 -0.00105 1.78495 A130 2.02275 0.00048 -0.00012 0.00096 0.00084 2.02359 A131 1.97843 0.00072 -0.00316 -0.00807 -0.01123 1.96720 A132 1.86798 -0.00111 0.00132 0.00944 0.01077 1.87875 A133 1.77205 -0.00192 0.00202 0.00010 0.00215 1.77419 A134 2.03154 -0.00286 0.00232 -0.00090 0.00144 2.03299 A135 2.00491 -0.00217 0.00098 0.00519 0.00619 2.01110 A136 1.78058 0.00802 -0.00346 -0.00493 -0.00839 1.77218 A137 2.04162 -0.00012 0.00064 0.00712 0.00777 2.04939 A138 1.77311 0.00422 -0.00062 -0.01222 -0.01284 1.76028 A139 1.72269 0.00133 0.00135 0.00169 0.00301 1.72570 A140 2.06384 -0.00048 0.00009 0.00579 0.00590 2.06974 A141 1.99520 0.00212 -0.00188 -0.00071 -0.00259 1.99262 A142 1.82073 -0.00727 0.00073 -0.00391 -0.00318 1.81755 D1 3.12067 0.00013 -0.00118 0.00308 0.00190 3.12257 D2 -0.03381 -0.00016 -0.00041 -0.00002 -0.00042 -0.03423 D3 -3.13149 -0.00024 0.00186 -0.00255 -0.00068 -3.13217 D4 0.02294 0.00005 0.00109 0.00054 0.00163 0.02457 D5 -3.10059 0.00007 0.00334 -0.00209 0.00128 -3.09931 D6 0.01840 -0.00023 0.00095 0.00015 0.00111 0.01951 D7 3.09608 0.00023 -0.00544 0.00693 0.00144 3.09752 D8 0.22344 0.00065 0.00381 0.01321 0.01710 0.24054 D9 -0.02336 0.00052 -0.00309 0.00472 0.00163 -0.02173 D10 -2.89599 0.00093 0.00616 0.01100 0.01728 -2.87871 D11 0.06136 -0.00018 0.00486 -0.00711 -0.00223 0.05912 D12 -3.08887 0.00048 0.00068 0.00163 0.00231 -3.08655 D13 -3.14037 -0.00019 0.00073 -0.00084 -0.00009 -3.14046 D14 -0.00741 0.00047 -0.00345 0.00790 0.00446 -0.00295 D15 -0.06886 0.00003 -0.00375 0.00703 0.00328 -0.06558 D16 3.08126 -0.00017 -0.00294 0.01073 0.00780 3.08906 D17 -3.13376 -0.00003 0.00156 -0.00087 0.00067 -3.13309 D18 0.01636 -0.00024 0.00236 0.00284 0.00519 0.02155 D19 -0.00631 -0.00016 0.00161 -0.00509 -0.00349 -0.00981 D20 3.06194 -0.00013 -0.00346 0.00245 -0.00101 3.06093 D21 -0.01149 0.00023 -0.00274 0.00352 0.00077 -0.01073 D22 3.14064 -0.00058 0.00237 -0.00717 -0.00480 3.13585 D23 0.01743 -0.00058 0.00379 -0.00737 -0.00358 0.01384 D24 2.90320 -0.00158 -0.00431 -0.01302 -0.01721 2.88600 D25 -3.13291 0.00009 -0.00044 0.00150 0.00103 -3.13188 D26 -0.24713 -0.00091 -0.00855 -0.00415 -0.01259 -0.25973 D27 0.03258 0.00003 0.00118 -0.00415 -0.00298 0.02960 D28 -3.11724 0.00023 0.00040 -0.00771 -0.00731 -3.12455 D29 -3.00437 0.00059 -0.01338 -0.00540 -0.01878 -3.02315 D30 -0.33039 -0.00023 -0.00619 -0.01266 -0.01885 -0.34924 D31 0.14587 0.00039 -0.01256 -0.00165 -0.01421 0.13165 D32 2.81985 -0.00044 -0.00538 -0.00891 -0.01428 2.80557 D33 0.00803 -0.00003 -0.00040 0.00021 -0.00020 0.00782 D34 3.11542 0.00002 -0.00050 -0.00404 -0.00453 3.11089 D35 -3.12744 -0.00003 -0.00120 0.00167 0.00044 -3.12701 D36 -0.02005 0.00001 -0.00131 -0.00258 -0.00389 -0.02394 D37 -0.87211 -0.00007 -0.00343 -0.00767 -0.01112 -0.88323 D38 1.13658 -0.00009 -0.00361 -0.00826 -0.01186 1.12472 D39 -3.00076 -0.00006 -0.00428 -0.00784 -0.01211 -3.01287 D40 2.26335 -0.00006 -0.00262 -0.00913 -0.01176 2.25159 D41 -2.01115 -0.00008 -0.00280 -0.00972 -0.01250 -2.02365 D42 0.13470 -0.00005 -0.00347 -0.00930 -0.01275 0.12195 D43 3.00012 0.00008 0.00590 0.01207 0.01803 3.01814 D44 -0.01117 0.00002 -0.00712 -0.05030 -0.05753 -0.06870 D45 -0.10989 0.00004 0.00600 0.01598 0.02201 -0.08788 D46 -3.12117 -0.00003 -0.00702 -0.04639 -0.05355 3.10846 D47 0.00110 -0.00002 -0.00170 0.00133 -0.00041 0.00069 D48 -3.13220 -0.00006 -0.00041 0.00116 0.00070 -3.13151 D49 -3.12943 0.00007 -0.00076 0.00473 0.00396 -3.12548 D50 0.02045 0.00003 0.00054 0.00456 0.00506 0.02551 D51 -3.02102 0.00003 -0.00472 -0.01379 -0.01851 -3.03953 D52 -0.00293 0.00014 0.00747 0.04599 0.05337 0.05044 D53 0.10973 -0.00006 -0.00564 -0.01709 -0.02274 0.08698 D54 3.12781 0.00005 0.00654 0.04269 0.04914 -3.10623 D55 -3.09318 -0.00009 0.01123 -0.00413 0.00709 -3.08609 D56 0.07245 -0.00027 0.01149 -0.00558 0.00590 0.07835 D57 0.04004 -0.00005 0.00993 -0.00396 0.00598 0.04602 D58 -3.07751 -0.00023 0.01019 -0.00541 0.00478 -3.07273 D59 -2.25636 0.00004 0.00239 0.00806 0.01047 -2.24589 D60 2.00116 0.00007 0.00271 0.00908 0.01179 2.01295 D61 -0.13390 0.00005 0.00383 0.00838 0.01221 -0.12168 D62 0.89404 -0.00001 0.00377 0.00788 0.01166 0.90570 D63 -1.13161 0.00002 0.00409 0.00891 0.01297 -1.11864 D64 3.01651 0.00000 0.00521 0.00821 0.01340 3.02991 D65 2.99478 -0.00021 0.00160 0.00890 0.01046 3.00524 D66 0.29631 0.00021 -0.00139 -0.02165 -0.02300 0.27331 D67 -0.17008 -0.00004 0.00135 0.01032 0.01163 -0.15845 D68 -2.86855 0.00039 -0.00164 -0.02023 -0.02184 -2.89039 D69 -0.59279 0.00008 0.01353 -0.00667 0.00683 -0.58596 D70 -2.66186 0.00065 0.01244 -0.00935 0.00302 -2.65884 D71 1.55819 0.00030 0.01268 -0.00555 0.00708 1.56527 D72 1.48203 -0.00027 0.01192 -0.01074 0.00119 1.48322 D73 -0.58703 0.00030 0.01084 -0.01342 -0.00263 -0.58966 D74 -2.65018 -0.00004 0.01108 -0.00962 0.00144 -2.64874 D75 -2.78593 -0.00033 0.01529 -0.00854 0.00679 -2.77914 D76 1.42819 0.00024 0.01420 -0.01122 0.00297 1.43117 D77 -0.63495 -0.00011 0.01444 -0.00742 0.00704 -0.62791 D78 -1.77787 -0.00026 -0.02254 0.01311 -0.00936 -1.78723 D79 0.36619 0.00193 -0.02282 0.01676 -0.00601 0.36017 D80 2.45681 -0.00092 -0.02482 0.01058 -0.01422 2.44259 D81 2.44415 0.00080 -0.01899 0.01564 -0.00332 2.44082 D82 -1.69498 0.00300 -0.01926 0.01929 0.00002 -1.69496 D83 0.39565 0.00015 -0.02126 0.01311 -0.00819 0.38746 D84 0.37228 -0.00014 -0.02222 0.01590 -0.00631 0.36597 D85 2.51634 0.00206 -0.02249 0.01955 -0.00296 2.51337 D86 -1.67622 -0.00080 -0.02449 0.01337 -0.01117 -1.68739 D87 -0.85071 0.00017 0.01032 0.00017 0.01050 -0.84021 D88 1.33624 0.00047 0.00707 0.00165 0.00853 1.34477 D89 -3.00542 -0.00040 0.01004 -0.00078 0.00946 -2.99596 D90 0.74672 -0.00013 0.00585 -0.01085 -0.00500 0.74172 D91 -1.34345 -0.00013 0.00219 -0.01025 -0.00810 -1.35155 D92 2.94815 -0.00057 0.00442 -0.01090 -0.00642 2.94172 D93 2.74687 -0.00019 0.00028 -0.01335 -0.01317 2.73370 D94 0.65671 -0.00018 -0.00338 -0.01275 -0.01627 0.64043 D95 -1.33488 -0.00062 -0.00115 -0.01340 -0.01460 -1.34948 D96 -1.36703 -0.00010 0.00655 -0.01525 -0.00875 -1.37578 D97 2.82599 -0.00010 0.00289 -0.01465 -0.01185 2.81414 D98 0.83440 -0.00053 0.00512 -0.01530 -0.01017 0.82423 D99 -2.95825 0.00021 -0.01105 -0.00556 -0.01665 -2.97490 D100 -0.82297 -0.00100 -0.00700 -0.00518 -0.01220 -0.83517 D101 1.29665 0.00049 -0.01196 -0.00500 -0.01691 1.27974 D102 1.33780 -0.00063 -0.00801 -0.00684 -0.01484 1.32296 D103 -2.81010 -0.00184 -0.00396 -0.00646 -0.01039 -2.82049 D104 -0.69048 -0.00034 -0.00892 -0.00628 -0.01510 -0.70558 D105 -0.83266 0.00015 -0.01014 -0.00306 -0.01325 -0.84591 D106 1.30262 -0.00106 -0.00610 -0.00268 -0.00880 1.29382 D107 -2.86094 0.00044 -0.01105 -0.00250 -0.01351 -2.87445 D108 2.42652 0.00013 -0.00352 -0.03834 -0.04184 2.38468 D109 -1.74036 0.00049 -0.00526 -0.03401 -0.03920 -1.77956 D110 0.28912 0.00043 -0.00141 -0.03804 -0.03954 0.24958 D111 2.74162 -0.00005 0.00255 0.00879 0.01131 2.75293 D112 0.62217 -0.00127 0.00098 0.01144 0.01239 0.63456 D113 -1.46794 0.00042 0.00332 0.01022 0.01356 -1.45438 D114 -1.48716 -0.00087 0.00260 0.00816 0.01077 -1.47639 D115 2.67658 -0.00209 0.00102 0.01080 0.01185 2.68843 D116 0.58647 -0.00040 0.00336 0.00958 0.01301 0.59948 D117 0.66123 0.00051 0.00048 0.00672 0.00720 0.66843 D118 -1.45821 -0.00071 -0.00109 0.00937 0.00828 -1.44994 D119 2.73486 0.00099 0.00125 0.00815 0.00944 2.74430 D120 1.22074 -0.00031 -0.01498 -0.00653 -0.02152 1.19922 D121 -0.94423 -0.00024 -0.01305 -0.00701 -0.02001 -0.96423 D122 -2.95243 -0.00096 -0.01337 -0.00228 -0.01570 -2.96813 D123 1.70477 0.00013 0.01387 0.02434 0.03828 1.74306 D124 -0.40643 -0.00009 0.01350 0.02680 0.04032 -0.36611 D125 -2.51584 0.00046 0.01235 0.02471 0.03704 -2.47880 D126 -2.47982 0.00020 0.01706 0.02684 0.04399 -2.43584 D127 1.69216 -0.00002 0.01669 0.02930 0.04602 1.73818 D128 -0.41725 0.00054 0.01554 0.02721 0.04274 -0.37451 D129 -0.44372 -0.00043 0.01666 0.02298 0.03967 -0.40405 D130 -2.55492 -0.00065 0.01629 0.02544 0.04170 -2.51321 D131 1.61885 -0.00010 0.01514 0.02334 0.03843 1.65728 D132 1.32515 0.00012 -0.01814 0.04365 0.02551 1.35066 D133 -0.88480 0.00051 -0.01832 0.04471 0.02622 -0.85858 D134 -2.80738 0.00066 -0.01877 0.04111 0.02251 -2.78486 D135 0.93245 0.00039 -0.00748 -0.02065 -0.02813 0.90432 D136 3.06402 0.00133 -0.00994 -0.01292 -0.02287 3.04115 D137 -1.10834 -0.00204 -0.00820 -0.01677 -0.02498 -1.13332 D138 -1.19811 -0.00130 -0.00420 -0.02482 -0.02886 -1.22698 D139 0.93346 -0.00036 -0.00666 -0.01709 -0.02360 0.90986 D140 3.04428 -0.00373 -0.00492 -0.02094 -0.02570 3.01858 D141 3.00987 -0.00075 -0.00331 -0.01997 -0.02344 2.98643 D142 -1.14174 0.00020 -0.00578 -0.01225 -0.01817 -1.15992 D143 0.96908 -0.00317 -0.00404 -0.01610 -0.02028 0.94880 D144 -2.08440 -0.00117 0.02542 -0.01291 0.01244 -2.07196 D145 -0.03466 -0.00070 0.02492 -0.00812 0.01680 -0.01786 D146 2.10505 -0.00052 0.02062 -0.01516 0.00542 2.11047 D147 -2.63956 -0.00124 0.00349 -0.07448 -0.07098 -2.71054 D148 1.52875 -0.00112 0.00398 -0.06653 -0.06256 1.46619 D149 -0.59190 0.00044 0.00232 -0.06819 -0.06587 -0.65776 D150 1.51373 -0.00040 -0.00227 -0.07301 -0.07536 1.43837 D151 -0.60115 -0.00028 -0.00178 -0.06507 -0.06693 -0.66808 D152 -2.72180 0.00128 -0.00343 -0.06673 -0.07024 -2.79204 D153 -0.53364 -0.00066 0.00373 -0.07295 -0.06914 -0.60278 D154 -2.64852 -0.00054 0.00422 -0.06501 -0.06071 -2.70924 D155 1.51401 0.00102 0.00257 -0.06667 -0.06402 1.44999 D156 -1.57679 0.00014 0.01599 0.02725 0.04329 -1.53350 D157 0.45134 0.00044 0.01936 0.02590 0.04521 0.49656 D158 2.59492 -0.00050 0.01549 0.02447 0.03997 2.63489 D159 -2.96071 -0.00099 -0.00073 -0.01377 -0.01452 -2.97523 D160 0.49556 -0.00013 0.00950 -0.00667 0.00283 0.49839 D161 -0.81095 -0.00018 -0.00091 -0.01305 -0.01398 -0.82493 D162 2.64533 0.00069 0.00932 -0.00595 0.00337 2.64870 D163 1.23661 -0.00085 -0.00273 -0.01222 -0.01495 1.22166 D164 -1.59030 0.00002 0.00750 -0.00512 0.00240 -1.58790 D165 1.71969 0.00026 -0.01951 0.00021 -0.01931 1.70038 D166 -0.35066 0.00047 -0.01763 -0.00156 -0.01925 -0.36991 D167 -2.51641 -0.00023 -0.01807 -0.00518 -0.02328 -2.53969 D168 2.14458 0.00013 0.00688 0.09918 0.10607 2.25065 D169 -0.86595 -0.00001 -0.00618 0.03603 0.02990 -0.83605 D170 -2.01752 0.00034 0.00486 0.09950 0.10450 -1.91302 D171 1.25514 0.00021 -0.00819 0.03635 0.02833 1.28347 D172 0.06222 0.00027 0.00637 0.10303 0.10920 0.17142 D173 -2.94831 0.00014 -0.00669 0.03989 0.03303 -2.91528 D174 2.04772 -0.00022 -0.02685 -0.03268 -0.05952 1.98820 D175 -0.01724 -0.00066 -0.02244 -0.03339 -0.05567 -0.07291 D176 -2.16159 -0.00025 -0.02656 -0.03929 -0.06576 -2.22735 D177 2.48716 0.00310 0.00593 0.02466 0.03060 2.51775 D178 0.43508 0.00228 0.00675 0.02600 0.03274 0.46781 D179 -1.70483 0.00691 0.00567 0.02791 0.03358 -1.67125 D180 -2.18615 -0.00204 0.00991 -0.01441 -0.00449 -2.19064 D181 -0.12819 -0.00211 0.01061 -0.01968 -0.00907 -0.13726 D182 2.00287 -0.00513 0.01175 -0.02126 -0.00951 1.99336 D183 2.79608 -0.00000 -0.00321 -0.02856 -0.03177 2.76431 D184 0.57302 0.00009 -0.00240 -0.03025 -0.03265 0.54037 D185 -1.63696 -0.00036 -0.00201 -0.03038 -0.03240 -1.66936 D186 -1.62685 0.00009 0.00145 0.00186 0.00331 -1.62354 D187 0.59352 -0.00008 0.00057 0.00152 0.00209 0.59561 D188 2.80925 0.00024 0.00104 0.00195 0.00299 2.81225 D189 3.05741 -0.00051 -0.00372 -0.03017 -0.03391 3.02350 D190 0.79374 0.00365 -0.00549 -0.03058 -0.03604 0.75770 D191 -1.06580 -0.00402 -0.00287 -0.02812 -0.03100 -1.09681 D192 -0.04839 -0.00024 -0.00686 -0.05835 -0.06524 -0.11363 D193 -2.32225 -0.00307 -0.00694 -0.06071 -0.06764 -2.38989 D194 2.09922 0.00325 -0.00789 -0.05437 -0.06225 2.03696 D195 -3.00097 -0.00029 -0.01418 -0.01203 -0.02621 -3.02718 D196 -1.13591 -0.00030 -0.01388 -0.01098 -0.02487 -1.16078 D197 1.07744 -0.00031 -0.01356 -0.01031 -0.02387 1.05357 D198 2.00443 -0.00111 -0.00444 -0.09414 -0.09854 1.90589 D199 -0.22862 0.00110 -0.00304 -0.09068 -0.09375 -0.32237 D200 -2.42526 -0.00049 -0.00312 -0.09298 -0.09611 -2.52138 D201 2.69702 0.00027 0.01418 0.09763 0.11177 2.80879 D202 0.43707 -0.00288 0.01377 0.09457 0.10833 0.54540 D203 -1.80197 0.00104 0.01556 0.09466 0.11026 -1.69171 D204 -2.56672 0.00063 0.00963 0.00447 0.01409 -2.55263 D205 -0.42483 -0.00097 0.00766 -0.00256 0.00510 -0.41973 D206 1.78917 0.00001 0.00863 -0.00415 0.00449 1.79366 D207 -2.97206 -0.00388 -0.01673 0.01797 0.00125 -2.97081 D208 -0.79141 -0.00209 -0.01601 0.02732 0.01131 -0.78010 D209 1.48881 -0.00711 -0.01664 0.03124 0.01460 1.50341 Item Value Threshold Converged? Maximum Force 0.011915 0.002500 NO RMS Force 0.001403 0.001667 YES Maximum Displacement 0.534304 0.010000 NO RMS Displacement 0.114599 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.518058 -4.039106 4.392173 2 1 0 1.585526 -0.778177 -1.082390 3 1 0 -7.930295 1.646274 -1.936857 4 1 0 -5.760988 1.860327 -0.836704 5 1 0 -5.732244 -2.170582 0.275093 6 1 0 -9.210855 -0.462267 -1.278323 7 1 0 -8.269495 -0.852200 -2.703694 8 1 0 5.494429 1.247888 -1.325460 9 1 0 -3.140598 0.698341 -2.102247 10 1 0 3.795274 -0.428044 -1.457193 11 1 0 -3.539872 -1.517385 -1.189532 12 1 0 5.058638 1.872527 1.377568 13 1 0 -1.837755 1.347714 0.587447 14 1 0 4.520149 -1.430841 1.344108 15 1 0 -4.319996 -0.490034 1.297769 16 1 0 4.156942 3.311752 -0.414658 17 1 0 3.010037 2.040916 -0.920263 18 1 0 -3.409799 3.272732 -1.142938 19 1 0 -1.699215 2.941216 -1.521199 20 1 0 -1.700566 -4.115486 2.967417 21 1 0 -1.820800 -3.083586 1.570279 22 1 0 -9.481735 -4.215830 -1.277152 23 1 0 -9.518213 -2.661009 -2.029111 24 1 0 7.181197 0.068515 -0.462725 25 1 0 -0.550370 0.609763 -1.146367 26 1 0 -1.361087 -1.474816 -0.009563 27 6 0 2.036049 -3.612572 3.514632 28 6 0 1.528744 -1.405202 -0.205913 29 6 0 0.801698 -2.655622 1.366361 30 6 0 2.141388 -2.415495 1.666761 31 6 0 0.068562 -3.405408 2.314735 32 6 0 -7.453750 0.762808 -1.522048 33 6 0 -6.261848 0.906921 -0.927021 34 6 0 -6.230838 -1.378571 -0.276063 35 6 0 -7.433361 -1.627158 -0.844293 36 6 0 -7.973458 -2.996462 -0.655034 37 6 0 -8.172861 -0.562746 -1.638453 38 6 0 5.356154 0.673925 -0.397007 39 6 0 -2.494932 0.428484 -1.252388 40 6 0 4.530339 -0.615454 -0.667816 41 6 0 -3.139600 -0.755999 -0.508204 42 6 0 4.439650 1.412660 0.600518 43 6 0 -2.601200 1.521746 -0.179466 44 6 0 3.849359 -0.874601 0.682762 45 6 0 -4.263304 -0.052268 0.293063 46 6 0 3.560955 2.461022 -0.074631 47 6 0 -2.457618 2.926709 -0.734274 48 7 0 2.821200 -2.870600 2.723001 49 7 0 0.731509 -3.891241 3.385009 50 7 0 0.444617 -2.019385 0.186527 51 7 0 2.611826 -1.609887 0.631778 52 7 0 -5.587616 -0.165413 -0.332011 53 7 0 -1.252279 -3.663054 2.183233 54 7 0 -9.165100 -3.256599 -1.295554 55 8 0 6.752836 -3.324601 -2.313865 56 8 0 5.341023 -1.612138 -3.512454 57 8 0 1.003620 1.595876 2.333282 58 8 0 -0.970184 5.875364 1.226918 59 8 0 -7.431258 -3.855905 0.040069 60 8 0 7.441955 -0.810328 -2.160537 61 8 0 0.658864 1.622250 -0.205405 62 8 0 -0.058841 4.896636 -1.040445 63 8 0 3.590128 0.428856 1.206660 64 8 0 -3.898435 1.317499 0.397969 65 8 0 6.582156 0.411877 0.232935 66 8 0 -1.199557 0.188180 -1.742074 67 8 0 -2.234529 -1.312460 0.427743 68 8 0 5.293941 -1.777267 -1.021590 69 8 0 2.608017 3.003201 0.879274 70 8 0 -2.095886 3.888136 0.301057 71 8 0 0.258305 3.730808 1.290937 72 15 0 6.319408 -1.783569 -2.246310 73 15 0 1.122541 2.405095 0.963157 74 15 0 -0.682001 4.622038 0.268648 75 1 0 7.581497 -3.480507 -1.829653 76 1 0 5.825604 -1.306573 -4.298378 77 1 0 1.395368 2.043732 3.101713 78 1 0 -0.585146 6.676363 0.833425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0755915 0.0312228 0.0258937 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7642.6056671948 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63902993 A.U. after 12 cycles Convg = 0.6583D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007492200 RMS 0.000685224 Step number 56 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.98D-01 RLast= 4.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.16359 0.00080 0.00258 0.00335 0.00625 Eigenvalues --- 0.00647 0.00705 0.00893 0.01010 0.01283 Eigenvalues --- 0.01304 0.01461 0.01547 0.01838 0.01917 Eigenvalues --- 0.01988 0.02056 0.02165 0.02186 0.02232 Eigenvalues --- 0.02247 0.02291 0.02327 0.02346 0.02444 Eigenvalues --- 0.02504 0.02529 0.02594 0.02609 0.02725 Eigenvalues --- 0.02849 0.02867 0.02974 0.03074 0.03200 Eigenvalues --- 0.03430 0.03488 0.03527 0.03746 0.03875 Eigenvalues --- 0.04013 0.04079 0.04369 0.04469 0.04772 Eigenvalues --- 0.04851 0.04993 0.05030 0.05080 0.05095 Eigenvalues --- 0.05147 0.05251 0.05374 0.05488 0.05490 Eigenvalues --- 0.05546 0.05604 0.05652 0.05699 0.05803 Eigenvalues --- 0.05934 0.05948 0.05996 0.06326 0.06431 Eigenvalues --- 0.06681 0.06870 0.07120 0.07146 0.07595 Eigenvalues --- 0.07848 0.08080 0.08264 0.08524 0.08610 Eigenvalues --- 0.09937 0.10143 0.10622 0.11088 0.11275 Eigenvalues --- 0.11984 0.12153 0.12650 0.13320 0.13755 Eigenvalues --- 0.14248 0.14316 0.14519 0.14719 0.15259 Eigenvalues --- 0.15348 0.15432 0.15777 0.15927 0.15948 Eigenvalues --- 0.15966 0.15990 0.15999 0.16000 0.16005 Eigenvalues --- 0.16012 0.16029 0.16075 0.16166 0.16189 Eigenvalues --- 0.16547 0.16749 0.16900 0.17050 0.18297 Eigenvalues --- 0.18745 0.18932 0.19190 0.19438 0.19749 Eigenvalues --- 0.20189 0.20312 0.20656 0.21394 0.21512 Eigenvalues --- 0.21912 0.22028 0.22336 0.22650 0.23297 Eigenvalues --- 0.23473 0.23536 0.23583 0.23665 0.24113 Eigenvalues --- 0.24469 0.24906 0.24928 0.25005 0.25053 Eigenvalues --- 0.25180 0.25279 0.25475 0.25728 0.25817 Eigenvalues --- 0.26327 0.27199 0.27649 0.28039 0.28358 Eigenvalues --- 0.29164 0.29694 0.29996 0.33814 0.33925 Eigenvalues --- 0.34056 0.34087 0.34096 0.34236 0.34254 Eigenvalues --- 0.34287 0.34325 0.34346 0.34391 0.34457 Eigenvalues --- 0.34486 0.34560 0.34658 0.35763 0.36993 Eigenvalues --- 0.37435 0.38291 0.38650 0.39567 0.39865 Eigenvalues --- 0.40281 0.40852 0.40989 0.41639 0.42633 Eigenvalues --- 0.43443 0.44087 0.44424 0.45234 0.48390 Eigenvalues --- 0.48527 0.48805 0.48990 0.49687 0.50349 Eigenvalues --- 0.50601 0.50691 0.51152 0.51356 0.51990 Eigenvalues --- 0.52194 0.53117 0.53304 0.53970 0.54941 Eigenvalues --- 0.55429 0.56105 0.56418 0.57175 0.57568 Eigenvalues --- 0.58981 0.60890 0.61117 0.61358 0.61775 Eigenvalues --- 0.63545 0.64668 0.65294 0.71369 0.76676 Eigenvalues --- 0.76810 0.76857 0.78005 0.84452 0.91277 Eigenvalues --- 0.92414 0.93614 0.94632 0.96255 0.99214 Eigenvalues --- 0.99400 0.99603 1.00201 1.00707 1.01097 Eigenvalues --- 1.66254 4.52514 14.686531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.163586 Eigenvector: 1 R1 -0.00588 R2 -0.00037 R3 -0.00765 R4 -0.00734 R5 -0.00193 R6 0.00220 R7 -0.00043 R8 0.00811 R9 -0.00666 R10 0.00155 R11 0.00680 R12 -0.00404 R13 0.00535 R14 0.00140 R15 0.00323 R16 -0.00074 R17 0.00113 R18 -0.00002 R19 -0.00013 R20 -0.00530 R21 -0.00816 R22 -0.00824 R23 -0.00861 R24 0.00376 R25 -0.00179 R26 -0.01073 R27 0.00051 R28 0.00301 R29 0.00064 R30 -0.00015 R31 -0.00198 R32 -0.00882 R33 -0.01112 R34 0.00388 R35 -0.00621 R36 -0.00042 R37 -0.00351 R38 0.00203 R39 -0.00022 R40 -0.00407 R41 -0.00485 R42 -0.00463 R43 -0.00118 R44 0.00047 R45 -0.00875 R46 0.00021 R47 0.02051 R48 -0.00341 R49 -0.00944 R50 -0.00757 R51 -0.00258 R52 -0.04119 R53 0.01149 R54 0.00122 R55 -0.00175 R56 0.02400 R57 -0.02041 R58 -0.00491 R59 -0.02892 R60 -0.01136 R61 0.00186 R62 -0.00254 R63 -0.02267 R64 0.01279 R65 -0.00360 R66 0.01532 R67 -0.00605 R68 -0.00427 R69 -0.00562 R70 -0.00702 R71 0.00274 R72 -0.00459 R73 -0.00784 R74 -0.00535 R75 -0.00064 R76 -0.00170 R77 -0.00336 R78 0.00397 R79 0.01527 R80 -0.00779 R81 -0.00600 R82 0.01910 A1 -0.00013 A2 -0.00129 A3 0.00069 A4 -0.01050 A5 0.01715 A6 -0.00808 A7 0.00837 A8 0.00438 A9 -0.01600 A10 -0.00944 A11 -0.00571 A12 0.01510 A13 0.00018 A14 -0.01540 A15 0.01546 A16 0.00240 A17 0.00380 A18 -0.00623 A19 0.00010 A20 0.00692 A21 -0.00726 A22 0.02067 A23 -0.01456 A24 -0.00582 A25 0.00527 A26 -0.00481 A27 -0.00056 A28 0.00658 A29 -0.00651 A30 -0.00025 A31 0.00210 A32 -0.00392 A33 -0.00272 A34 0.00147 A35 -0.00608 A36 0.00865 A37 -0.00704 A38 -0.01447 A39 0.00708 A40 -0.00424 A41 0.02414 A42 -0.00703 A43 0.00857 A44 0.01171 A45 -0.03917 A46 -0.01316 A47 0.00654 A48 0.02865 A49 0.02358 A50 0.01996 A51 0.00663 A52 -0.01738 A53 -0.03682 A54 0.00438 A55 0.00307 A56 -0.00724 A57 0.00032 A58 -0.02961 A59 0.03076 A60 0.00052 A61 0.00308 A62 0.02046 A63 -0.01102 A64 -0.00573 A65 -0.00029 A66 -0.00759 A67 -0.02998 A68 -0.00619 A69 0.00196 A70 0.00755 A71 0.00877 A72 0.01770 A73 -0.00997 A74 -0.00464 A75 0.03220 A76 0.05105 A77 0.00002 A78 -0.06818 A79 -0.01981 A80 0.00171 A81 0.00657 A82 -0.02019 A83 0.02132 A84 0.01118 A85 0.00435 A86 0.00341 A87 0.03681 A88 -0.01389 A89 -0.01748 A90 -0.01100 A91 -0.00062 A92 0.01762 A93 -0.03945 A94 -0.05299 A95 0.01293 A96 0.06289 A97 0.00227 A98 -0.00422 A99 0.00313 A100 0.00686 A101 -0.01851 A102 0.00724 A103 0.01405 A104 0.02080 A105 -0.03480 A106 -0.00069 A107 -0.00186 A108 -0.01725 A109 0.01076 A110 0.01148 A111 0.01136 A112 0.00614 A113 0.00647 A114 -0.00082 A115 -0.00417 A116 0.00027 A117 -0.03735 A118 0.02343 A119 -0.00296 A120 0.05047 A121 -0.00793 A122 -0.05755 A123 -0.01942 A124 0.09781 A125 0.01775 A126 -0.00701 A127 -0.00884 A128 -0.01188 A129 0.00373 A130 0.00844 A131 -0.02123 A132 0.01732 A133 0.00117 A134 -0.00012 A135 0.04185 A136 -0.03974 A137 0.00412 A138 -0.03813 A139 -0.02525 A140 0.00530 A141 -0.02954 A142 0.08613 D1 0.02452 D2 -0.03747 D3 -0.02701 D4 0.03477 D5 0.02581 D6 -0.04331 D7 -0.05008 D8 -0.03585 D9 0.01812 D10 0.03235 D11 0.02064 D12 0.00730 D13 -0.02891 D14 -0.04225 D15 -0.02421 D16 -0.04672 D17 0.03791 D18 0.01540 D19 0.05261 D20 -0.00662 D21 0.00801 D22 0.02435 D23 0.01542 D24 -0.00338 D25 0.00186 D26 -0.01694 D27 -0.00000 D28 0.02143 D29 0.03615 D30 -0.00819 D31 0.01347 D32 -0.03087 D33 -0.00043 D34 -0.00837 D35 0.00452 D36 -0.00341 D37 0.01449 D38 0.01562 D39 0.01477 D40 0.00952 D41 0.01065 D42 0.00980 D43 -0.01132 D44 -0.01123 D45 -0.00388 D46 -0.00380 D47 0.01508 D48 0.02730 D49 -0.00758 D50 0.00463 D51 -0.01916 D52 -0.01755 D53 0.00329 D54 0.00489 D55 0.00309 D56 0.01184 D57 -0.00926 D58 -0.00051 D59 -0.00945 D60 -0.00669 D61 -0.01041 D62 0.00351 D63 0.00628 D64 0.00256 D65 0.04149 D66 -0.05131 D67 0.03293 D68 -0.05988 D69 0.01854 D70 -0.00605 D71 0.01901 D72 -0.00343 D73 -0.02802 D74 -0.00296 D75 -0.00379 D76 -0.02837 D77 -0.00332 D78 0.00022 D79 0.02472 D80 0.01179 D81 0.01701 D82 0.04151 D83 0.02857 D84 -0.00534 D85 0.01916 D86 0.00622 D87 -0.04770 D88 -0.03270 D89 -0.02925 D90 0.01915 D91 0.04413 D92 0.04635 D93 0.02927 D94 0.05425 D95 0.05647 D96 0.05897 D97 0.08395 D98 0.08617 D99 -0.05937 D100 -0.08419 D101 -0.05262 D102 -0.06704 D103 -0.09186 D104 -0.06029 D105 -0.08155 D106 -0.10638 D107 -0.07480 D108 -0.20401 D109 -0.21785 D110 -0.20890 D111 -0.03841 D112 -0.06148 D113 -0.00549 D114 -0.01135 D115 -0.03442 D116 0.02157 D117 -0.06145 D118 -0.08452 D119 -0.02852 D120 -0.02754 D121 -0.03736 D122 0.00316 D123 -0.04386 D124 -0.01840 D125 -0.03469 D126 -0.06113 D127 -0.03567 D128 -0.05196 D129 -0.04001 D130 -0.01455 D131 -0.03084 D132 0.05124 D133 0.02301 D134 0.04275 D135 0.09236 D136 0.09058 D137 0.05181 D138 0.07752 D139 0.07574 D140 0.03697 D141 0.08636 D142 0.08457 D143 0.04580 D144 -0.01175 D145 -0.01411 D146 -0.02552 D147 0.11710 D148 0.14081 D149 0.11886 D150 0.15517 D151 0.17889 D152 0.15694 D153 0.12692 D154 0.15064 D155 0.12868 D156 0.04614 D157 0.01703 D158 0.04125 D159 -0.09842 D160 -0.08063 D161 -0.08040 D162 -0.06261 D163 -0.09721 D164 -0.07942 D165 -0.00429 D166 -0.00862 D167 -0.03219 D168 0.06082 D169 0.05947 D170 0.02372 D171 0.02237 D172 0.04544 D173 0.04409 D174 0.01620 D175 0.02429 D176 0.02881 D177 -0.10205 D178 -0.11793 D179 -0.08235 D180 -0.09911 D181 -0.11477 D182 -0.13105 D183 0.00730 D184 0.01346 D185 0.01371 D186 -0.00476 D187 -0.00780 D188 -0.00169 D189 -0.03727 D190 -0.03493 D191 0.00273 D192 -0.10013 D193 -0.07777 D194 -0.15293 D195 0.11949 D196 0.13686 D197 0.12989 D198 0.06721 D199 0.08116 D200 0.05824 D201 0.19759 D202 0.22144 D203 0.18096 D204 0.07648 D205 0.07378 D206 0.06960 D207 -0.04327 D208 -0.07015 D209 -0.01465 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.81628 0.14177 -0.07367 0.04622 0.09495 DIIS coeff's: -0.14552 0.21865 -0.14050 -0.14241 -0.20102 DIIS coeff's: 0.26529 0.78691 -0.66696 Cosine: 0.169 > 0.000 Length: 4.084 GDIIS step was calculated using 13 of the last 56 vectors. Iteration 1 RMS(Cart)= 0.04956740 RMS(Int)= 0.00056265 Iteration 2 RMS(Cart)= 0.00127482 RMS(Int)= 0.00021498 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00021498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05654 -0.00006 -0.00010 -0.00005 -0.00015 2.05639 R2 2.03933 0.00005 -0.00038 0.00053 0.00015 2.03948 R3 2.05248 -0.00006 -0.00015 0.00006 -0.00009 2.05240 R4 2.04230 0.00010 -0.00009 0.00024 0.00015 2.04245 R5 2.05246 -0.00023 -0.00021 -0.00015 -0.00035 2.05211 R6 2.08489 0.00011 -0.00015 0.00042 0.00027 2.08517 R7 2.09398 -0.00009 -0.00004 -0.00007 -0.00011 2.09387 R8 2.07920 -0.00016 0.00004 -0.00031 -0.00027 2.07892 R9 2.08039 -0.00028 -0.00038 0.00020 -0.00018 2.08021 R10 2.06885 -0.00002 -0.00010 0.00023 0.00013 2.06898 R11 2.07365 0.00014 0.00013 0.00014 0.00027 2.07392 R12 2.06874 0.00000 -0.00000 0.00007 0.00006 2.06880 R13 2.07121 0.00024 0.00045 0.00018 0.00062 2.07183 R14 2.06728 0.00010 -0.00000 0.00030 0.00030 2.06758 R15 2.07379 -0.00010 -0.00000 -0.00044 -0.00044 2.07335 R16 2.06540 -0.00009 0.00002 -0.00052 -0.00050 2.06490 R17 2.06586 0.00011 0.00000 0.00059 0.00059 2.06645 R18 2.06438 0.00004 -0.00008 0.00033 0.00024 2.06462 R19 2.06546 0.00010 -0.00006 0.00040 0.00034 2.06580 R20 1.90909 0.00020 -0.00002 0.00036 0.00034 1.90943 R21 1.92224 -0.00033 -0.00007 -0.00007 -0.00014 1.92210 R22 1.90920 -0.00016 0.00004 -0.00017 -0.00013 1.90907 R23 1.90621 -0.00017 0.00007 -0.00014 -0.00007 1.90615 R24 1.85221 -0.00014 0.00001 -0.00050 -0.00049 1.85173 R25 1.84579 0.00007 -0.00019 0.00082 0.00063 1.84642 R26 1.87121 -0.00111 0.00078 -0.00291 -0.00212 1.86908 R27 2.53087 0.00036 0.00018 -0.00022 -0.00004 2.53083 R28 2.53271 0.00017 0.00012 -0.00029 -0.00018 2.53254 R29 2.46865 -0.00050 0.00021 0.00008 0.00027 2.46892 R30 2.61622 0.00002 -0.00042 0.00093 0.00057 2.61679 R31 2.63389 0.00005 -0.00005 -0.00001 -0.00008 2.63382 R32 2.67186 -0.00094 -0.00035 0.00016 -0.00020 2.67167 R33 2.62142 -0.00023 -0.00030 0.00082 0.00044 2.62186 R34 2.52468 -0.00029 -0.00017 -0.00034 -0.00049 2.52419 R35 2.63311 -0.00057 -0.00049 0.00014 -0.00029 2.63281 R36 2.55009 -0.00044 -0.00011 -0.00033 -0.00045 2.54964 R37 2.55518 0.00012 0.00030 0.00006 0.00036 2.55554 R38 2.53213 -0.00007 -0.00015 0.00014 -0.00001 2.53212 R39 2.85828 0.00005 -0.00022 0.00005 -0.00009 2.85819 R40 2.64462 -0.00030 0.00031 -0.00097 -0.00075 2.64387 R41 2.55689 -0.00020 0.00001 -0.00010 -0.00009 2.55680 R42 2.59699 0.00001 0.00060 -0.00078 -0.00027 2.59673 R43 2.80452 -0.00066 -0.00050 -0.00076 -0.00126 2.80326 R44 2.87246 0.00001 -0.00025 0.00024 0.00008 2.87253 R45 2.60340 0.00034 0.00055 0.00020 0.00075 2.60415 R46 2.32658 0.00037 0.00006 0.00022 0.00028 2.32686 R47 2.93839 -0.00011 -0.00118 0.00360 0.00248 2.94087 R48 2.91580 0.00007 0.00075 -0.00126 -0.00038 2.91542 R49 2.65140 0.00085 0.00088 -0.00073 0.00015 2.65155 R50 2.91067 0.00106 0.00077 0.00048 0.00115 2.91182 R51 2.90162 0.00105 -0.00036 0.00162 0.00172 2.90334 R52 2.65608 0.00016 0.00086 -0.00134 -0.00049 2.65559 R53 2.89995 -0.00086 0.00041 -0.00174 -0.00146 2.89849 R54 2.71099 -0.00025 -0.00102 0.00122 0.00020 2.71119 R55 2.92754 -0.00019 0.00092 -0.00120 -0.00084 2.92670 R56 2.67568 -0.00111 -0.00163 0.00039 -0.00124 2.67444 R57 2.88268 0.00017 -0.00011 0.00279 0.00268 2.88536 R58 2.71027 -0.00037 0.00006 -0.00007 0.00003 2.71030 R59 2.86737 0.00056 0.00200 -0.00369 -0.00169 2.86569 R60 2.71093 -0.00041 0.00019 -0.00064 -0.00004 2.71089 R61 2.72195 -0.00055 -0.00025 0.00100 0.00075 2.72270 R62 2.69951 -0.00016 -0.00055 0.00013 -0.00053 2.69898 R63 2.77560 0.00017 0.00148 -0.00161 -0.00013 2.77547 R64 2.68607 0.00086 0.00045 0.00174 0.00200 2.68807 R65 2.74628 -0.00104 -0.00139 -0.00017 -0.00155 2.74472 R66 2.75609 0.00085 0.00005 -0.00004 0.00001 2.75610 R67 3.02781 -0.00015 -0.00017 -0.00067 -0.00083 3.02698 R68 1.83746 -0.00018 -0.00015 -0.00024 -0.00039 1.83707 R69 3.04108 -0.00126 -0.00060 -0.00131 -0.00192 3.03916 R70 1.83786 -0.00021 -0.00024 -0.00000 -0.00024 1.83762 R71 3.01541 0.00008 -0.00045 0.00000 -0.00045 3.01496 R72 1.83656 -0.00002 -0.00007 -0.00024 -0.00031 1.83626 R73 3.03073 -0.00036 0.00047 -0.00234 -0.00187 3.02886 R74 1.83672 -0.00012 -0.00028 0.00015 -0.00012 1.83660 R75 2.81224 -0.00013 -0.00035 0.00049 0.00013 2.81238 R76 2.79870 -0.00100 -0.00069 0.00027 -0.00043 2.79827 R77 2.78852 -0.00013 0.00018 -0.00032 -0.00013 2.78839 R78 3.01857 0.00145 0.00021 0.00052 0.00073 3.01930 R79 3.03029 -0.00038 -0.00226 0.00352 0.00126 3.03154 R80 3.01098 0.00079 -0.00020 -0.00044 -0.00064 3.01034 R81 3.05403 0.00122 0.00194 -0.00409 -0.00215 3.05188 R82 3.11865 -0.00002 -0.00176 0.00216 0.00040 3.11905 A1 2.01985 0.00008 0.00004 0.00053 0.00058 2.02043 A2 2.01264 -0.00011 -0.00000 -0.00027 -0.00027 2.01237 A3 2.25061 0.00003 -0.00006 -0.00027 -0.00035 2.25027 A4 2.16618 0.00014 0.00016 0.00016 0.00025 2.16643 A5 2.13669 -0.00050 -0.00012 -0.00109 -0.00128 2.13541 A6 1.98009 0.00037 -0.00003 0.00112 0.00119 1.98128 A7 2.03218 0.00005 0.00014 -0.00100 -0.00088 2.03130 A8 1.93019 0.00068 -0.00002 0.00087 0.00081 1.93100 A9 2.31888 -0.00073 -0.00011 0.00053 0.00040 2.31928 A10 2.21529 -0.00007 -0.00012 0.00065 0.00048 2.21577 A11 1.83800 -0.00055 0.00005 -0.00001 0.00015 1.83815 A12 2.22989 0.00062 0.00006 -0.00062 -0.00062 2.22927 A13 2.05802 0.00049 0.00007 0.00115 0.00120 2.05922 A14 2.14401 -0.00082 -0.00061 0.00098 0.00038 2.14439 A15 2.08109 0.00033 0.00055 -0.00210 -0.00154 2.07955 A16 2.06280 0.00003 0.00029 -0.00037 -0.00007 2.06273 A17 2.06560 -0.00002 0.00001 -0.00009 -0.00007 2.06554 A18 2.15476 -0.00002 -0.00031 0.00045 0.00013 2.15489 A19 2.14626 0.00018 -0.00017 0.00054 0.00048 2.14674 A20 2.00111 0.00002 0.00005 0.00006 0.00022 2.00133 A21 2.13523 -0.00020 0.00019 -0.00075 -0.00073 2.13450 A22 2.07960 -0.00015 -0.00080 0.00096 0.00026 2.07985 A23 2.03703 0.00013 0.00076 -0.00115 -0.00030 2.03673 A24 2.16647 0.00002 0.00005 0.00014 0.00001 2.16648 A25 2.02572 -0.00009 0.00096 -0.00144 -0.00048 2.02524 A26 2.12133 -0.00024 -0.00029 -0.00040 -0.00070 2.12062 A27 2.13610 0.00033 -0.00066 0.00188 0.00121 2.13731 A28 2.01497 0.00036 -0.00019 0.00134 0.00114 2.01612 A29 2.16013 -0.00021 0.00019 -0.00063 -0.00045 2.15968 A30 2.10785 -0.00014 -0.00001 -0.00058 -0.00060 2.10725 A31 1.82920 0.00006 0.00050 -0.00030 0.00021 1.82941 A32 1.92023 -0.00012 -0.00024 -0.00025 -0.00051 1.91972 A33 1.92938 -0.00004 -0.00007 -0.00025 -0.00034 1.92904 A34 1.92237 -0.00007 -0.00020 -0.00023 -0.00047 1.92190 A35 1.94096 -0.00003 -0.00009 0.00028 0.00015 1.94110 A36 1.92003 0.00018 0.00011 0.00069 0.00090 1.92093 A37 1.93088 -0.00021 0.00030 -0.00027 -0.00012 1.93076 A38 1.95027 0.00007 0.00089 -0.00204 -0.00126 1.94902 A39 1.94602 -0.00008 -0.00082 -0.00040 -0.00112 1.94490 A40 1.76618 0.00010 0.00070 0.00101 0.00217 1.76835 A41 1.96860 0.00011 -0.00034 0.00014 -0.00027 1.96833 A42 1.89461 0.00004 -0.00060 0.00165 0.00088 1.89549 A43 1.89232 -0.00023 -0.00055 0.00262 0.00222 1.89454 A44 1.90107 -0.00006 -0.00035 0.00155 0.00129 1.90236 A45 1.88965 0.00006 0.00116 -0.00004 0.00095 1.89060 A46 1.75277 0.00019 0.00256 -0.00397 -0.00232 1.75044 A47 2.00710 -0.00029 -0.00040 -0.00195 -0.00200 2.00510 A48 2.01414 0.00031 -0.00237 0.00192 -0.00002 2.01412 A49 1.91794 -0.00016 0.00009 0.00260 0.00264 1.92059 A50 1.94501 -0.00034 -0.00103 -0.00005 -0.00116 1.94385 A51 1.89464 0.00004 -0.00088 0.00163 0.00082 1.89545 A52 1.79510 -0.00001 0.00146 -0.00175 -0.00003 1.79507 A53 2.01729 0.00042 0.00060 -0.00075 -0.00025 2.01704 A54 1.89281 0.00002 -0.00022 -0.00194 -0.00226 1.89055 A55 1.96738 -0.00024 -0.00197 0.00315 0.00175 1.96912 A56 1.95168 0.00018 0.00164 -0.00273 -0.00052 1.95116 A57 1.95078 -0.00019 -0.00031 0.00066 0.00001 1.95079 A58 1.77640 -0.00039 -0.00072 0.00157 -0.00078 1.77562 A59 1.93271 0.00091 0.00111 -0.00073 0.00069 1.93340 A60 1.87579 -0.00027 0.00043 -0.00216 -0.00135 1.87444 A61 1.90092 -0.00040 -0.00158 0.00309 0.00144 1.90235 A62 1.92961 -0.00031 -0.00220 -0.00104 -0.00316 1.92644 A63 1.89978 0.00070 -0.00035 0.00109 0.00062 1.90040 A64 1.96606 0.00187 0.00144 0.00157 0.00289 1.96895 A65 1.87197 -0.00011 0.00127 -0.00206 -0.00046 1.87151 A66 1.89365 -0.00177 0.00147 -0.00270 -0.00130 1.89235 A67 1.90463 -0.00050 0.00109 -0.00441 -0.00340 1.90123 A68 1.91448 0.00035 0.00066 0.00160 0.00221 1.91669 A69 1.90246 0.00028 0.00313 -0.00069 0.00249 1.90495 A70 1.97929 0.00102 0.00028 -0.00074 -0.00016 1.97912 A71 1.81571 -0.00015 -0.00141 0.00168 -0.00015 1.81556 A72 1.94397 -0.00104 -0.00360 0.00240 -0.00107 1.94290 A73 1.92391 0.00009 -0.00060 0.00062 0.00006 1.92397 A74 1.86362 0.00094 -0.00060 -0.00141 -0.00199 1.86163 A75 1.93212 -0.00024 -0.00062 0.00152 0.00091 1.93303 A76 2.02229 -0.00113 -0.00091 0.00126 0.00027 2.02256 A77 1.82266 0.00036 0.00109 -0.00181 -0.00067 1.82199 A78 1.89954 -0.00006 0.00171 -0.00006 0.00159 1.90113 A79 1.90688 -0.00038 -0.00100 0.00056 -0.00015 1.90673 A80 1.88843 0.00008 0.00293 -0.00437 -0.00175 1.88668 A81 1.90722 0.00036 0.00047 0.00282 0.00374 1.91096 A82 1.98111 0.00057 -0.00002 0.00170 0.00228 1.98339 A83 1.86474 0.00038 0.00129 0.00016 -0.00005 1.86469 A84 1.91462 -0.00100 -0.00372 -0.00066 -0.00388 1.91074 A85 1.91057 -0.00006 -0.00108 0.00001 -0.00105 1.90952 A86 1.93748 0.00086 -0.00112 0.00206 0.00098 1.93846 A87 1.84562 -0.00035 -0.00070 -0.00202 -0.00270 1.84292 A88 1.94824 -0.00107 -0.00104 -0.00228 -0.00335 1.94489 A89 1.89722 0.00047 0.00306 -0.00193 0.00105 1.89827 A90 1.92154 0.00019 0.00106 0.00410 0.00513 1.92667 A91 1.90844 -0.00014 0.00079 -0.00162 -0.00086 1.90758 A92 1.92580 -0.00064 -0.00185 0.00226 0.00041 1.92620 A93 1.84724 0.00013 0.00043 -0.00050 -0.00003 1.84721 A94 1.91899 0.00094 0.00165 -0.00122 0.00039 1.91938 A95 1.90736 0.00086 -0.00177 0.00609 0.00426 1.91162 A96 1.95443 -0.00117 0.00079 -0.00489 -0.00411 1.95032 A97 1.93663 -0.00012 0.00003 0.00034 0.00037 1.93700 A98 2.07148 -0.00038 -0.00012 -0.00017 -0.00032 2.07116 A99 1.83125 -0.00065 -0.00010 -0.00133 -0.00144 1.82981 A100 1.84501 0.00014 0.00011 -0.00069 -0.00076 1.84425 A101 2.23710 -0.00267 -0.00103 -0.00284 -0.00434 2.23277 A102 2.16388 0.00243 0.00221 -0.00062 0.00117 2.16506 A103 2.05808 0.00027 -0.00090 0.00184 0.00139 2.05947 A104 2.16072 -0.00065 -0.00303 0.00259 0.00042 2.16115 A105 2.06313 0.00038 0.00029 -0.00221 -0.00104 2.06209 A106 2.06560 0.00008 -0.00173 -0.00069 -0.00247 2.06313 A107 2.03008 0.00074 0.00010 -0.00129 -0.00123 2.02885 A108 2.08981 -0.00125 -0.00189 -0.00381 -0.00574 2.08407 A109 2.05344 -0.00011 -0.00278 0.00094 -0.00144 2.05200 A110 2.02851 -0.00014 -0.00294 0.00108 -0.00149 2.02702 A111 2.12870 0.00007 -0.00350 0.00296 -0.00017 2.12853 A112 1.94309 0.00003 0.00064 -0.00025 0.00039 1.94349 A113 1.94587 0.00028 0.00038 0.00208 0.00245 1.94833 A114 1.99893 0.00013 -0.00000 0.00124 0.00123 2.00016 A115 1.90810 0.00061 0.00011 0.00415 0.00426 1.91236 A116 1.94273 -0.00004 -0.00119 0.00177 0.00098 1.94370 A117 1.91731 0.00011 0.00351 -0.00303 -0.00130 1.91601 A118 1.85544 0.00072 0.00171 -0.00014 0.00157 1.85701 A119 1.90315 0.00020 -0.00161 0.00288 0.00127 1.90442 A120 1.91384 0.00093 -0.00004 0.00350 0.00346 1.91729 A121 2.13410 -0.00017 -0.00059 -0.00098 -0.00157 2.13252 A122 2.09742 0.00192 -0.00318 0.00875 0.00557 2.10299 A123 2.10515 0.00749 0.00093 0.00959 0.01052 2.11567 A124 2.24215 -0.00335 -0.00649 0.00338 -0.00312 2.23904 A125 1.80673 0.00009 -0.00056 0.00186 0.00130 1.80803 A126 2.01238 0.00017 0.00090 -0.00111 -0.00021 2.01217 A127 1.78215 -0.00006 0.00005 -0.00029 -0.00024 1.78191 A128 2.02003 0.00004 0.00009 0.00078 0.00087 2.02090 A129 1.78495 -0.00005 0.00016 -0.00159 -0.00143 1.78352 A130 2.02359 -0.00018 -0.00071 0.00034 -0.00037 2.02322 A131 1.96720 0.00094 0.00376 -0.00205 0.00171 1.96890 A132 1.87875 0.00019 -0.00302 0.00800 0.00497 1.88371 A133 1.77419 0.00017 0.00190 -0.00223 -0.00035 1.77384 A134 2.03299 -0.00123 -0.00111 -0.00493 -0.00607 2.02692 A135 2.01110 -0.00027 -0.00349 0.00433 0.00082 2.01192 A136 1.77218 0.00031 0.00218 -0.00244 -0.00032 1.77186 A137 2.04939 -0.00037 -0.00275 0.00322 0.00046 2.04985 A138 1.76028 -0.00109 0.00564 -0.00819 -0.00256 1.75772 A139 1.72570 0.00020 -0.00198 0.00355 0.00160 1.72730 A140 2.06974 0.00038 -0.00213 0.00372 0.00158 2.07132 A141 1.99262 -0.00100 0.00108 -0.00369 -0.00260 1.99001 A142 1.81755 0.00206 0.00072 0.00098 0.00169 1.81924 D1 3.12257 0.00006 0.00028 0.00483 0.00511 3.12767 D2 -0.03423 -0.00008 -0.00163 0.00435 0.00272 -0.03151 D3 -3.13217 -0.00015 -0.00107 -0.00392 -0.00500 -3.13717 D4 0.02457 -0.00001 0.00083 -0.00345 -0.00263 0.02194 D5 -3.09931 -0.00021 0.00025 -0.00843 -0.00814 -3.10744 D6 0.01951 -0.00001 0.00061 0.00102 0.00165 0.02116 D7 3.09752 0.00033 0.00040 0.00707 0.00745 3.10497 D8 0.24054 0.00015 -0.00132 0.02255 0.02130 0.26185 D9 -0.02173 0.00012 0.00007 -0.00222 -0.00216 -0.02389 D10 -2.87871 -0.00005 -0.00164 0.01326 0.01169 -2.86702 D11 0.05912 -0.00012 0.00164 -0.01050 -0.00884 0.05028 D12 -3.08655 0.00025 0.00191 -0.00785 -0.00594 -3.09249 D13 -3.14046 -0.00017 0.00088 -0.00454 -0.00367 3.13906 D14 -0.00295 0.00020 0.00114 -0.00190 -0.00076 -0.00371 D15 -0.06558 -0.00001 -0.00242 0.01070 0.00828 -0.05731 D16 3.08906 -0.00037 -0.00438 0.00841 0.00402 3.09308 D17 -3.13309 -0.00002 -0.00144 0.00310 0.00166 -3.13143 D18 0.02155 -0.00038 -0.00340 0.00081 -0.00259 0.01896 D19 -0.00981 -0.00012 -0.00109 0.00060 -0.00050 -0.01031 D20 3.06093 -0.00013 -0.00205 0.00781 0.00577 3.06670 D21 -0.01073 0.00016 0.00028 0.00309 0.00337 -0.00735 D22 3.13585 -0.00029 -0.00005 -0.00014 -0.00017 3.13567 D23 0.01384 -0.00019 -0.00073 0.00236 0.00165 0.01549 D24 2.88600 -0.00106 0.00007 -0.01275 -0.01264 2.87335 D25 -3.13188 0.00018 -0.00045 0.00504 0.00459 -3.12729 D26 -0.25973 -0.00069 0.00035 -0.01008 -0.00971 -0.26943 D27 0.02960 0.00007 0.00136 -0.00467 -0.00332 0.02628 D28 -3.12455 0.00040 0.00325 -0.00245 0.00079 -3.12376 D29 -3.02315 0.00091 0.00762 0.01198 0.01958 -3.00357 D30 -0.34924 -0.00001 -0.00048 -0.00114 -0.00161 -0.35084 D31 0.13165 0.00054 0.00564 0.00963 0.01526 0.14691 D32 2.80557 -0.00038 -0.00246 -0.00348 -0.00593 2.79964 D33 0.00782 -0.00003 -0.00016 -0.00076 -0.00090 0.00692 D34 3.11089 -0.00001 0.00360 -0.00566 -0.00208 3.10881 D35 -3.12701 -0.00000 -0.00175 0.00214 0.00044 -3.12656 D36 -0.02394 0.00001 0.00201 -0.00275 -0.00073 -0.02467 D37 -0.88323 -0.00004 0.00147 -0.00478 -0.00329 -0.88651 D38 1.12472 -0.00007 0.00182 -0.00542 -0.00360 1.12112 D39 -3.01287 -0.00004 0.00165 -0.00476 -0.00312 -3.01599 D40 2.25159 -0.00007 0.00306 -0.00769 -0.00464 2.24696 D41 -2.02365 -0.00010 0.00341 -0.00833 -0.00495 -2.02860 D42 0.12195 -0.00006 0.00323 -0.00767 -0.00447 0.11748 D43 3.01814 0.00008 -0.00405 0.00961 0.00552 3.02366 D44 -0.06870 0.00000 0.02348 -0.03897 -0.01537 -0.08407 D45 -0.08788 0.00007 -0.00752 0.01411 0.00659 -0.08129 D46 3.10846 -0.00001 0.02001 -0.03447 -0.01429 3.09417 D47 0.00069 0.00004 -0.00071 0.00323 0.00257 0.00326 D48 -3.13151 -0.00007 -0.00090 -0.00056 -0.00139 -3.13289 D49 -3.12548 0.00012 -0.00213 0.00728 0.00516 -3.12031 D50 0.02551 0.00001 -0.00232 0.00348 0.00121 0.02672 D51 -3.03953 0.00001 0.00634 -0.01061 -0.00433 -3.04386 D52 0.05044 0.00005 -0.02012 0.03534 0.01539 0.06583 D53 0.08698 -0.00007 0.00772 -0.01455 -0.00686 0.08013 D54 -3.10623 -0.00003 -0.01874 0.03140 0.01286 -3.09337 D55 -3.08609 -0.00018 -0.00101 -0.00477 -0.00577 -3.09186 D56 0.07835 -0.00040 0.00001 -0.01079 -0.01078 0.06757 D57 0.04602 -0.00008 -0.00082 -0.00094 -0.00178 0.04424 D58 -3.07273 -0.00029 0.00020 -0.00697 -0.00679 -3.07952 D59 -2.24589 0.00012 -0.00283 0.00739 0.00454 -2.24135 D60 2.01295 0.00008 -0.00334 0.00775 0.00440 2.01736 D61 -0.12168 0.00006 -0.00310 0.00738 0.00428 -0.11741 D62 0.90570 0.00000 -0.00303 0.00337 0.00034 0.90604 D63 -1.11864 -0.00004 -0.00355 0.00373 0.00020 -1.11844 D64 3.02991 -0.00005 -0.00330 0.00335 0.00007 3.02998 D65 3.00524 -0.00026 -0.00671 0.00283 -0.00395 3.00130 D66 0.27331 0.00025 0.01532 -0.01074 0.00465 0.27796 D67 -0.15845 -0.00006 -0.00769 0.00866 0.00090 -0.15755 D68 -2.89039 0.00045 0.01434 -0.00491 0.00950 -2.88089 D69 -0.58596 -0.00015 0.00646 -0.00005 0.00640 -0.57956 D70 -2.65884 0.00032 0.00682 -0.00024 0.00655 -2.65230 D71 1.56527 0.00009 0.00583 0.00368 0.00945 1.57472 D72 1.48322 -0.00011 0.00800 -0.00197 0.00607 1.48929 D73 -0.58966 0.00037 0.00837 -0.00217 0.00621 -0.58345 D74 -2.64874 0.00013 0.00737 0.00175 0.00912 -2.63962 D75 -2.77914 0.00004 0.00756 0.00057 0.00819 -2.77094 D76 1.43117 0.00051 0.00792 0.00038 0.00834 1.43950 D77 -0.62791 0.00027 0.00693 0.00430 0.01124 -0.61667 D78 -1.78723 0.00022 -0.00923 -0.00166 -0.01080 -1.79803 D79 0.36017 0.00081 -0.01219 0.00030 -0.01185 0.34833 D80 2.44259 -0.00034 -0.00865 -0.00345 -0.01205 2.43054 D81 2.44082 0.00038 -0.01037 -0.00103 -0.01132 2.42951 D82 -1.69496 0.00096 -0.01333 0.00093 -0.01236 -1.70732 D83 0.38746 -0.00018 -0.00980 -0.00282 -0.01257 0.37489 D84 0.36597 0.00019 -0.01009 -0.00237 -0.01244 0.35353 D85 2.51337 0.00077 -0.01306 -0.00041 -0.01349 2.49989 D86 -1.68739 -0.00037 -0.00952 -0.00416 -0.01369 -1.70109 D87 -0.84021 0.00014 0.00385 -0.00522 -0.00137 -0.84157 D88 1.34477 -0.00011 0.00335 -0.00577 -0.00263 1.34214 D89 -2.99596 0.00009 0.00368 -0.00352 0.00036 -2.99560 D90 0.74172 -0.00022 0.00423 -0.00005 0.00412 0.74584 D91 -1.35155 -0.00008 0.00363 0.00072 0.00437 -1.34718 D92 2.94172 0.00006 0.00318 0.00268 0.00604 2.94776 D93 2.73370 -0.00028 0.00475 0.00081 0.00530 2.73900 D94 0.64043 -0.00014 0.00415 0.00159 0.00555 0.64598 D95 -1.34948 -0.00000 0.00370 0.00355 0.00721 -1.34226 D96 -1.37578 0.00007 0.00342 -0.00064 0.00258 -1.37319 D97 2.81414 0.00021 0.00281 0.00013 0.00284 2.81697 D98 0.82423 0.00035 0.00236 0.00209 0.00450 0.82873 D99 -2.97490 -0.00000 0.00381 -0.00511 -0.00145 -2.97635 D100 -0.83517 0.00078 0.00570 -0.00680 -0.00121 -0.83638 D101 1.27974 -0.00002 0.00045 -0.00318 -0.00271 1.27703 D102 1.32296 0.00019 0.00340 -0.00676 -0.00333 1.31963 D103 -2.82049 0.00097 0.00529 -0.00846 -0.00309 -2.82358 D104 -0.70558 0.00017 0.00003 -0.00484 -0.00458 -0.71016 D105 -0.84591 0.00025 0.00342 -0.00262 0.00078 -0.84513 D106 1.29382 0.00103 0.00532 -0.00431 0.00101 1.29484 D107 -2.87445 0.00022 0.00006 -0.00069 -0.00048 -2.87493 D108 2.38468 0.00055 0.01343 -0.01232 0.00111 2.38579 D109 -1.77956 0.00010 0.01333 -0.01028 0.00334 -1.77621 D110 0.24958 0.00037 0.01463 -0.01564 -0.00130 0.24828 D111 2.75293 -0.00002 -0.00371 0.00184 -0.00191 2.75102 D112 0.63456 -0.00052 -0.00179 0.00230 0.00049 0.63505 D113 -1.45438 -0.00005 -0.00412 0.00293 -0.00118 -1.45557 D114 -1.47639 -0.00037 -0.00326 0.00388 0.00063 -1.47576 D115 2.68843 -0.00087 -0.00135 0.00434 0.00302 2.69145 D116 0.59948 -0.00041 -0.00367 0.00496 0.00136 0.60083 D117 0.66843 0.00012 -0.00188 0.00110 -0.00078 0.66765 D118 -1.44994 -0.00038 0.00004 0.00156 0.00161 -1.44832 D119 2.74430 0.00008 -0.00229 0.00219 -0.00006 2.74424 D120 1.19922 0.00059 -0.00832 -0.00038 -0.00869 1.19053 D121 -0.96423 0.00047 -0.00817 -0.00460 -0.01267 -0.97691 D122 -2.96813 0.00022 -0.01021 -0.00063 -0.01094 -2.97907 D123 1.74306 -0.00007 -0.00498 -0.00637 -0.01104 1.73202 D124 -0.36611 -0.00027 -0.00800 -0.00232 -0.01021 -0.37632 D125 -2.47880 0.00037 -0.00421 -0.00265 -0.00672 -2.48552 D126 -2.43584 -0.00049 -0.00691 -0.00304 -0.00969 -2.44553 D127 1.73818 -0.00070 -0.00993 0.00101 -0.00887 1.72932 D128 -0.37451 -0.00005 -0.00614 0.00068 -0.00537 -0.37988 D129 -0.40405 0.00024 -0.00588 -0.00399 -0.00980 -0.41385 D130 -2.51321 0.00004 -0.00890 0.00006 -0.00898 -2.52219 D131 1.65728 0.00068 -0.00511 -0.00027 -0.00548 1.65180 D132 1.35066 0.00033 0.00392 0.01151 0.01542 1.36608 D133 -0.85858 0.00008 0.00591 0.00741 0.01257 -0.84601 D134 -2.78486 0.00025 0.00605 0.00704 0.01386 -2.77101 D135 0.90432 0.00057 0.01281 -0.03536 -0.02253 0.88178 D136 3.04115 0.00034 0.00996 -0.03548 -0.02554 3.01561 D137 -1.13332 0.00036 0.01364 -0.03664 -0.02296 -1.15628 D138 -1.22698 0.00000 0.01548 -0.03970 -0.02411 -1.25109 D139 0.90986 -0.00023 0.01262 -0.03983 -0.02713 0.88273 D140 3.01858 -0.00021 0.01631 -0.04099 -0.02454 2.99403 D141 2.98643 0.00015 0.01200 -0.03632 -0.02444 2.96199 D142 -1.15992 -0.00007 0.00914 -0.03644 -0.02745 -1.18737 D143 0.94880 -0.00005 0.01283 -0.03760 -0.02487 0.92393 D144 -2.07196 0.00001 0.00929 0.00356 0.01283 -2.05914 D145 -0.01786 -0.00015 0.00795 0.00666 0.01460 -0.00325 D146 2.11047 0.00102 0.01126 0.00578 0.01705 2.12752 D147 -2.71054 0.00017 0.02976 -0.05226 -0.02250 -2.73304 D148 1.46619 0.00015 0.02897 -0.05091 -0.02194 1.44425 D149 -0.65776 -0.00082 0.02969 -0.05450 -0.02485 -0.68262 D150 1.43837 -0.00014 0.02763 -0.04722 -0.01962 1.41875 D151 -0.66808 -0.00017 0.02684 -0.04587 -0.01907 -0.68715 D152 -2.79204 -0.00113 0.02755 -0.04946 -0.02198 -2.81401 D153 -0.60278 0.00008 0.03183 -0.05050 -0.01859 -0.62137 D154 -2.70924 0.00006 0.03104 -0.04915 -0.01804 -2.72727 D155 1.44999 -0.00091 0.03175 -0.05274 -0.02095 1.42904 D156 -1.53350 0.00025 -0.00643 0.01084 0.00430 -1.52920 D157 0.49656 -0.00028 -0.00452 0.00631 0.00144 0.49800 D158 2.63489 0.00029 -0.00702 0.00777 0.00057 2.63546 D159 -2.97523 -0.00012 0.00129 -0.02547 -0.02412 -2.99935 D160 0.49839 0.00022 -0.00006 -0.00730 -0.00742 0.49098 D161 -0.82493 -0.00004 -0.00055 -0.02489 -0.02540 -0.85033 D162 2.64870 0.00031 -0.00190 -0.00672 -0.00870 2.64000 D163 1.22166 -0.00033 0.00143 -0.02645 -0.02494 1.19672 D164 -1.58790 0.00002 0.00009 -0.00828 -0.00824 -1.59613 D165 1.70038 0.00049 -0.00266 -0.00767 -0.01036 1.69001 D166 -0.36991 0.00030 -0.00228 -0.00813 -0.01051 -0.38042 D167 -2.53969 0.00146 -0.00271 -0.00854 -0.01130 -2.55099 D168 2.25065 0.00041 -0.03851 0.10124 0.06277 2.31342 D169 -0.83605 0.00033 -0.01074 0.05241 0.04179 -0.79426 D170 -1.91302 0.00035 -0.03768 0.09995 0.06282 -1.85020 D171 1.28347 0.00028 -0.00990 0.05113 0.04183 1.32530 D172 0.17142 0.00051 -0.03860 0.10081 0.06152 0.23294 D173 -2.91528 0.00043 -0.01082 0.05198 0.04053 -2.87474 D174 1.98820 0.00014 0.00647 -0.00207 0.00427 1.99246 D175 -0.07291 0.00019 0.00668 -0.00432 0.00249 -0.07042 D176 -2.22735 -0.00014 0.00809 -0.00610 0.00207 -2.22529 D177 2.51775 0.00135 -0.00677 0.01896 0.01220 2.52995 D178 0.46781 0.00138 -0.00662 0.02096 0.01433 0.48214 D179 -1.67125 0.00227 -0.00790 0.02244 0.01453 -1.65672 D180 -2.19064 0.00109 0.01121 -0.01266 -0.00145 -2.19209 D181 -0.13726 0.00144 0.01144 -0.01176 -0.00032 -0.13758 D182 1.99336 0.00245 0.01272 -0.01233 0.00039 1.99375 D183 2.76431 0.00007 0.01286 -0.01945 -0.00659 2.75772 D184 0.54037 -0.00015 0.01259 -0.02117 -0.00859 0.53178 D185 -1.66936 0.00002 0.01289 -0.02070 -0.00781 -1.67717 D186 -1.62354 -0.00002 -0.00074 0.00413 0.00338 -1.62016 D187 0.59561 0.00029 0.00004 0.00468 0.00471 0.60032 D188 2.81225 0.00004 -0.00069 0.00438 0.00370 2.81594 D189 3.02350 -0.00076 0.01125 -0.02828 -0.01699 3.00651 D190 0.75770 -0.00000 0.01236 -0.02666 -0.01428 0.74342 D191 -1.09681 -0.00047 0.01031 -0.02558 -0.01532 -1.11212 D192 -0.11363 0.00022 0.02621 -0.03994 -0.01369 -0.12732 D193 -2.38989 0.00088 0.02622 -0.04017 -0.01394 -2.40383 D194 2.03696 -0.00107 0.02477 -0.04027 -0.01553 2.02143 D195 -3.02718 0.00001 0.00074 0.00089 0.00163 -3.02555 D196 -1.16078 0.00007 0.00021 0.00232 0.00253 -1.15825 D197 1.05357 -0.00004 0.00000 0.00231 0.00231 1.05588 D198 1.90589 0.00067 0.04439 -0.07083 -0.02646 1.87943 D199 -0.32237 0.00018 0.04277 -0.07115 -0.02835 -0.35071 D200 -2.52138 0.00104 0.04634 -0.07178 -0.02545 -2.54682 D201 2.80879 -0.00010 -0.04520 0.06864 0.02346 2.83225 D202 0.54540 0.00107 -0.04487 0.06883 0.02396 0.56936 D203 -1.69171 0.00030 -0.04536 0.07021 0.02482 -1.66689 D204 -2.55263 0.00074 -0.00159 -0.00271 -0.00431 -2.55694 D205 -0.41973 0.00188 0.00241 -0.00442 -0.00201 -0.42174 D206 1.79366 0.00040 0.00042 -0.00982 -0.00940 1.78427 D207 -2.97081 0.00143 -0.01039 0.01502 0.00463 -2.96618 D208 -0.78010 0.00061 -0.01447 0.01938 0.00492 -0.77518 D209 1.50341 0.00206 -0.01590 0.02239 0.00648 1.50989 Item Value Threshold Converged? Maximum Force 0.007492 0.002500 NO RMS Force 0.000685 0.001667 YES Maximum Displacement 0.245668 0.010000 NO RMS Displacement 0.050060 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.572748 -4.083453 4.349098 2 1 0 1.603434 -0.756011 -1.078323 3 1 0 -7.875654 1.644318 -2.051306 4 1 0 -5.713931 1.841185 -0.932334 5 1 0 -5.805905 -2.146489 0.323124 6 1 0 -9.219987 -0.402472 -1.326563 7 1 0 -8.278145 -0.868670 -2.728781 8 1 0 5.501162 1.288675 -1.312820 9 1 0 -3.165551 0.692687 -2.120029 10 1 0 3.820471 -0.407504 -1.459951 11 1 0 -3.565400 -1.533286 -1.217806 12 1 0 5.063625 1.882872 1.400812 13 1 0 -1.840749 1.306657 0.567100 14 1 0 4.542710 -1.411889 1.340158 15 1 0 -4.337271 -0.522105 1.273079 16 1 0 4.162794 3.358775 -0.350269 17 1 0 3.044228 2.088822 -0.915841 18 1 0 -3.407919 3.253419 -1.150886 19 1 0 -1.692940 2.926556 -1.511521 20 1 0 -1.650563 -4.154149 2.946927 21 1 0 -1.778379 -3.109817 1.561234 22 1 0 -9.591035 -4.148487 -1.193220 23 1 0 -9.582971 -2.622442 -2.000967 24 1 0 7.200057 0.116841 -0.461938 25 1 0 -0.568693 0.580379 -1.180614 26 1 0 -1.377508 -1.489571 -0.039753 27 6 0 2.086186 -3.650997 3.477083 28 6 0 1.550585 -1.391110 -0.207332 29 6 0 0.836339 -2.666606 1.349397 30 6 0 2.177535 -2.428954 1.644815 31 6 0 0.113221 -3.437521 2.288320 32 6 0 -7.428166 0.764546 -1.598173 33 6 0 -6.240002 0.899020 -0.993510 34 6 0 -6.277671 -1.362229 -0.261357 35 6 0 -7.479566 -1.600004 -0.835398 36 6 0 -8.057696 -2.946076 -0.602159 37 6 0 -8.182223 -0.544396 -1.673615 38 6 0 5.369254 0.706830 -0.388528 39 6 0 -2.515819 0.412341 -1.276812 40 6 0 4.554561 -0.589284 -0.668260 41 6 0 -3.159604 -0.775331 -0.535694 42 6 0 4.448944 1.432314 0.614893 43 6 0 -2.609009 1.496086 -0.191787 44 6 0 3.870063 -0.859067 0.677571 45 6 0 -4.277513 -0.072859 0.273885 46 6 0 3.570866 2.492005 -0.046429 47 6 0 -2.460420 2.904720 -0.733366 48 7 0 2.864207 -2.895522 2.691240 49 7 0 0.782770 -3.935033 3.348771 50 7 0 0.469590 -2.013255 0.181669 51 7 0 2.640470 -1.607758 0.618949 52 7 0 -5.604171 -0.167688 -0.349097 53 7 0 -1.207058 -3.700758 2.160351 54 7 0 -9.252176 -3.198003 -1.241522 55 8 0 6.800348 -3.278424 -2.313710 56 8 0 5.365044 -1.582912 -3.508809 57 8 0 0.994240 1.512022 2.287620 58 8 0 -1.018849 5.811687 1.329411 59 8 0 -7.540492 -3.796261 0.122991 60 8 0 7.463717 -0.757300 -2.167943 61 8 0 0.672568 1.639316 -0.252115 62 8 0 -0.069391 4.926757 -0.960115 63 8 0 3.596623 0.440332 1.203558 64 8 0 -3.904745 1.294968 0.390043 65 8 0 6.599278 0.451064 0.236309 66 8 0 -1.224969 0.168399 -1.775819 67 8 0 -2.253115 -1.337598 0.394399 68 8 0 5.329843 -1.744262 -1.019433 69 8 0 2.591857 2.999763 0.898727 70 8 0 -2.115431 3.854388 0.318411 71 8 0 0.230965 3.677240 1.327385 72 15 0 6.350998 -1.742329 -2.248266 73 15 0 1.114043 2.377945 0.952973 74 15 0 -0.706947 4.598504 0.329467 75 1 0 7.635830 -3.423398 -1.838313 76 1 0 5.840956 -1.276944 -4.299699 77 1 0 1.385536 1.925957 3.074865 78 1 0 -0.626893 6.629868 0.980825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762033 0.0309399 0.0257531 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7636.8639925493 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63931661 A.U. after 12 cycles Convg = 0.5386D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011492812 RMS 0.001421495 Step number 57 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.09D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.16764 0.00089 0.00241 0.00299 0.00598 Eigenvalues --- 0.00648 0.00704 0.00761 0.00993 0.01161 Eigenvalues --- 0.01296 0.01461 0.01557 0.01833 0.01923 Eigenvalues --- 0.01985 0.02017 0.02161 0.02190 0.02223 Eigenvalues --- 0.02246 0.02292 0.02327 0.02351 0.02429 Eigenvalues --- 0.02476 0.02531 0.02597 0.02610 0.02724 Eigenvalues --- 0.02834 0.02870 0.02981 0.03088 0.03188 Eigenvalues --- 0.03433 0.03466 0.03509 0.03778 0.03863 Eigenvalues --- 0.04011 0.04085 0.04370 0.04469 0.04762 Eigenvalues --- 0.04851 0.04994 0.05016 0.05072 0.05086 Eigenvalues --- 0.05139 0.05205 0.05366 0.05466 0.05491 Eigenvalues --- 0.05559 0.05603 0.05655 0.05666 0.05765 Eigenvalues --- 0.05931 0.05939 0.06019 0.06285 0.06447 Eigenvalues --- 0.06598 0.06834 0.07124 0.07193 0.07615 Eigenvalues --- 0.07836 0.08065 0.08264 0.08507 0.08643 Eigenvalues --- 0.09943 0.10149 0.10616 0.11091 0.11248 Eigenvalues --- 0.11995 0.12130 0.12722 0.13425 0.13752 Eigenvalues --- 0.14239 0.14327 0.14489 0.14728 0.15264 Eigenvalues --- 0.15377 0.15428 0.15640 0.15924 0.15942 Eigenvalues --- 0.15964 0.15989 0.15998 0.15999 0.16003 Eigenvalues --- 0.16012 0.16029 0.16070 0.16103 0.16170 Eigenvalues --- 0.16527 0.16689 0.16880 0.16962 0.18337 Eigenvalues --- 0.18466 0.18905 0.19193 0.19478 0.19798 Eigenvalues --- 0.20175 0.20339 0.20657 0.21197 0.21452 Eigenvalues --- 0.21911 0.22029 0.22180 0.22655 0.23284 Eigenvalues --- 0.23393 0.23533 0.23546 0.23581 0.24202 Eigenvalues --- 0.24456 0.24905 0.24918 0.24977 0.25009 Eigenvalues --- 0.25098 0.25337 0.25474 0.25587 0.25828 Eigenvalues --- 0.26508 0.27223 0.27633 0.28040 0.28527 Eigenvalues --- 0.29200 0.29789 0.30381 0.33826 0.33925 Eigenvalues --- 0.34060 0.34094 0.34112 0.34209 0.34252 Eigenvalues --- 0.34287 0.34333 0.34345 0.34371 0.34458 Eigenvalues --- 0.34486 0.34558 0.34677 0.36185 0.36999 Eigenvalues --- 0.37301 0.38420 0.38790 0.39622 0.39867 Eigenvalues --- 0.40140 0.40820 0.41601 0.42562 0.43112 Eigenvalues --- 0.43979 0.44344 0.44723 0.46431 0.48396 Eigenvalues --- 0.48552 0.48944 0.49675 0.49941 0.50126 Eigenvalues --- 0.50595 0.50853 0.51339 0.51653 0.51983 Eigenvalues --- 0.53063 0.53289 0.53445 0.54838 0.55406 Eigenvalues --- 0.56036 0.56399 0.56553 0.57560 0.58541 Eigenvalues --- 0.60607 0.60874 0.61125 0.61708 0.62061 Eigenvalues --- 0.63244 0.65044 0.68134 0.71517 0.76682 Eigenvalues --- 0.76817 0.76869 0.78049 0.83943 0.91304 Eigenvalues --- 0.92404 0.93718 0.94633 0.96396 0.99119 Eigenvalues --- 0.99366 0.99600 1.00173 1.00826 1.01153 Eigenvalues --- 1.73606 4.58582 16.364861000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.167635 Eigenvector: 1 R1 -0.00660 R2 0.00027 R3 -0.00823 R4 -0.00729 R5 -0.00331 R6 0.00309 R7 -0.00102 R8 0.00672 R9 -0.00893 R10 0.00209 R11 0.00854 R12 -0.00386 R13 0.00817 R14 0.00238 R15 0.00269 R16 -0.00142 R17 0.00191 R18 0.00047 R19 0.00087 R20 -0.00443 R21 -0.01033 R22 -0.00949 R23 -0.00988 R24 0.00191 R25 -0.00060 R26 -0.02023 R27 0.00132 R28 0.00250 R29 0.00278 R30 0.00171 R31 -0.00291 R32 -0.01081 R33 -0.01068 R34 0.00222 R35 -0.01025 R36 -0.00316 R37 -0.00379 R38 0.00164 R39 -0.00030 R40 -0.00525 R41 -0.00621 R42 -0.00503 R43 -0.00556 R44 0.00051 R45 -0.00788 R46 0.00174 R47 0.02228 R48 -0.00389 R49 -0.00360 R50 -0.00488 R51 0.00179 R52 -0.04080 R53 0.00749 R54 -0.00195 R55 -0.00406 R56 0.01478 R57 -0.01661 R58 -0.00549 R59 -0.03087 R60 -0.01346 R61 0.00056 R62 -0.00255 R63 -0.02010 R64 0.02007 R65 -0.01176 R66 0.01658 R67 -0.00735 R68 -0.00540 R69 -0.01013 R70 -0.00821 R71 0.00160 R72 -0.00497 R73 -0.01022 R74 -0.00605 R75 -0.00148 R76 -0.00599 R77 -0.00332 R78 0.00839 R79 0.01187 R80 -0.00870 R81 -0.00279 R82 0.01714 A1 0.00157 A2 -0.00225 A3 -0.00019 A4 -0.00905 A5 0.01301 A6 -0.00472 A7 0.00487 A8 0.00844 A9 -0.01617 A10 -0.00835 A11 -0.00576 A12 0.01410 A13 0.00551 A14 -0.01622 A15 0.01092 A16 0.00248 A17 0.00386 A18 -0.00638 A19 0.00140 A20 0.00800 A21 -0.00965 A22 0.01884 A23 -0.01285 A24 -0.00566 A25 0.00455 A26 -0.00719 A27 0.00259 A28 0.01101 A29 -0.00930 A30 -0.00177 A31 0.00319 A32 -0.00551 A33 -0.00326 A34 0.00031 A35 -0.00621 A36 0.01087 A37 -0.00497 A38 -0.01591 A39 0.00572 A40 -0.00133 A41 0.02181 A42 -0.00658 A43 0.01006 A44 0.01266 A45 -0.03816 A46 -0.01190 A47 0.00035 A48 0.03043 A49 0.02773 A50 0.01743 A51 0.00713 A52 -0.01767 A53 -0.03514 A54 0.00044 A55 0.00130 A56 -0.00572 A57 -0.00055 A58 -0.03353 A59 0.03637 A60 -0.00021 A61 0.00727 A62 0.00990 A63 -0.01136 A64 0.00570 A65 -0.00590 A66 -0.00689 A67 -0.03461 A68 -0.00023 A69 0.00488 A70 0.00528 A71 0.00865 A72 0.01555 A73 -0.01147 A74 -0.00783 A75 0.03295 A76 0.05611 A77 -0.00246 A78 -0.06664 A79 -0.02396 A80 0.00356 A81 0.01169 A82 -0.01703 A83 0.02549 A84 0.00119 A85 0.00341 A86 0.00209 A87 0.03667 A88 -0.02060 A89 -0.01955 A90 0.00050 A91 -0.00178 A92 0.01695 A93 -0.03804 A94 -0.05124 A95 0.02154 A96 0.05318 A97 0.00318 A98 -0.00676 A99 -0.00286 A100 0.00553 A101 -0.02440 A102 0.01293 A103 0.01688 A104 0.01595 A105 -0.03279 A106 -0.00155 A107 0.00398 A108 -0.03120 A109 0.00907 A110 0.00950 A111 0.01256 A112 0.00725 A113 0.01009 A114 0.00142 A115 0.00435 A116 0.00579 A117 -0.04105 A118 0.03188 A119 -0.00090 A120 0.05523 A121 -0.00619 A122 -0.06300 A123 0.02255 A124 0.07887 A125 0.01976 A126 -0.00569 A127 -0.01091 A128 -0.01110 A129 0.00165 A130 0.00809 A131 -0.00793 A132 0.02601 A133 -0.00329 A134 -0.02239 A135 0.04129 A136 -0.03248 A137 -0.00070 A138 -0.03821 A139 -0.02515 A140 0.00374 A141 -0.03581 A142 0.10123 D1 0.02728 D2 -0.03695 D3 -0.03033 D4 0.03363 D5 0.02198 D6 -0.04379 D7 -0.04617 D8 -0.02872 D9 0.01846 D10 0.03591 D11 0.01711 D12 0.00538 D13 -0.03074 D14 -0.04247 D15 -0.02167 D16 -0.05001 D17 0.03827 D18 0.00993 D19 0.05302 D20 -0.00440 D21 0.00983 D22 0.02416 D23 0.01532 D24 -0.00931 D25 0.00345 D26 -0.02118 D27 -0.00047 D28 0.02665 D29 0.05387 D30 -0.00720 D31 0.02525 D32 -0.03583 D33 -0.00130 D34 -0.00905 D35 0.00423 D36 -0.00352 D37 0.01384 D38 0.01471 D39 0.01441 D40 0.00830 D41 0.00916 D42 0.00887 D43 -0.00979 D44 -0.01047 D45 -0.00253 D46 -0.00321 D47 0.01637 D48 0.02643 D49 -0.00540 D50 0.00466 D51 -0.01957 D52 -0.01802 D53 0.00201 D54 0.00355 D55 -0.00001 D56 0.00332 D57 -0.01021 D58 -0.00688 D59 -0.00748 D60 -0.00564 D61 -0.00933 D62 0.00323 D63 0.00507 D64 0.00138 D65 0.03644 D66 -0.04743 D67 0.03313 D68 -0.05074 D69 0.01540 D70 -0.00801 D71 0.02106 D72 -0.00580 D73 -0.02922 D74 -0.00014 D75 -0.00492 D76 -0.02833 D77 0.00074 D78 0.00141 D79 0.02326 D80 0.01425 D81 0.01485 D82 0.03670 D83 0.02769 D84 -0.00649 D85 0.01536 D86 0.00635 D87 -0.04858 D88 -0.03378 D89 -0.02773 D90 0.01685 D91 0.04331 D92 0.04617 D93 0.02909 D94 0.05554 D95 0.05841 D96 0.05844 D97 0.08489 D98 0.08775 D99 -0.05865 D100 -0.08070 D101 -0.05312 D102 -0.06886 D103 -0.09091 D104 -0.06333 D105 -0.07745 D106 -0.09950 D107 -0.07192 D108 -0.19962 D109 -0.21491 D110 -0.20779 D111 -0.04124 D112 -0.06247 D113 -0.00957 D114 -0.01065 D115 -0.03188 D116 0.02102 D117 -0.06075 D118 -0.08198 D119 -0.02908 D120 -0.02084 D121 -0.03770 D122 0.00469 D123 -0.04783 D124 -0.02382 D125 -0.03246 D126 -0.06875 D127 -0.04473 D128 -0.05337 D129 -0.04338 D130 -0.01937 D131 -0.02800 D132 0.05866 D133 0.02893 D134 0.05102 D135 0.09495 D136 0.08632 D137 0.04814 D138 0.07431 D139 0.06567 D140 0.02749 D141 0.08273 D142 0.07410 D143 0.03591 D144 -0.01219 D145 -0.01287 D146 -0.01346 D147 0.11441 D148 0.13889 D149 0.11121 D150 0.15567 D151 0.18015 D152 0.15247 D153 0.13058 D154 0.15506 D155 0.12738 D156 0.05051 D157 0.01731 D158 0.03750 D159 -0.10651 D160 -0.08328 D161 -0.08967 D162 -0.06644 D163 -0.10529 D164 -0.08206 D165 -0.00849 D166 -0.01000 D167 -0.03895 D168 0.07009 D169 0.06850 D170 0.03109 D171 0.02951 D172 0.05323 D173 0.05164 D174 0.01705 D175 0.02490 D176 0.02901 D177 -0.11045 D178 -0.12416 D179 -0.08598 D180 -0.09947 D181 -0.11156 D182 -0.12599 D183 0.01018 D184 0.01288 D185 0.01430 D186 -0.00495 D187 -0.00416 D188 0.00041 D189 -0.04911 D190 -0.03441 D191 -0.00556 D192 -0.09897 D193 -0.07120 D194 -0.16207 D195 0.12062 D196 0.13893 D197 0.13113 D198 0.06593 D199 0.07178 D200 0.05743 D201 0.18690 D202 0.21835 D203 0.17388 D204 0.06952 D205 0.07989 D206 0.05259 D207 -0.04304 D208 -0.07882 D209 -0.01781 Cosine: 0.560 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.23300 -0.08941 -0.28353 -0.08151 0.22145 Cosine: 0.813 > 0.670 Length: 1.296 GDIIS step was calculated using 5 of the last 57 vectors. Iteration 1 RMS(Cart)= 0.13280024 RMS(Int)= 0.00284111 Iteration 2 RMS(Cart)= 0.00882336 RMS(Int)= 0.00005537 Iteration 3 RMS(Cart)= 0.00003622 RMS(Int)= 0.00005366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005366 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05639 -0.00002 0.00000 -0.00024 -0.00024 2.05616 R2 2.03948 0.00002 -0.00002 0.00048 0.00046 2.03994 R3 2.05240 -0.00002 0.00009 -0.00020 -0.00011 2.05229 R4 2.04245 0.00004 0.00022 0.00011 0.00033 2.04278 R5 2.05211 -0.00012 -0.00011 -0.00042 -0.00053 2.05158 R6 2.08517 0.00003 0.00014 0.00047 0.00061 2.08578 R7 2.09387 -0.00009 -0.00006 -0.00056 -0.00062 2.09325 R8 2.07892 -0.00006 -0.00013 -0.00031 -0.00044 2.07849 R9 2.08021 -0.00034 -0.00015 -0.00065 -0.00080 2.07941 R10 2.06898 -0.00007 0.00014 -0.00019 -0.00005 2.06893 R11 2.07392 0.00008 0.00016 0.00047 0.00062 2.07454 R12 2.06880 0.00005 -0.00004 0.00017 0.00013 2.06894 R13 2.07183 0.00012 0.00014 0.00164 0.00178 2.07361 R14 2.06758 0.00008 0.00001 0.00071 0.00071 2.06829 R15 2.07335 -0.00017 -0.00025 -0.00084 -0.00109 2.07226 R16 2.06490 0.00004 -0.00031 -0.00040 -0.00072 2.06418 R17 2.06645 0.00006 0.00034 0.00080 0.00114 2.06759 R18 2.06462 -0.00004 0.00010 0.00011 0.00021 2.06483 R19 2.06580 0.00001 0.00017 0.00038 0.00055 2.06635 R20 1.90943 0.00010 0.00021 0.00052 0.00074 1.91017 R21 1.92210 -0.00036 -0.00013 0.00082 0.00069 1.92280 R22 1.90907 -0.00005 0.00006 -0.00041 -0.00035 1.90872 R23 1.90615 -0.00007 0.00010 -0.00040 -0.00030 1.90584 R24 1.85173 -0.00000 -0.00022 -0.00042 -0.00064 1.85109 R25 1.84642 -0.00002 0.00026 0.00087 0.00113 1.84756 R26 1.86908 -0.00095 -0.00075 -0.00252 -0.00327 1.86581 R27 2.53083 0.00045 -0.00004 0.00042 0.00039 2.53122 R28 2.53254 0.00045 0.00005 -0.00045 -0.00040 2.53213 R29 2.46892 -0.00057 -0.00015 0.00050 0.00034 2.46927 R30 2.61679 0.00054 0.00017 0.00132 0.00153 2.61833 R31 2.63382 0.00078 -0.00011 0.00004 -0.00010 2.63372 R32 2.67167 -0.00120 -0.00034 0.00007 -0.00027 2.67139 R33 2.62186 -0.00032 0.00011 0.00093 0.00100 2.62286 R34 2.52419 -0.00014 -0.00029 -0.00045 -0.00074 2.52345 R35 2.63281 -0.00025 0.00003 -0.00037 -0.00030 2.63251 R36 2.54964 -0.00024 -0.00024 -0.00007 -0.00031 2.54933 R37 2.55554 0.00101 0.00046 0.00073 0.00119 2.55673 R38 2.53212 -0.00007 -0.00002 -0.00010 -0.00013 2.53199 R39 2.85819 0.00004 -0.00005 0.00004 -0.00005 2.85814 R40 2.64387 -0.00002 -0.00023 -0.00115 -0.00134 2.64254 R41 2.55680 -0.00005 0.00012 -0.00045 -0.00032 2.55649 R42 2.59673 0.00017 -0.00018 -0.00015 -0.00028 2.59644 R43 2.80326 -0.00041 -0.00058 -0.00150 -0.00208 2.80119 R44 2.87253 -0.00000 0.00002 0.00000 -0.00001 2.87252 R45 2.60415 0.00014 0.00049 0.00068 0.00117 2.60532 R46 2.32686 0.00020 0.00017 0.00019 0.00035 2.32722 R47 2.94087 -0.00006 0.00110 0.00161 0.00271 2.94358 R48 2.91542 0.00015 -0.00060 -0.00047 -0.00111 2.91431 R49 2.65155 0.00071 -0.00003 0.00133 0.00130 2.65285 R50 2.91182 0.00039 0.00151 0.00304 0.00453 2.91636 R51 2.90334 -0.00015 0.00072 0.00349 0.00421 2.90755 R52 2.65559 0.00098 -0.00032 0.00042 0.00011 2.65570 R53 2.89849 -0.00035 -0.00054 -0.00194 -0.00245 2.89604 R54 2.71119 -0.00046 0.00019 0.00029 0.00048 2.71167 R55 2.92670 0.00025 -0.00054 0.00073 0.00017 2.92687 R56 2.67444 0.00020 -0.00116 -0.00067 -0.00182 2.67262 R57 2.88536 -0.00130 0.00168 0.00185 0.00353 2.88888 R58 2.71030 -0.00058 0.00018 -0.00071 -0.00055 2.70975 R59 2.86569 0.00064 -0.00091 -0.00220 -0.00310 2.86258 R60 2.71089 -0.00055 0.00019 -0.00287 -0.00266 2.70823 R61 2.72270 -0.00002 0.00053 -0.00061 -0.00008 2.72261 R62 2.69898 -0.00113 -0.00035 -0.00031 -0.00063 2.69835 R63 2.77547 -0.00008 0.00076 -0.00355 -0.00279 2.77268 R64 2.68807 0.00099 0.00054 0.00401 0.00455 2.69262 R65 2.74472 -0.00199 -0.00097 -0.00260 -0.00356 2.74116 R66 2.75610 -0.00124 0.00004 -0.00057 -0.00053 2.75557 R67 3.02698 0.00015 -0.00031 -0.00045 -0.00076 3.02622 R68 1.83707 -0.00002 -0.00008 -0.00033 -0.00041 1.83667 R69 3.03916 -0.00066 -0.00084 -0.00262 -0.00346 3.03570 R70 1.83762 -0.00014 0.00003 -0.00040 -0.00037 1.83725 R71 3.01496 0.00033 -0.00046 0.00064 0.00018 3.01514 R72 1.83626 0.00009 -0.00006 -0.00018 -0.00024 1.83601 R73 3.02886 0.00004 -0.00047 -0.00253 -0.00300 3.02586 R74 1.83660 -0.00017 0.00006 -0.00023 -0.00017 1.83642 R75 2.81238 -0.00023 0.00002 0.00035 0.00038 2.81276 R76 2.79827 0.00065 -0.00030 0.00088 0.00059 2.79886 R77 2.78839 -0.00013 0.00014 -0.00093 -0.00079 2.78759 R78 3.01930 0.00127 0.00076 0.00230 0.00306 3.02236 R79 3.03154 -0.00174 0.00010 0.00264 0.00273 3.03428 R80 3.01034 -0.00164 -0.00051 -0.00005 -0.00056 3.00978 R81 3.05188 0.00118 0.00046 -0.00284 -0.00238 3.04950 R82 3.11905 -0.00124 -0.00046 0.00313 0.00267 3.12172 A1 2.02043 -0.00003 0.00022 0.00049 0.00071 2.02113 A2 2.01237 -0.00008 -0.00012 -0.00029 -0.00041 2.01196 A3 2.25027 0.00011 -0.00012 -0.00022 -0.00035 2.24992 A4 2.16643 0.00002 -0.00002 0.00195 0.00186 2.16828 A5 2.13541 -0.00075 -0.00048 -0.00263 -0.00318 2.13222 A6 1.98128 0.00073 0.00053 0.00083 0.00140 1.98267 A7 2.03130 0.00037 -0.00017 -0.00057 -0.00074 2.03056 A8 1.93100 0.00089 0.00049 0.00034 0.00081 1.93182 A9 2.31928 -0.00127 -0.00010 0.00027 0.00018 2.31946 A10 2.21577 -0.00028 0.00014 0.00017 0.00028 2.21605 A11 1.83815 -0.00071 -0.00016 0.00060 0.00050 1.83865 A12 2.22927 0.00099 0.00002 -0.00078 -0.00078 2.22849 A13 2.05922 0.00021 0.00044 0.00082 0.00124 2.06046 A14 2.14439 -0.00103 -0.00013 0.00057 0.00044 2.14483 A15 2.07955 0.00082 -0.00030 -0.00134 -0.00165 2.07790 A16 2.06273 0.00006 0.00000 0.00022 0.00023 2.06296 A17 2.06554 -0.00005 -0.00001 -0.00063 -0.00063 2.06491 A18 2.15489 -0.00000 0.00001 0.00037 0.00036 2.15525 A19 2.14674 -0.00001 0.00031 -0.00012 0.00016 2.14690 A20 2.00133 -0.00002 -0.00000 0.00022 0.00019 2.00152 A21 2.13450 0.00003 -0.00030 -0.00028 -0.00052 2.13399 A22 2.07985 -0.00018 0.00021 -0.00034 -0.00017 2.07968 A23 2.03673 0.00012 -0.00020 -0.00032 -0.00056 2.03617 A24 2.16648 0.00006 -0.00001 0.00063 0.00069 2.16717 A25 2.02524 0.00008 -0.00017 -0.00023 -0.00040 2.02483 A26 2.12062 -0.00007 -0.00036 -0.00056 -0.00096 2.11967 A27 2.13731 -0.00001 0.00055 0.00083 0.00137 2.13868 A28 2.01612 0.00006 0.00033 0.00133 0.00166 2.01778 A29 2.15968 -0.00004 0.00004 -0.00098 -0.00094 2.15874 A30 2.10725 -0.00002 -0.00035 -0.00038 -0.00073 2.10653 A31 1.82941 0.00002 0.00006 0.00051 0.00056 1.82997 A32 1.91972 -0.00007 -0.00032 -0.00119 -0.00149 1.91823 A33 1.92904 0.00002 -0.00016 0.00002 -0.00011 1.92893 A34 1.92190 -0.00001 0.00004 -0.00089 -0.00083 1.92106 A35 1.94110 -0.00001 0.00013 -0.00012 0.00002 1.94112 A36 1.92093 0.00005 0.00024 0.00157 0.00173 1.92267 A37 1.93076 -0.00067 0.00028 -0.00001 0.00029 1.93104 A38 1.94902 0.00065 -0.00055 -0.00080 -0.00132 1.94770 A39 1.94490 -0.00022 -0.00042 -0.00143 -0.00187 1.94303 A40 1.76835 -0.00086 0.00089 0.00325 0.00407 1.77242 A41 1.96833 0.00111 -0.00021 -0.00177 -0.00197 1.96636 A42 1.89549 -0.00000 0.00010 0.00116 0.00128 1.89677 A43 1.89454 0.00015 0.00109 0.00098 0.00209 1.89663 A44 1.90236 0.00015 0.00094 0.00369 0.00464 1.90700 A45 1.89060 0.00013 -0.00012 0.00082 0.00070 1.89130 A46 1.75044 0.00028 -0.00045 -0.00093 -0.00135 1.74910 A47 2.00510 -0.00029 -0.00037 -0.00594 -0.00633 1.99876 A48 2.01412 -0.00039 -0.00093 0.00165 0.00067 2.01479 A49 1.92059 -0.00083 0.00042 0.00451 0.00493 1.92552 A50 1.94385 -0.00071 -0.00061 -0.00283 -0.00344 1.94041 A51 1.89545 0.00021 0.00004 0.00059 0.00062 1.89607 A52 1.79507 0.00053 0.00019 -0.00063 -0.00044 1.79462 A53 2.01704 0.00043 0.00106 -0.00149 -0.00043 2.01661 A54 1.89055 0.00034 -0.00120 -0.00051 -0.00170 1.88885 A55 1.96912 -0.00008 -0.00004 0.00205 0.00203 1.97115 A56 1.95116 0.00022 -0.00097 -0.00337 -0.00436 1.94679 A57 1.95079 -0.00013 0.00079 -0.00190 -0.00111 1.94968 A58 1.77562 -0.00029 0.00001 0.00446 0.00450 1.78012 A59 1.93340 0.00021 0.00032 -0.00079 -0.00049 1.93290 A60 1.87444 0.00009 -0.00023 -0.00005 -0.00028 1.87416 A61 1.90235 -0.00109 0.00113 0.00000 0.00114 1.90349 A62 1.92644 0.00123 -0.00155 -0.00253 -0.00410 1.92234 A63 1.90040 0.00126 -0.00018 0.00270 0.00251 1.90292 A64 1.96895 0.00245 0.00196 0.00399 0.00598 1.97493 A65 1.87151 0.00093 -0.00020 0.00018 -0.00008 1.87144 A66 1.89235 -0.00481 -0.00121 -0.00424 -0.00542 1.88693 A67 1.90123 -0.00083 -0.00225 -0.00604 -0.00831 1.89293 A68 1.91669 -0.00060 0.00085 0.00236 0.00323 1.91992 A69 1.90495 0.00012 0.00052 0.00313 0.00364 1.90859 A70 1.97912 0.00087 0.00035 0.00231 0.00265 1.98177 A71 1.81556 0.00013 0.00071 0.00203 0.00283 1.81839 A72 1.94290 0.00031 -0.00026 -0.00386 -0.00415 1.93876 A73 1.92397 0.00009 0.00091 -0.00130 -0.00039 1.92358 A74 1.86163 0.00199 -0.00124 0.00104 -0.00019 1.86144 A75 1.93303 -0.00023 0.00010 0.00085 0.00095 1.93398 A76 2.02256 -0.00168 -0.00083 0.00114 0.00030 2.02286 A77 1.82199 0.00052 0.00022 -0.00028 -0.00006 1.82193 A78 1.90113 -0.00076 0.00092 -0.00145 -0.00053 1.90060 A79 1.90673 -0.00021 0.00128 -0.00478 -0.00349 1.90324 A80 1.88668 -0.00024 -0.00043 -0.00843 -0.00885 1.87783 A81 1.91096 0.00010 0.00130 0.00543 0.00671 1.91767 A82 1.98339 0.00062 -0.00069 0.01089 0.01019 1.99358 A83 1.86469 -0.00011 0.00036 -0.00003 0.00042 1.86511 A84 1.91074 -0.00017 -0.00175 -0.00287 -0.00465 1.90609 A85 1.90952 -0.00047 0.00009 -0.00358 -0.00350 1.90602 A86 1.93846 0.00381 0.00165 -0.00366 -0.00202 1.93644 A87 1.84292 0.00119 -0.00085 -0.00362 -0.00447 1.83845 A88 1.94489 -0.00215 -0.00089 -0.00218 -0.00310 1.94179 A89 1.89827 0.00170 0.00046 0.00296 0.00342 1.90168 A90 1.92667 -0.00392 -0.00047 0.01011 0.00964 1.93630 A91 1.90758 -0.00045 -0.00042 -0.00226 -0.00267 1.90491 A92 1.92620 0.00272 -0.00011 0.00571 0.00561 1.93182 A93 1.84721 0.00221 -0.00004 0.00271 0.00267 1.84988 A94 1.91938 -0.00030 -0.00029 -0.00344 -0.00373 1.91565 A95 1.91162 0.00112 0.00042 0.00455 0.00495 1.91657 A96 1.95032 -0.00516 0.00043 -0.00696 -0.00653 1.94379 A97 1.93700 -0.00020 0.00011 0.00038 0.00049 1.93749 A98 2.07116 -0.00021 -0.00018 -0.00032 -0.00051 2.07065 A99 1.82981 -0.00081 -0.00062 -0.00106 -0.00169 1.82812 A100 1.84425 -0.00010 -0.00023 -0.00094 -0.00127 1.84298 A101 2.23277 -0.00377 -0.00201 -0.00814 -0.01031 2.22245 A102 2.16506 0.00373 0.00133 0.00009 0.00108 2.16614 A103 2.05947 -0.00006 0.00033 0.00171 0.00182 2.06129 A104 2.16115 -0.00071 -0.00025 -0.00122 -0.00185 2.15930 A105 2.06209 0.00077 -0.00118 0.00149 -0.00008 2.06201 A106 2.06313 -0.00028 -0.00163 -0.00468 -0.00668 2.05645 A107 2.02885 0.00050 -0.00063 -0.00242 -0.00337 2.02548 A108 2.08407 -0.00039 -0.00262 -0.00764 -0.01058 2.07348 A109 2.05200 -0.00004 -0.00106 -0.00133 -0.00229 2.04972 A110 2.02702 -0.00011 -0.00107 -0.00173 -0.00270 2.02432 A111 2.12853 -0.00002 -0.00055 0.00029 -0.00017 2.12836 A112 1.94349 -0.00003 0.00043 -0.00106 -0.00063 1.94286 A113 1.94833 0.00013 0.00124 0.00363 0.00488 1.95321 A114 2.00016 0.00007 0.00021 0.00270 0.00291 2.00307 A115 1.91236 0.00013 0.00123 0.00711 0.00834 1.92070 A116 1.94370 -0.00040 0.00054 -0.00031 0.00016 1.94386 A117 1.91601 0.00005 -0.00046 -0.00078 -0.00106 1.91494 A118 1.85701 0.00036 0.00037 0.00312 0.00350 1.86050 A119 1.90442 0.00014 -0.00070 0.01011 0.00941 1.91383 A120 1.91729 0.00050 -0.00011 0.00854 0.00843 1.92572 A121 2.13252 -0.00044 -0.00019 -0.00102 -0.00120 2.13132 A122 2.10299 -0.00543 0.00276 0.00026 0.00302 2.10602 A123 2.11567 -0.00570 0.00263 -0.00498 -0.00235 2.11332 A124 2.23904 -0.01149 -0.00153 0.00969 0.00817 2.24720 A125 1.80803 -0.00005 0.00017 0.00228 0.00245 1.81047 A126 2.01217 0.00019 0.00006 -0.00032 -0.00026 2.01191 A127 1.78191 -0.00002 0.00006 -0.00177 -0.00171 1.78021 A128 2.02090 0.00002 0.00073 -0.00086 -0.00014 2.02077 A129 1.78352 0.00015 -0.00090 -0.00138 -0.00228 1.78124 A130 2.02322 -0.00028 -0.00024 0.00192 0.00168 2.02490 A131 1.96890 0.00057 0.00134 -0.00240 -0.00106 1.96785 A132 1.88371 -0.00246 0.00020 0.01074 0.01093 1.89464 A133 1.77384 -0.00076 -0.00066 -0.00440 -0.00506 1.76879 A134 2.02692 -0.00037 -0.00180 -0.00261 -0.00442 2.02250 A135 2.01192 -0.00239 -0.00026 0.00796 0.00769 2.01961 A136 1.77186 0.00565 0.00135 -0.00959 -0.00822 1.76364 A137 2.04985 -0.00070 0.00020 -0.00000 0.00020 2.05005 A138 1.75772 0.00347 -0.00025 -0.00504 -0.00529 1.75243 A139 1.72730 0.00421 -0.00021 0.00402 0.00379 1.73109 A140 2.07132 0.00096 0.00069 0.00398 0.00467 2.07599 A141 1.99001 0.00085 0.00042 -0.00220 -0.00178 1.98824 A142 1.81924 -0.00886 -0.00113 -0.00101 -0.00214 1.81710 D1 3.12767 -0.00013 0.00252 0.00153 0.00404 3.13172 D2 -0.03151 -0.00011 0.00045 0.00039 0.00083 -0.03068 D3 -3.13717 -0.00001 -0.00279 -0.00392 -0.00671 3.13930 D4 0.02194 -0.00002 -0.00073 -0.00278 -0.00352 0.01842 D5 -3.10744 -0.00011 -0.00189 -0.00972 -0.01170 -3.11914 D6 0.02116 -0.00009 0.00032 0.00348 0.00381 0.02496 D7 3.10497 0.00020 0.00441 0.00181 0.00625 3.11122 D8 0.26185 -0.00018 0.00733 0.03318 0.04038 0.30223 D9 -0.02389 0.00018 0.00225 -0.01117 -0.00893 -0.03282 D10 -2.86702 -0.00020 0.00516 0.02021 0.02520 -2.84182 D11 0.05028 -0.00010 -0.00445 -0.00696 -0.01145 0.03883 D12 -3.09249 0.00034 0.00067 -0.01322 -0.01254 -3.10503 D13 3.13906 -0.00028 -0.00094 -0.00610 -0.00710 3.13196 D14 -0.00371 0.00015 0.00418 -0.01236 -0.00819 -0.01190 D15 -0.05731 -0.00007 0.00378 0.00391 0.00770 -0.04961 D16 3.09308 -0.00022 0.00202 -0.00258 -0.00056 3.09251 D17 -3.13143 0.00006 -0.00072 0.00282 0.00213 -3.12930 D18 0.01896 -0.00008 -0.00248 -0.00367 -0.00613 0.01282 D19 -0.01031 -0.00004 -0.00284 0.00574 0.00291 -0.00740 D20 3.06670 -0.00018 0.00145 0.00676 0.00820 3.07490 D21 -0.00735 0.00018 0.00230 0.00471 0.00704 -0.00032 D22 3.13567 -0.00034 -0.00396 0.01233 0.00837 -3.13914 D23 0.01549 -0.00020 -0.00376 0.01362 0.00985 0.02534 D24 2.87335 -0.00143 -0.00715 -0.01798 -0.02533 2.84803 D25 -3.12729 0.00023 0.00143 0.00730 0.00875 -3.11854 D26 -0.26943 -0.00100 -0.00196 -0.02430 -0.02643 -0.29586 D27 0.02628 0.00012 -0.00154 0.00032 -0.00121 0.02508 D28 -3.12376 0.00025 0.00016 0.00657 0.00674 -3.11702 D29 -3.00357 0.00058 0.01031 0.02779 0.03802 -2.96555 D30 -0.35084 0.00014 -0.00070 -0.00472 -0.00533 -0.35617 D31 0.14691 0.00044 0.00853 0.02123 0.02967 0.17658 D32 2.79964 0.00000 -0.00248 -0.01129 -0.01369 2.78595 D33 0.00692 0.00001 -0.00040 -0.00055 -0.00095 0.00597 D34 3.10881 -0.00000 -0.00009 -0.00608 -0.00618 3.10263 D35 -3.12656 0.00003 -0.00027 0.00447 0.00421 -3.12235 D36 -0.02467 0.00003 0.00003 -0.00106 -0.00102 -0.02570 D37 -0.88651 -0.00003 -0.00035 -0.01189 -0.01225 -0.89877 D38 1.12112 -0.00005 -0.00045 -0.01247 -0.01291 1.10821 D39 -3.01599 -0.00004 -0.00010 -0.01217 -0.01228 -3.02827 D40 2.24696 -0.00006 -0.00048 -0.01692 -0.01741 2.22954 D41 -2.02860 -0.00008 -0.00057 -0.01749 -0.01807 -2.04666 D42 0.11748 -0.00007 -0.00023 -0.01719 -0.01744 0.10004 D43 3.02366 0.00004 0.00057 0.01625 0.01683 3.04049 D44 -0.08407 -0.00012 -0.00066 -0.05394 -0.05458 -0.13865 D45 -0.08129 0.00005 0.00028 0.02136 0.02166 -0.05963 D46 3.09417 -0.00011 -0.00095 -0.04884 -0.04975 3.04441 D47 0.00326 0.00005 0.00117 0.00723 0.00841 0.01167 D48 -3.13289 -0.00002 -0.00052 -0.00050 -0.00100 -3.13389 D49 -3.12031 0.00006 0.00182 0.00926 0.01109 -3.10923 D50 0.02672 -0.00001 0.00013 0.00153 0.00168 0.02840 D51 -3.04386 -0.00004 0.00027 -0.01967 -0.01945 -3.06330 D52 0.06583 0.00008 0.00137 0.04641 0.04787 0.11371 D53 0.08013 -0.00005 -0.00036 -0.02166 -0.02206 0.05806 D54 -3.09337 0.00007 0.00074 0.04442 0.04526 -3.04811 D55 -3.09186 -0.00028 -0.00602 -0.01754 -0.02356 -3.11541 D56 0.06757 -0.00017 -0.00750 -0.01575 -0.02325 0.04433 D57 0.04424 -0.00021 -0.00431 -0.00973 -0.01405 0.03019 D58 -3.07952 -0.00010 -0.00579 -0.00795 -0.01374 -3.09326 D59 -2.24135 0.00011 0.00051 0.01739 0.01791 -2.22344 D60 2.01736 0.00008 0.00046 0.01682 0.01727 2.03463 D61 -0.11741 0.00007 0.00017 0.01695 0.01712 -0.10029 D62 0.90604 0.00004 -0.00128 0.00916 0.00789 0.91393 D63 -1.11844 0.00000 -0.00133 0.00860 0.00725 -1.11119 D64 3.02998 -0.00001 -0.00163 0.00873 0.00710 3.03708 D65 3.00130 -0.00012 -0.00245 -0.00102 -0.00349 2.99780 D66 0.27796 0.00034 0.00375 0.00663 0.01040 0.28836 D67 -0.15755 -0.00023 -0.00102 -0.00276 -0.00380 -0.16135 D68 -2.88089 0.00023 0.00519 0.00489 0.01010 -2.87079 D69 -0.57956 0.00010 0.00244 0.00659 0.00904 -0.57052 D70 -2.65230 0.00102 0.00284 0.00814 0.01100 -2.64129 D71 1.57472 0.00003 0.00363 0.00994 0.01358 1.58830 D72 1.48929 0.00009 0.00242 0.00741 0.00984 1.49913 D73 -0.58345 0.00101 0.00282 0.00896 0.01180 -0.57165 D74 -2.63962 0.00003 0.00361 0.01076 0.01438 -2.62524 D75 -2.77094 0.00008 0.00294 0.00985 0.01279 -2.75815 D76 1.43950 0.00099 0.00335 0.01140 0.01475 1.45425 D77 -0.61667 0.00001 0.00413 0.01320 0.01733 -0.59934 D78 -1.79803 0.00006 -0.00241 -0.01385 -0.01628 -1.81431 D79 0.34833 0.00252 -0.00224 -0.01437 -0.01662 0.33171 D80 2.43054 -0.00136 -0.00269 -0.01714 -0.01983 2.41071 D81 2.42951 0.00104 -0.00300 -0.01529 -0.01830 2.41121 D82 -1.70732 0.00350 -0.00283 -0.01581 -0.01863 -1.72596 D83 0.37489 -0.00038 -0.00327 -0.01858 -0.02184 0.35305 D84 0.35353 0.00021 -0.00324 -0.01538 -0.01863 0.33490 D85 2.49989 0.00267 -0.00306 -0.01590 -0.01896 2.48092 D86 -1.70109 -0.00121 -0.00351 -0.01867 -0.02217 -1.72326 D87 -0.84157 0.00032 -0.00385 0.01257 0.00872 -0.83285 D88 1.34214 0.00011 -0.00398 0.01005 0.00611 1.34826 D89 -2.99560 -0.00035 -0.00295 0.01372 0.01073 -2.98487 D90 0.74584 -0.00025 -0.00276 -0.01622 -0.01897 0.72687 D91 -1.34718 -0.00030 -0.00162 -0.01590 -0.01751 -1.36468 D92 2.94776 -0.00033 -0.00148 -0.01779 -0.01928 2.92849 D93 2.73900 0.00009 -0.00152 -0.01219 -0.01369 2.72531 D94 0.64598 0.00005 -0.00038 -0.01187 -0.01222 0.63376 D95 -1.34226 0.00002 -0.00024 -0.01376 -0.01399 -1.35625 D96 -1.37319 -0.00034 -0.00317 -0.01400 -0.01715 -1.39034 D97 2.81697 -0.00039 -0.00203 -0.01368 -0.01568 2.80129 D98 0.82873 -0.00042 -0.00189 -0.01557 -0.01746 0.81127 D99 -2.97635 0.00022 0.00255 0.00572 0.00828 -2.96808 D100 -0.83638 -0.00056 0.00224 0.00591 0.00815 -0.82824 D101 1.27703 0.00039 0.00261 0.00381 0.00640 1.28344 D102 1.31963 -0.00013 0.00118 0.00376 0.00493 1.32457 D103 -2.82358 -0.00091 0.00087 0.00395 0.00480 -2.81878 D104 -0.71016 0.00004 0.00124 0.00185 0.00306 -0.70710 D105 -0.84513 0.00024 0.00245 0.01083 0.01329 -0.83184 D106 1.29484 -0.00055 0.00213 0.01102 0.01317 1.30800 D107 -2.87493 0.00040 0.00251 0.00892 0.01142 -2.86351 D108 2.38579 0.00007 -0.00018 -0.00070 -0.00090 2.38489 D109 -1.77621 0.00017 0.00089 -0.00282 -0.00194 -1.77815 D110 0.24828 0.00004 -0.00069 -0.00731 -0.00799 0.24030 D111 2.75102 0.00019 -0.00278 -0.00064 -0.00341 2.74761 D112 0.63505 -0.00130 -0.00125 -0.00182 -0.00307 0.63199 D113 -1.45557 0.00025 -0.00208 -0.00045 -0.00253 -1.45809 D114 -1.47576 -0.00081 -0.00246 0.00297 0.00051 -1.47525 D115 2.69145 -0.00230 -0.00094 0.00180 0.00086 2.69231 D116 0.60083 -0.00075 -0.00176 0.00316 0.00139 0.60223 D117 0.66765 0.00014 -0.00171 0.00066 -0.00104 0.66660 D118 -1.44832 -0.00135 -0.00018 -0.00052 -0.00070 -1.44902 D119 2.74424 0.00020 -0.00101 0.00085 -0.00016 2.74409 D120 1.19053 0.00056 -0.00419 0.00271 -0.00148 1.18905 D121 -0.97691 0.00117 -0.00556 -0.00267 -0.00823 -0.98514 D122 -2.97907 0.00003 -0.00561 -0.00067 -0.00628 -2.98535 D123 1.73202 0.00003 -0.00292 0.00990 0.00699 1.73901 D124 -0.37632 0.00008 -0.00279 0.01685 0.01406 -0.36226 D125 -2.48552 -0.00002 -0.00047 0.01377 0.01332 -2.47220 D126 -2.44553 -0.00013 -0.00340 0.01332 0.00993 -2.43560 D127 1.72932 -0.00009 -0.00327 0.02027 0.01700 1.74632 D128 -0.37988 -0.00018 -0.00095 0.01719 0.01626 -0.36362 D129 -0.41385 0.00001 -0.00313 0.01444 0.01131 -0.40254 D130 -2.52219 0.00005 -0.00300 0.02139 0.01838 -2.50381 D131 1.65180 -0.00004 -0.00068 0.01831 0.01764 1.66944 D132 1.36608 0.00016 0.01410 0.03242 0.04652 1.41261 D133 -0.84601 0.00021 0.01329 0.03178 0.04508 -0.80093 D134 -2.77101 0.00040 0.01324 0.02697 0.04019 -2.73082 D135 0.88178 0.00104 -0.00403 -0.01641 -0.02045 0.86134 D136 3.01561 0.00162 -0.00338 -0.02513 -0.02851 2.98710 D137 -1.15628 -0.00033 -0.00369 -0.01596 -0.01966 -1.17594 D138 -1.25109 -0.00017 -0.00572 -0.01736 -0.02312 -1.27421 D139 0.88273 0.00041 -0.00507 -0.02609 -0.03118 0.85155 D140 2.99403 -0.00154 -0.00539 -0.01692 -0.02234 2.97169 D141 2.96199 0.00036 -0.00590 -0.01721 -0.02307 2.93892 D142 -1.18737 0.00094 -0.00524 -0.02593 -0.03113 -1.21850 D143 0.92393 -0.00101 -0.00556 -0.01676 -0.02229 0.90164 D144 -2.05914 -0.00029 0.00127 0.02088 0.02216 -2.03698 D145 -0.00325 -0.00040 0.00241 0.02241 0.02481 0.02155 D146 2.12752 0.00032 0.00395 0.02487 0.02882 2.15635 D147 -2.73304 0.00003 -0.00450 -0.04202 -0.04652 -2.77956 D148 1.44425 -0.00097 -0.00373 -0.04065 -0.04437 1.39987 D149 -0.68262 0.00130 -0.00436 -0.03934 -0.04370 -0.72632 D150 1.41875 0.00094 -0.00247 -0.03756 -0.04000 1.37875 D151 -0.68715 -0.00005 -0.00170 -0.03619 -0.03786 -0.72500 D152 -2.81401 0.00222 -0.00232 -0.03487 -0.03718 -2.85120 D153 -0.62137 -0.00001 -0.00345 -0.03903 -0.04250 -0.66388 D154 -2.72727 -0.00101 -0.00268 -0.03766 -0.04035 -2.76763 D155 1.42904 0.00126 -0.00331 -0.03634 -0.03968 1.38937 D156 -1.52920 0.00049 0.00029 0.01500 0.01526 -1.51394 D157 0.49800 -0.00034 -0.00171 0.01049 0.00878 0.50678 D158 2.63546 0.00096 -0.00096 0.01243 0.01146 2.64692 D159 -2.99935 -0.00004 -0.00519 -0.03581 -0.04096 -3.04032 D160 0.49098 0.00044 -0.00145 0.00138 -0.00010 0.49088 D161 -0.85033 0.00048 -0.00552 -0.03593 -0.04142 -0.89175 D162 2.64000 0.00096 -0.00178 0.00126 -0.00055 2.63945 D163 1.19672 -0.00048 -0.00510 -0.03662 -0.04169 1.15503 D164 -1.59613 0.00000 -0.00136 0.00057 -0.00082 -1.59696 D165 1.69001 0.00114 0.00063 -0.01787 -0.01725 1.67277 D166 -0.38042 0.00086 -0.00062 -0.01660 -0.01723 -0.39765 D167 -2.55099 0.00297 -0.00027 -0.01699 -0.01726 -2.56825 D168 2.31342 0.00048 0.01632 0.16878 0.18507 2.49849 D169 -0.79426 0.00034 0.01505 0.09848 0.11360 -0.68066 D170 -1.85020 0.00045 0.01718 0.16378 0.18089 -1.66931 D171 1.32530 0.00030 0.01591 0.09348 0.10942 1.43472 D172 0.23294 0.00059 0.01601 0.16883 0.18479 0.41773 D173 -2.87474 0.00045 0.01474 0.09854 0.11332 -2.76142 D174 1.99246 0.00014 0.00425 -0.02029 -0.01602 1.97644 D175 -0.07042 0.00040 0.00182 -0.01749 -0.01570 -0.08612 D176 -2.22529 -0.00019 0.00346 -0.02902 -0.02558 -2.25087 D177 2.52995 0.00465 0.00182 0.04076 0.04258 2.57253 D178 0.48214 0.00373 0.00192 0.04540 0.04734 0.52948 D179 -1.65672 0.00780 0.00302 0.03969 0.04269 -1.61403 D180 -2.19209 -0.00151 -0.00179 -0.00572 -0.00752 -2.19960 D181 -0.13758 -0.00025 -0.00209 -0.00459 -0.00666 -0.14424 D182 1.99375 -0.00330 -0.00187 -0.01045 -0.01233 1.98142 D183 2.75772 -0.00002 -0.00053 -0.02424 -0.02477 2.73295 D184 0.53178 -0.00013 -0.00164 -0.02469 -0.02633 0.50545 D185 -1.67717 0.00012 -0.00142 -0.02560 -0.02702 -1.70419 D186 -1.62016 0.00003 0.00072 0.00768 0.00840 -1.61176 D187 0.60032 0.00025 0.00142 0.00848 0.00990 0.61022 D188 2.81594 0.00002 0.00088 0.00934 0.01022 2.82617 D189 3.00651 -0.00012 -0.00395 -0.04362 -0.04756 2.95895 D190 0.74342 0.00194 -0.00270 -0.04706 -0.04980 0.69362 D191 -1.11212 -0.00319 -0.00400 -0.03813 -0.04210 -1.15423 D192 -0.12732 0.00000 -0.00141 -0.04019 -0.04159 -0.16891 D193 -2.40383 -0.00371 -0.00224 -0.04120 -0.04344 -2.44727 D194 2.02143 0.00373 -0.00093 -0.04002 -0.04095 1.98048 D195 -3.02555 0.00004 0.00139 -0.01425 -0.01287 -3.03842 D196 -1.15825 0.00002 0.00132 -0.01274 -0.01142 -1.16967 D197 1.05588 -0.00001 0.00141 -0.01369 -0.01228 1.04360 D198 1.87943 0.00106 -0.00548 -0.08030 -0.08578 1.79364 D199 -0.35071 0.00272 -0.00607 -0.08432 -0.09037 -0.44109 D200 -2.54682 0.00171 -0.00567 -0.08562 -0.09130 -2.63813 D201 2.83225 0.00229 0.00065 0.05786 0.05850 2.89075 D202 0.56936 -0.00045 0.00012 0.05945 0.05957 0.62893 D203 -1.66689 0.00560 0.00004 0.06036 0.06041 -1.60648 D204 -2.55694 0.00195 -0.00030 0.00276 0.00249 -2.55446 D205 -0.42174 0.00084 0.00075 0.00109 0.00185 -0.41989 D206 1.78427 0.00311 -0.00070 -0.00447 -0.00519 1.77907 D207 -2.96618 -0.00181 0.00319 0.00788 0.01107 -2.95511 D208 -0.77518 0.00056 0.00349 0.00941 0.01290 -0.76228 D209 1.50989 -0.00475 0.00377 0.01223 0.01601 1.52590 Item Value Threshold Converged? Maximum Force 0.011493 0.002500 NO RMS Force 0.001421 0.001667 YES Maximum Displacement 0.750510 0.010000 NO RMS Displacement 0.135475 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.399092 -4.148661 4.240347 2 1 0 1.683207 -0.713109 -1.158213 3 1 0 -7.757490 1.534095 -2.324289 4 1 0 -5.602023 1.756286 -1.197258 5 1 0 -5.886758 -2.068233 0.471979 6 1 0 -9.203233 -0.349856 -1.379738 7 1 0 -8.288206 -1.008725 -2.721584 8 1 0 5.578305 1.318778 -1.192681 9 1 0 -3.161451 0.741684 -2.206429 10 1 0 3.923608 -0.396665 -1.443014 11 1 0 -3.575829 -1.503437 -1.358213 12 1 0 5.017915 1.864452 1.514019 13 1 0 -1.817190 1.275588 0.487721 14 1 0 4.501565 -1.409393 1.384071 15 1 0 -4.288695 -0.574794 1.178757 16 1 0 4.209470 3.397265 -0.218306 17 1 0 3.142130 2.147977 -0.908712 18 1 0 -3.397065 3.265938 -1.186440 19 1 0 -1.670420 2.968167 -1.507702 20 1 0 -1.764994 -4.133352 2.681103 21 1 0 -1.820451 -3.072499 1.306785 22 1 0 -9.752587 -4.044776 -0.855756 23 1 0 -9.682022 -2.611834 -1.813821 24 1 0 7.249574 0.152495 -0.284274 25 1 0 -0.555624 0.594301 -1.282027 26 1 0 -1.353622 -1.478144 -0.199918 27 6 0 1.953399 -3.699081 3.355399 28 6 0 1.584482 -1.358951 -0.298887 29 6 0 0.797502 -2.658266 1.200911 30 6 0 2.128624 -2.442161 1.552802 31 6 0 0.033424 -3.446959 2.091149 32 6 0 -7.357258 0.691162 -1.768659 33 6 0 -6.171629 0.838215 -1.162100 34 6 0 -6.320063 -1.328369 -0.193970 35 6 0 -7.524327 -1.574961 -0.758859 36 6 0 -8.162866 -2.861672 -0.392898 37 6 0 -8.174415 -0.580034 -1.706557 38 6 0 5.408792 0.724722 -0.282672 39 6 0 -2.510832 0.438995 -1.372219 40 6 0 4.617252 -0.575050 -0.614951 41 6 0 -3.151844 -0.770483 -0.659514 42 6 0 4.442856 1.435140 0.687183 43 6 0 -2.596765 1.491902 -0.253596 44 6 0 3.862386 -0.856295 0.688769 45 6 0 -4.253723 -0.094476 0.193575 46 6 0 3.602297 2.518941 0.012010 47 6 0 -2.458017 2.915988 -0.750975 48 7 0 2.767848 -2.933594 2.617250 49 7 0 0.655215 -3.972320 3.166929 50 7 0 0.481386 -1.974621 0.035094 51 7 0 2.642501 -1.611844 0.559258 52 7 0 -5.598801 -0.174969 -0.387009 53 7 0 -1.284188 -3.693813 1.908199 54 7 0 -9.374577 -3.119004 -0.998108 55 8 0 6.977445 -3.240829 -2.133166 56 8 0 5.574607 -1.576975 -3.409924 57 8 0 0.957644 1.358092 2.128166 58 8 0 -1.084351 5.702985 1.515728 59 8 0 -7.678888 -3.660446 0.409814 60 8 0 7.591789 -0.708323 -1.977296 61 8 0 0.699444 1.693247 -0.399291 62 8 0 -0.106273 5.023662 -0.829500 63 8 0 3.551949 0.438176 1.205378 64 8 0 -3.885267 1.274650 0.334989 65 8 0 6.613350 0.467281 0.390748 66 8 0 -1.222068 0.201158 -1.879653 67 8 0 -2.233855 -1.369753 0.234007 68 8 0 5.417811 -1.724361 -0.926845 69 8 0 2.559861 2.995573 0.900982 70 8 0 -2.155355 3.833249 0.341421 71 8 0 0.186146 3.583256 1.343181 72 15 0 6.500370 -1.712414 -2.104087 73 15 0 1.096284 2.335695 0.874840 74 15 0 -0.752145 4.582485 0.421188 75 1 0 7.803039 -3.362809 -1.635023 76 1 0 6.080622 -1.276470 -4.183798 77 1 0 1.356724 1.690079 2.949434 78 1 0 -0.668471 6.545334 1.266980 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784270 0.0306855 0.0255073 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7645.2393001523 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63981806 A.U. after 12 cycles Convg = 0.8785D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005018608 RMS 0.000682989 Step number 58 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.17D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.16738 0.00122 0.00166 0.00306 0.00426 Eigenvalues --- 0.00636 0.00700 0.00753 0.01011 0.01131 Eigenvalues --- 0.01307 0.01477 0.01558 0.01834 0.01924 Eigenvalues --- 0.01967 0.02004 0.02165 0.02196 0.02225 Eigenvalues --- 0.02248 0.02292 0.02327 0.02381 0.02420 Eigenvalues --- 0.02525 0.02538 0.02608 0.02690 0.02735 Eigenvalues --- 0.02830 0.02872 0.03021 0.03094 0.03194 Eigenvalues --- 0.03450 0.03514 0.03575 0.03834 0.03865 Eigenvalues --- 0.04035 0.04094 0.04362 0.04465 0.04766 Eigenvalues --- 0.04859 0.04991 0.05030 0.05051 0.05070 Eigenvalues --- 0.05158 0.05180 0.05354 0.05438 0.05490 Eigenvalues --- 0.05567 0.05613 0.05658 0.05695 0.05742 Eigenvalues --- 0.05931 0.05965 0.06027 0.06376 0.06525 Eigenvalues --- 0.06578 0.06827 0.07122 0.07171 0.07646 Eigenvalues --- 0.07908 0.08122 0.08294 0.08504 0.08737 Eigenvalues --- 0.09956 0.10215 0.10642 0.11117 0.11479 Eigenvalues --- 0.12037 0.12103 0.12720 0.13435 0.13745 Eigenvalues --- 0.14241 0.14328 0.14487 0.14759 0.15261 Eigenvalues --- 0.15353 0.15455 0.15734 0.15921 0.15938 Eigenvalues --- 0.15965 0.15993 0.15996 0.16000 0.16004 Eigenvalues --- 0.16011 0.16030 0.16077 0.16160 0.16176 Eigenvalues --- 0.16592 0.16722 0.16917 0.17340 0.18354 Eigenvalues --- 0.18889 0.18998 0.19268 0.19534 0.19786 Eigenvalues --- 0.20194 0.20448 0.20677 0.21047 0.21432 Eigenvalues --- 0.21901 0.21987 0.22169 0.22667 0.23235 Eigenvalues --- 0.23367 0.23508 0.23573 0.23874 0.24198 Eigenvalues --- 0.24713 0.24846 0.24928 0.24957 0.25012 Eigenvalues --- 0.25140 0.25327 0.25489 0.25690 0.26253 Eigenvalues --- 0.26597 0.27234 0.27717 0.28043 0.28754 Eigenvalues --- 0.29205 0.29941 0.30446 0.33828 0.33925 Eigenvalues --- 0.34064 0.34093 0.34115 0.34211 0.34256 Eigenvalues --- 0.34288 0.34338 0.34346 0.34372 0.34458 Eigenvalues --- 0.34486 0.34559 0.34683 0.36244 0.37003 Eigenvalues --- 0.37331 0.38415 0.38834 0.39615 0.39866 Eigenvalues --- 0.40173 0.41210 0.41710 0.42563 0.43097 Eigenvalues --- 0.43952 0.44373 0.44648 0.46334 0.48393 Eigenvalues --- 0.48549 0.48955 0.49662 0.50016 0.50254 Eigenvalues --- 0.50617 0.50869 0.51339 0.51760 0.51994 Eigenvalues --- 0.53057 0.53290 0.53465 0.54844 0.55444 Eigenvalues --- 0.56002 0.56453 0.56535 0.57575 0.58554 Eigenvalues --- 0.60775 0.60976 0.61125 0.61720 0.62413 Eigenvalues --- 0.63451 0.65050 0.69340 0.71748 0.76688 Eigenvalues --- 0.76816 0.76853 0.78016 0.83259 0.91311 Eigenvalues --- 0.92394 0.93703 0.94644 0.96258 0.99158 Eigenvalues --- 0.99362 0.99601 1.00131 1.00777 1.01138 Eigenvalues --- 1.75242 4.97001 16.109011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.167380 Eigenvector: 1 R1 -0.00670 R2 0.00026 R3 -0.00829 R4 -0.00734 R5 -0.00338 R6 0.00323 R7 -0.00107 R8 0.00661 R9 -0.00908 R10 0.00199 R11 0.00875 R12 -0.00393 R13 0.00864 R14 0.00254 R15 0.00274 R16 -0.00164 R17 0.00199 R18 0.00060 R19 0.00096 R20 -0.00436 R21 -0.01054 R22 -0.00970 R23 -0.01011 R24 0.00174 R25 -0.00032 R26 -0.02142 R27 0.00153 R28 0.00249 R29 0.00300 R30 0.00196 R31 -0.00303 R32 -0.01117 R33 -0.01090 R34 0.00205 R35 -0.01041 R36 -0.00352 R37 -0.00395 R38 0.00167 R39 -0.00029 R40 -0.00549 R41 -0.00639 R42 -0.00513 R43 -0.00601 R44 0.00038 R45 -0.00781 R46 0.00188 R47 0.02282 R48 -0.00298 R49 -0.00264 R50 -0.00413 R51 0.00246 R52 -0.04021 R53 0.00681 R54 -0.00202 R55 -0.00488 R56 0.01434 R57 -0.01660 R58 -0.00613 R59 -0.03098 R60 -0.01348 R61 0.00050 R62 -0.00273 R63 -0.01897 R64 0.02096 R65 -0.01249 R66 0.01662 R67 -0.00742 R68 -0.00550 R69 -0.01048 R70 -0.00830 R71 0.00161 R72 -0.00492 R73 -0.01042 R74 -0.00598 R75 -0.00150 R76 -0.00642 R77 -0.00345 R78 0.00891 R79 0.01149 R80 -0.00879 R81 -0.00271 R82 0.01695 A1 0.00165 A2 -0.00258 A3 -0.00011 A4 -0.00857 A5 0.01254 A6 -0.00382 A7 0.00488 A8 0.00892 A9 -0.01645 A10 -0.00854 A11 -0.00569 A12 0.01420 A13 0.00609 A14 -0.01664 A15 0.01056 A16 0.00238 A17 0.00381 A18 -0.00625 A19 0.00171 A20 0.00799 A21 -0.00997 A22 0.01845 A23 -0.01277 A24 -0.00533 A25 0.00442 A26 -0.00759 A27 0.00320 A28 0.01154 A29 -0.00980 A30 -0.00180 A31 0.00334 A32 -0.00570 A33 -0.00320 A34 0.00021 A35 -0.00644 A36 0.01115 A37 -0.00477 A38 -0.01603 A39 0.00549 A40 -0.00092 A41 0.02133 A42 -0.00627 A43 0.01039 A44 0.01281 A45 -0.03765 A46 -0.01173 A47 -0.00064 A48 0.03028 A49 0.02810 A50 0.01670 A51 0.00744 A52 -0.01727 A53 -0.03555 A54 0.00044 A55 0.00098 A56 -0.00585 A57 -0.00080 A58 -0.03372 A59 0.03742 A60 -0.00039 A61 0.00792 A62 0.00794 A63 -0.01064 A64 0.00942 A65 -0.00684 A66 -0.00920 A67 -0.03589 A68 0.00063 A69 0.00519 A70 0.00635 A71 0.00884 A72 0.01428 A73 -0.01097 A74 -0.00775 A75 0.03255 A76 0.05576 A77 -0.00309 A78 -0.06580 A79 -0.02489 A80 0.00370 A81 0.01175 A82 -0.01654 A83 0.02649 A84 0.00034 A85 0.00301 A86 0.00318 A87 0.03742 A88 -0.02084 A89 -0.01756 A90 -0.00249 A91 -0.00245 A92 0.01748 A93 -0.03720 A94 -0.05082 A95 0.02294 A96 0.05077 A97 0.00333 A98 -0.00719 A99 -0.00378 A100 0.00482 A101 -0.02516 A102 0.01339 A103 0.01710 A104 0.01631 A105 -0.03350 A106 -0.00241 A107 0.00345 A108 -0.03415 A109 0.00929 A110 0.00966 A111 0.01319 A112 0.00727 A113 0.01069 A114 0.00184 A115 0.00609 A116 0.00734 A117 -0.04155 A118 0.03361 A119 0.00196 A120 0.05689 A121 -0.00625 A122 -0.06544 A123 0.02247 A124 0.08039 A125 0.02003 A126 -0.00542 A127 -0.01106 A128 -0.01129 A129 0.00144 A130 0.00811 A131 -0.00658 A132 0.02413 A133 -0.00472 A134 -0.02257 A135 0.04315 A136 -0.03231 A137 -0.00134 A138 -0.03850 A139 -0.02459 A140 0.00493 A141 -0.03577 A142 0.10027 D1 0.02759 D2 -0.03722 D3 -0.03072 D4 0.03376 D5 0.02106 D6 -0.04369 D7 -0.04539 D8 -0.02781 D9 0.01782 D10 0.03539 D11 0.01689 D12 0.00480 D13 -0.03130 D14 -0.04339 D15 -0.02157 D16 -0.05131 D17 0.03885 D18 0.00912 D19 0.05349 D20 -0.00444 D21 0.01010 D22 0.02486 D23 0.01619 D24 -0.00994 D25 0.00394 D26 -0.02219 D27 -0.00049 D28 0.02807 D29 0.05642 D30 -0.00708 D31 0.02640 D32 -0.03710 D33 -0.00176 D34 -0.00932 D35 0.00363 D36 -0.00393 D37 0.01365 D38 0.01454 D39 0.01409 D40 0.00824 D41 0.00914 D42 0.00868 D43 -0.00853 D44 -0.01198 D45 -0.00145 D46 -0.00490 D47 0.01642 D48 0.02608 D49 -0.00479 D50 0.00487 D51 -0.02007 D52 -0.01784 D53 0.00099 D54 0.00323 D55 -0.00059 D56 0.00253 D57 -0.01034 D58 -0.00721 D59 -0.00715 D60 -0.00540 D61 -0.00900 D62 0.00314 D63 0.00489 D64 0.00129 D65 0.03629 D66 -0.04729 D67 0.03317 D68 -0.05041 D69 0.01509 D70 -0.00785 D71 0.02104 D72 -0.00600 D73 -0.02894 D74 -0.00006 D75 -0.00463 D76 -0.02756 D77 0.00132 D78 0.00169 D79 0.02422 D80 0.01387 D81 0.01481 D82 0.03733 D83 0.02698 D84 -0.00633 D85 0.01619 D86 0.00585 D87 -0.04837 D88 -0.03401 D89 -0.02747 D90 0.01660 D91 0.04365 D92 0.04625 D93 0.02919 D94 0.05624 D95 0.05884 D96 0.05787 D97 0.08492 D98 0.08752 D99 -0.05871 D100 -0.07984 D101 -0.05298 D102 -0.06941 D103 -0.09054 D104 -0.06368 D105 -0.07662 D106 -0.09775 D107 -0.07090 D108 -0.19837 D109 -0.21322 D110 -0.20705 D111 -0.04137 D112 -0.06282 D113 -0.01029 D114 -0.01046 D115 -0.03190 D116 0.02062 D117 -0.06069 D118 -0.08214 D119 -0.02962 D120 -0.02003 D121 -0.03724 D122 0.00472 D123 -0.04828 D124 -0.02401 D125 -0.03283 D126 -0.06972 D127 -0.04545 D128 -0.05428 D129 -0.04335 D130 -0.01909 D131 -0.02791 D132 0.05996 D133 0.03006 D134 0.05191 D135 0.09583 D136 0.08747 D137 0.04907 D138 0.07306 D139 0.06470 D140 0.02630 D141 0.08200 D142 0.07364 D143 0.03524 D144 -0.01214 D145 -0.01223 D146 -0.01022 D147 0.11406 D148 0.13898 D149 0.11094 D150 0.15564 D151 0.18055 D152 0.15252 D153 0.13043 D154 0.15535 D155 0.12731 D156 0.05124 D157 0.01677 D158 0.03770 D159 -0.10670 D160 -0.08263 D161 -0.08941 D162 -0.06534 D163 -0.10549 D164 -0.08143 D165 -0.00881 D166 -0.01034 D167 -0.03897 D168 0.07083 D169 0.06839 D170 0.03121 D171 0.02877 D172 0.05444 D173 0.05200 D174 0.01765 D175 0.02583 D176 0.02920 D177 -0.10888 D178 -0.12357 D179 -0.08389 D180 -0.10013 D181 -0.11200 D182 -0.12672 D183 0.01013 D184 0.01267 D185 0.01400 D186 -0.00507 D187 -0.00385 D188 0.00049 D189 -0.05005 D190 -0.03456 D191 -0.00451 D192 -0.09884 D193 -0.07205 D194 -0.16199 D195 0.12059 D196 0.13909 D197 0.13088 D198 0.06254 D199 0.06857 D200 0.05150 D201 0.18771 D202 0.21955 D203 0.17457 D204 0.07085 D205 0.08282 D206 0.05612 D207 -0.04103 D208 -0.07740 D209 -0.01570 Cosine: 0.452 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95581 0.12128 -0.07709 Cosine: 1.000 > 0.840 Length: 0.994 GDIIS step was calculated using 3 of the last 58 vectors. Iteration 1 RMS(Cart)= 0.12003772 RMS(Int)= 0.00332223 Iteration 2 RMS(Cart)= 0.00769574 RMS(Int)= 0.00021556 Iteration 3 RMS(Cart)= 0.00003018 RMS(Int)= 0.00021522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021522 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05616 0.00009 -0.00000 -0.00036 -0.00036 2.05579 R2 2.03994 0.00006 -0.00001 0.00089 0.00088 2.04082 R3 2.05229 0.00004 -0.00000 -0.00004 -0.00005 2.05224 R4 2.04278 0.00009 -0.00000 0.00075 0.00074 2.04352 R5 2.05158 -0.00005 -0.00000 -0.00159 -0.00159 2.04999 R6 2.08578 -0.00010 -0.00001 0.00063 0.00063 2.08641 R7 2.09325 -0.00008 0.00002 -0.00126 -0.00124 2.09201 R8 2.07849 0.00004 -0.00000 -0.00086 -0.00086 2.07763 R9 2.07941 -0.00030 0.00002 -0.00351 -0.00349 2.07593 R10 2.06893 -0.00002 0.00001 0.00020 0.00022 2.06914 R11 2.07454 -0.00013 -0.00001 0.00113 0.00112 2.07566 R12 2.06894 0.00014 -0.00000 0.00080 0.00080 2.06973 R13 2.07361 -0.00019 -0.00003 0.00268 0.00264 2.07625 R14 2.06829 -0.00007 -0.00001 0.00130 0.00129 2.06958 R15 2.07226 -0.00026 0.00001 -0.00229 -0.00228 2.06998 R16 2.06418 0.00032 -0.00001 -0.00059 -0.00060 2.06359 R17 2.06759 -0.00004 -0.00000 0.00203 0.00202 2.06961 R18 2.06483 -0.00017 0.00001 0.00005 0.00006 2.06489 R19 2.06635 -0.00005 0.00000 0.00069 0.00069 2.06704 R20 1.91017 0.00000 -0.00001 0.00158 0.00157 1.91174 R21 1.92280 0.00051 -0.00004 -0.00067 -0.00071 1.92209 R22 1.90872 0.00020 0.00001 0.00058 0.00059 1.90931 R23 1.90584 0.00017 0.00001 0.00079 0.00079 1.90664 R24 1.85109 0.00016 -0.00001 -0.00103 -0.00104 1.85005 R25 1.84756 -0.00038 -0.00000 0.00080 0.00080 1.84836 R26 1.86581 0.00108 -0.00002 -0.00521 -0.00523 1.86058 R27 2.53122 -0.00012 -0.00002 0.00103 0.00102 2.53224 R28 2.53213 -0.00010 0.00000 0.00099 0.00099 2.53313 R29 2.46927 0.00013 0.00001 -0.00079 -0.00080 2.46847 R30 2.61833 0.00013 -0.00002 0.00199 0.00206 2.62038 R31 2.63372 -0.00012 -0.00000 0.00017 0.00012 2.63384 R32 2.67139 0.00057 -0.00000 -0.00425 -0.00426 2.66713 R33 2.62286 0.00037 -0.00001 -0.00014 -0.00027 2.62259 R34 2.52345 0.00017 -0.00001 -0.00163 -0.00162 2.52183 R35 2.63251 -0.00006 -0.00001 -0.00096 -0.00088 2.63163 R36 2.54933 0.00043 -0.00002 -0.00178 -0.00182 2.54751 R37 2.55673 0.00061 -0.00003 0.00642 0.00640 2.56313 R38 2.53199 -0.00018 0.00000 -0.00081 -0.00082 2.53117 R39 2.85814 -0.00004 -0.00000 -0.00028 -0.00031 2.85783 R40 2.64254 0.00042 0.00000 0.00035 0.00037 2.64290 R41 2.55649 0.00011 0.00001 -0.00012 -0.00011 2.55638 R42 2.59644 0.00046 -0.00001 0.00131 0.00132 2.59776 R43 2.80119 0.00010 -0.00001 -0.00504 -0.00505 2.79614 R44 2.87252 0.00008 0.00001 0.00010 0.00010 2.87262 R45 2.60532 -0.00015 0.00001 0.00600 0.00600 2.61132 R46 2.32722 -0.00003 0.00001 0.00057 0.00057 2.32779 R47 2.94358 -0.00104 0.00007 0.00074 0.00083 2.94441 R48 2.91431 -0.00012 0.00002 -0.00161 -0.00175 2.91257 R49 2.65285 0.00003 -0.00005 0.00317 0.00313 2.65597 R50 2.91636 -0.00083 -0.00011 0.01093 0.01081 2.92717 R51 2.90755 -0.00075 -0.00005 0.00239 0.00237 2.90992 R52 2.65570 0.00041 -0.00004 0.00091 0.00087 2.65657 R53 2.89604 0.00061 -0.00000 -0.00287 -0.00271 2.89333 R54 2.71167 -0.00081 -0.00001 -0.00078 -0.00078 2.71088 R55 2.92687 0.00072 -0.00007 0.00124 0.00112 2.92799 R56 2.67262 -0.00059 -0.00002 -0.00829 -0.00831 2.66431 R57 2.88888 0.00025 0.00005 0.00669 0.00674 2.89563 R58 2.70975 0.00025 0.00003 -0.00112 -0.00119 2.70855 R59 2.86258 -0.00029 0.00001 -0.00041 -0.00040 2.86218 R60 2.70823 -0.00042 0.00011 -0.00500 -0.00484 2.70339 R61 2.72261 -0.00028 0.00006 -0.00054 -0.00048 2.72214 R62 2.69835 0.00011 -0.00001 -0.00479 -0.00472 2.69363 R63 2.77268 -0.00125 0.00011 -0.00083 -0.00071 2.77197 R64 2.69262 0.00013 -0.00005 0.00959 0.00953 2.70215 R65 2.74116 -0.00084 0.00004 -0.01167 -0.01163 2.72953 R66 2.75557 -0.00110 0.00002 -0.00166 -0.00163 2.75394 R67 3.02622 0.00040 -0.00003 -0.00155 -0.00158 3.02464 R68 1.83667 0.00016 -0.00001 -0.00067 -0.00068 1.83598 R69 3.03570 0.00040 0.00001 -0.00876 -0.00876 3.02694 R70 1.83725 -0.00003 -0.00000 -0.00092 -0.00092 1.83633 R71 3.01514 0.00039 -0.00004 -0.00135 -0.00139 3.01375 R72 1.83601 -0.00001 -0.00001 -0.00025 -0.00027 1.83575 R73 3.02586 0.00056 -0.00001 -0.00197 -0.00199 3.02388 R74 1.83642 -0.00032 -0.00000 -0.00092 -0.00093 1.83550 R75 2.81276 -0.00042 -0.00001 0.00005 0.00004 2.81280 R76 2.79886 0.00105 -0.00006 -0.00172 -0.00177 2.79708 R77 2.78759 0.00003 0.00002 0.00021 0.00024 2.78783 R78 3.02236 0.00035 -0.00008 0.00848 0.00840 3.03076 R79 3.03428 -0.00095 -0.00002 -0.00014 -0.00017 3.03411 R80 3.00978 -0.00131 -0.00002 -0.00160 -0.00162 3.00816 R81 3.04950 0.00242 -0.00006 0.01096 0.01089 3.06039 R82 3.12172 0.00056 -0.00009 -0.00348 -0.00356 3.11816 A1 2.02113 -0.00006 0.00001 0.00098 0.00100 2.02213 A2 2.01196 0.00015 -0.00000 -0.00068 -0.00068 2.01128 A3 2.24992 -0.00008 -0.00001 -0.00034 -0.00037 2.24955 A4 2.16828 0.00033 -0.00006 0.00213 0.00189 2.17017 A5 2.13222 0.00017 0.00004 -0.00454 -0.00466 2.12756 A6 1.98267 -0.00050 0.00003 0.00237 0.00250 1.98518 A7 2.03056 -0.00003 -0.00004 0.00104 0.00096 2.03152 A8 1.93182 -0.00054 0.00003 0.00317 0.00315 1.93497 A9 2.31946 0.00058 0.00002 -0.00340 -0.00341 2.31605 A10 2.21605 0.00018 0.00002 -0.00139 -0.00150 2.21455 A11 1.83865 0.00035 -0.00001 -0.00132 -0.00117 1.83748 A12 2.22849 -0.00052 -0.00001 0.00274 0.00260 2.23109 A13 2.06046 -0.00040 0.00004 0.00260 0.00260 2.06306 A14 2.14483 0.00052 0.00001 -0.00367 -0.00364 2.14118 A15 2.07790 -0.00012 -0.00005 0.00107 0.00104 2.07894 A16 2.06296 0.00011 -0.00002 0.00116 0.00117 2.06413 A17 2.06491 -0.00004 0.00002 -0.00125 -0.00121 2.06370 A18 2.15525 -0.00007 -0.00001 0.00005 -0.00001 2.15524 A19 2.14690 -0.00034 0.00003 0.00009 0.00013 2.14702 A20 2.00152 -0.00009 0.00001 0.00069 0.00071 2.00222 A21 2.13399 0.00043 -0.00003 -0.00065 -0.00071 2.13328 A22 2.07968 -0.00010 0.00003 -0.00141 -0.00139 2.07829 A23 2.03617 0.00016 0.00000 0.00123 0.00123 2.03740 A24 2.16717 -0.00005 -0.00003 0.00024 0.00020 2.16737 A25 2.02483 0.00019 -0.00002 0.00039 0.00034 2.02518 A26 2.11967 0.00024 -0.00001 -0.00136 -0.00145 2.11822 A27 2.13868 -0.00043 0.00003 0.00090 0.00090 2.13957 A28 2.01778 -0.00022 0.00001 0.00228 0.00228 2.02006 A29 2.15874 0.00021 0.00001 0.00003 0.00003 2.15876 A30 2.10653 0.00000 -0.00001 -0.00243 -0.00245 2.10407 A31 1.82997 -0.00003 -0.00001 0.00099 0.00097 1.83094 A32 1.91823 0.00003 0.00003 -0.00248 -0.00244 1.91579 A33 1.92893 0.00005 -0.00002 -0.00045 -0.00044 1.92849 A34 1.92106 -0.00003 0.00000 -0.00172 -0.00170 1.91937 A35 1.94112 0.00007 0.00001 0.00048 0.00050 1.94162 A36 1.92267 -0.00008 -0.00001 0.00297 0.00290 1.92557 A37 1.93104 0.00027 -0.00002 0.00222 0.00235 1.93339 A38 1.94770 -0.00016 -0.00004 0.00188 0.00197 1.94967 A39 1.94303 0.00010 -0.00000 -0.00361 -0.00371 1.93931 A40 1.77242 0.00035 -0.00001 0.00659 0.00609 1.77851 A41 1.96636 -0.00053 0.00007 -0.00329 -0.00312 1.96324 A42 1.89677 -0.00003 0.00001 -0.00297 -0.00281 1.89396 A43 1.89663 0.00006 0.00008 0.00553 0.00557 1.90220 A44 1.90700 0.00020 -0.00011 0.01385 0.01371 1.92071 A45 1.89130 -0.00021 0.00004 -0.00594 -0.00586 1.88543 A46 1.74910 -0.00002 -0.00012 0.00253 0.00228 1.75138 A47 1.99876 0.00044 0.00013 -0.00136 -0.00123 1.99753 A48 2.01479 -0.00044 -0.00003 -0.01232 -0.01229 2.00249 A49 1.92552 0.00019 -0.00001 0.00592 0.00597 1.93149 A50 1.94041 0.00035 0.00006 -0.01027 -0.01017 1.93023 A51 1.89607 -0.00003 0.00004 -0.00134 -0.00142 1.89466 A52 1.79462 -0.00013 0.00002 0.00182 0.00160 1.79622 A53 2.01661 -0.00042 -0.00000 0.00520 0.00526 2.02188 A54 1.88885 0.00007 -0.00010 -0.00218 -0.00218 1.88668 A55 1.97115 0.00006 0.00004 -0.00386 -0.00376 1.96739 A56 1.94679 0.00003 0.00015 -0.00824 -0.00803 1.93877 A57 1.94968 0.00010 0.00005 0.00057 0.00061 1.95029 A58 1.78012 0.00035 -0.00026 0.00529 0.00489 1.78501 A59 1.93290 -0.00088 0.00007 0.00217 0.00225 1.93515 A60 1.87416 0.00036 -0.00009 0.00471 0.00463 1.87879 A61 1.90349 0.00042 0.00006 -0.00402 -0.00384 1.89965 A62 1.92234 0.00001 -0.00006 -0.01176 -0.01194 1.91040 A63 1.90292 -0.00073 -0.00006 0.00295 0.00294 1.90586 A64 1.97493 -0.00179 -0.00004 0.01842 0.01862 1.99355 A65 1.87144 -0.00016 -0.00003 0.00352 0.00305 1.87449 A66 1.88693 0.00226 0.00014 -0.00902 -0.00881 1.87812 A67 1.89293 0.00044 0.00011 -0.01555 -0.01546 1.87747 A68 1.91992 -0.00025 0.00003 -0.00230 -0.00231 1.91761 A69 1.90859 -0.00021 0.00003 0.00893 0.00901 1.91759 A70 1.98177 -0.00123 -0.00013 0.00413 0.00402 1.98579 A71 1.81839 0.00028 -0.00014 0.00602 0.00586 1.82424 A72 1.93876 0.00101 0.00010 -0.00083 -0.00075 1.93801 A73 1.92358 -0.00044 0.00002 0.00220 0.00221 1.92580 A74 1.86144 -0.00060 -0.00014 0.00293 0.00276 1.86420 A75 1.93398 0.00026 0.00003 0.00725 0.00732 1.94129 A76 2.02286 0.00116 0.00001 -0.00859 -0.00849 2.01437 A77 1.82193 -0.00017 -0.00005 -0.00016 -0.00041 1.82152 A78 1.90060 -0.00018 0.00015 -0.00312 -0.00294 1.89766 A79 1.90324 0.00025 0.00014 -0.00191 -0.00173 1.90150 A80 1.87783 -0.00065 0.00026 -0.00809 -0.00786 1.86997 A81 1.91767 0.00005 -0.00001 0.00770 0.00770 1.92536 A82 1.99358 0.00069 -0.00027 0.00969 0.00948 2.00306 A83 1.86511 -0.00071 -0.00002 0.00214 0.00201 1.86712 A84 1.90609 0.00038 -0.00009 -0.00915 -0.00921 1.89688 A85 1.90602 0.00017 0.00007 -0.00715 -0.00711 1.89891 A86 1.93644 -0.00248 0.00016 -0.00752 -0.00737 1.92908 A87 1.83845 -0.00028 -0.00001 -0.00472 -0.00469 1.83376 A88 1.94179 0.00118 -0.00012 -0.00182 -0.00204 1.93975 A89 1.90168 -0.00178 -0.00007 0.00961 0.00949 1.91117 A90 1.93630 0.00307 -0.00003 0.01154 0.01148 1.94778 A91 1.90491 0.00030 0.00005 0.00073 0.00078 1.90568 A92 1.93182 0.00042 -0.00022 0.00881 0.00862 1.94044 A93 1.84988 -0.00034 -0.00012 0.00944 0.00936 1.85925 A94 1.91565 -0.00089 0.00019 -0.00250 -0.00237 1.91328 A95 1.91657 -0.00096 0.00011 -0.00197 -0.00195 1.91462 A96 1.94379 0.00148 -0.00003 -0.01396 -0.01401 1.92977 A97 1.93749 0.00001 0.00001 0.00100 0.00100 1.93849 A98 2.07065 0.00032 -0.00000 -0.00191 -0.00197 2.06868 A99 1.82812 0.00054 -0.00004 -0.00344 -0.00347 1.82465 A100 1.84298 0.00017 -0.00000 -0.00095 -0.00120 1.84178 A101 2.22245 0.00151 0.00012 -0.02965 -0.02979 2.19266 A102 2.16614 -0.00160 0.00004 0.01323 0.01227 2.17841 A103 2.06129 -0.00046 0.00003 0.00149 0.00146 2.06276 A104 2.15930 -0.00162 0.00011 -0.01139 -0.01133 2.14796 A105 2.06201 0.00207 -0.00008 0.00925 0.00911 2.07112 A106 2.05645 -0.00035 0.00011 -0.01879 -0.02012 2.03633 A107 2.02548 -0.00027 0.00005 -0.00379 -0.00490 2.02057 A108 2.07348 0.00078 0.00003 -0.02169 -0.02283 2.05066 A109 2.04972 0.00003 -0.00001 -0.01372 -0.01559 2.03413 A110 2.02432 -0.00003 0.00000 -0.01510 -0.01672 2.00759 A111 2.12836 -0.00016 -0.00001 -0.01156 -0.01316 2.11520 A112 1.94286 -0.00005 0.00006 0.00219 0.00225 1.94511 A113 1.95321 -0.00026 -0.00003 0.00902 0.00900 1.96220 A114 2.00307 -0.00016 -0.00003 0.00169 0.00166 2.00473 A115 1.92070 -0.00076 -0.00004 0.01016 0.01012 1.93082 A116 1.94386 -0.00016 0.00007 -0.00265 -0.00329 1.94057 A117 1.91494 0.00017 -0.00005 -0.00109 -0.00127 1.91368 A118 1.86050 -0.00056 -0.00003 0.00315 0.00312 1.86362 A119 1.91383 -0.00098 -0.00032 0.00015 -0.00017 1.91366 A120 1.92572 -0.00120 -0.00011 -0.00173 -0.00184 1.92389 A121 2.13132 -0.00030 -0.00007 -0.00021 -0.00028 2.13104 A122 2.10602 -0.00036 0.00030 0.02683 0.02712 2.13314 A123 2.11332 -0.00502 0.00091 0.00140 0.00232 2.11564 A124 2.24720 -0.00011 -0.00060 -0.01223 -0.01283 2.23437 A125 1.81047 -0.00009 -0.00001 0.00074 0.00072 1.81120 A126 2.01191 0.00004 -0.00000 0.00174 0.00173 2.01364 A127 1.78021 0.00001 0.00006 -0.00347 -0.00341 1.77679 A128 2.02077 0.00007 0.00007 0.00071 0.00078 2.02155 A129 1.78124 0.00023 -0.00001 -0.00212 -0.00213 1.77911 A130 2.02490 -0.00025 -0.00010 0.00158 0.00148 2.02638 A131 1.96785 -0.00073 0.00018 0.00885 0.00903 1.97688 A132 1.89464 0.00196 -0.00010 -0.00026 -0.00038 1.89426 A133 1.76879 0.00015 0.00020 -0.00939 -0.00920 1.75959 A134 2.02250 -0.00028 -0.00027 -0.00205 -0.00233 2.02017 A135 2.01961 -0.00017 -0.00028 0.00362 0.00335 2.02296 A136 1.76364 -0.00077 0.00034 -0.00282 -0.00250 1.76114 A137 2.05005 -0.00007 0.00003 -0.00789 -0.00787 2.04218 A138 1.75243 0.00169 0.00004 0.01604 0.01609 1.76852 A139 1.73109 -0.00006 -0.00004 -0.00102 -0.00102 1.73007 A140 2.07599 -0.00140 -0.00008 -0.00117 -0.00126 2.07473 A141 1.98824 0.00037 -0.00012 0.00570 0.00557 1.99380 A142 1.81710 -0.00026 0.00023 -0.01155 -0.01132 1.80578 D1 3.13172 -0.00023 0.00022 0.00812 0.00830 3.14001 D2 -0.03068 0.00014 0.00017 0.00524 0.00535 -0.02533 D3 3.13930 0.00020 -0.00009 -0.01218 -0.01232 3.12698 D4 0.01842 -0.00017 -0.00005 -0.00933 -0.00940 0.00902 D5 -3.11914 0.00044 -0.00011 -0.01519 -0.01562 -3.13476 D6 0.02496 0.00002 -0.00004 0.00657 0.00649 0.03146 D7 3.11122 -0.00029 0.00030 0.01557 0.01607 3.12729 D8 0.30223 -0.00016 -0.00014 0.06559 0.06492 0.36715 D9 -0.03282 0.00012 0.00023 -0.00566 -0.00543 -0.03825 D10 -2.84182 0.00025 -0.00021 0.04436 0.04343 -2.79839 D11 0.03883 0.00003 -0.00018 -0.02658 -0.02685 0.01198 D12 -3.10503 0.00000 0.00010 -0.01282 -0.01274 -3.11778 D13 3.13196 0.00023 0.00003 -0.01200 -0.01208 3.11988 D14 -0.01190 0.00021 0.00030 0.00176 0.00203 -0.00988 D15 -0.04961 -0.00003 0.00030 0.02024 0.02057 -0.02904 D16 3.09251 0.00040 0.00033 0.01613 0.01647 3.10898 D17 -3.12930 -0.00025 0.00003 0.00134 0.00151 -3.12779 D18 0.01282 0.00018 0.00007 -0.00277 -0.00259 0.01023 D19 -0.00740 -0.00015 -0.00017 -0.00503 -0.00516 -0.01255 D20 3.07490 0.00007 0.00008 0.01303 0.01307 3.08797 D21 -0.00032 -0.00007 -0.00005 0.01378 0.01384 0.01352 D22 -3.13914 -0.00004 -0.00038 -0.00297 -0.00339 3.14066 D23 0.02534 -0.00018 -0.00031 0.00202 0.00172 0.02706 D24 2.84803 0.00043 0.00014 -0.05622 -0.05682 2.79121 D25 -3.11854 -0.00020 -0.00003 0.01590 0.01600 -3.10255 D26 -0.29586 0.00041 0.00042 -0.04234 -0.04253 -0.33839 D27 0.02508 0.00010 -0.00020 -0.00476 -0.00492 0.02015 D28 -3.11702 -0.00031 -0.00024 -0.00082 -0.00097 -3.11799 D29 -2.96555 -0.00030 -0.00017 0.09390 0.09337 -2.87218 D30 -0.35617 -0.00012 0.00011 0.00391 0.00441 -0.35176 D31 0.17658 0.00014 -0.00013 0.08975 0.08923 0.26581 D32 2.78595 0.00032 0.00015 -0.00023 0.00027 2.78622 D33 0.00597 0.00008 -0.00003 -0.00139 -0.00141 0.00457 D34 3.10263 0.00001 0.00011 0.00236 0.00246 3.10509 D35 -3.12235 0.00010 -0.00015 0.00219 0.00207 -3.12028 D36 -0.02570 0.00003 -0.00001 0.00594 0.00593 -0.01977 D37 -0.89877 -0.00001 0.00029 -0.01863 -0.01835 -0.91712 D38 1.10821 -0.00005 0.00029 -0.01984 -0.01953 1.08868 D39 -3.02827 -0.00004 0.00030 -0.01839 -0.01809 -3.04636 D40 2.22954 -0.00002 0.00041 -0.02220 -0.02181 2.20774 D41 -2.04666 -0.00006 0.00042 -0.02340 -0.02299 -2.06965 D42 0.10004 -0.00006 0.00043 -0.02195 -0.02155 0.07850 D43 3.04049 -0.00008 -0.00032 0.01521 0.01487 3.05536 D44 -0.13865 -0.00031 0.00123 -0.00549 -0.00419 -0.14284 D45 -0.05963 -0.00001 -0.00045 0.01176 0.01131 -0.04832 D46 3.04441 -0.00024 0.00110 -0.00894 -0.00774 3.03667 D47 0.01167 0.00004 -0.00017 0.01285 0.01270 0.02437 D48 -3.13389 0.00006 -0.00006 -0.00535 -0.00536 -3.13925 D49 -3.10923 -0.00010 -0.00009 0.00968 0.00959 -3.09964 D50 0.02840 -0.00008 0.00002 -0.00852 -0.00847 0.01993 D51 -3.06330 -0.00010 0.00053 -0.01346 -0.01296 -3.07627 D52 0.11371 0.00019 -0.00093 0.00651 0.00568 0.11938 D53 0.05806 0.00003 0.00045 -0.01038 -0.00995 0.04811 D54 -3.04811 0.00032 -0.00101 0.00958 0.00869 -3.03942 D55 -3.11541 -0.00014 0.00060 -0.06123 -0.06064 3.10714 D56 0.04433 0.00004 0.00020 -0.05321 -0.05302 -0.00869 D57 0.03019 -0.00016 0.00048 -0.04281 -0.04232 -0.01213 D58 -3.09326 0.00001 0.00008 -0.03479 -0.03471 -3.12796 D59 -2.22344 0.00004 -0.00044 0.02444 0.02399 -2.19945 D60 2.03463 0.00001 -0.00042 0.02320 0.02276 2.05739 D61 -0.10029 0.00007 -0.00043 0.02300 0.02257 -0.07772 D62 0.91393 0.00007 -0.00032 0.00504 0.00473 0.91866 D63 -1.11119 0.00004 -0.00031 0.00380 0.00350 -1.10769 D64 3.03708 0.00009 -0.00031 0.00360 0.00330 3.04038 D65 2.99780 -0.00010 -0.00015 -0.02872 -0.02846 2.96934 D66 0.28836 0.00031 -0.00010 0.07690 0.07638 0.36474 D67 -0.16135 -0.00026 0.00024 -0.03645 -0.03580 -0.19715 D68 -2.87079 0.00014 0.00029 0.06917 0.06904 -2.80175 D69 -0.57052 -0.00003 0.00009 0.01592 0.01602 -0.55450 D70 -2.64129 -0.00045 0.00002 0.02413 0.02422 -2.61707 D71 1.58830 -0.00023 0.00013 0.02295 0.02313 1.61143 D72 1.49913 0.00010 0.00003 0.02263 0.02267 1.52179 D73 -0.57165 -0.00032 -0.00004 0.03084 0.03087 -0.54078 D74 -2.62524 -0.00011 0.00007 0.02966 0.02978 -2.59546 D75 -2.75815 0.00003 0.00007 0.02146 0.02146 -2.73669 D76 1.45425 -0.00039 -0.00001 0.02967 0.02967 1.48392 D77 -0.59934 -0.00017 0.00010 0.02849 0.02858 -0.57076 D78 -1.81431 -0.00012 -0.00011 -0.04396 -0.04418 -1.85850 D79 0.33171 -0.00104 -0.00018 -0.04936 -0.04960 0.28211 D80 2.41071 0.00060 -0.00005 -0.04727 -0.04731 2.36341 D81 2.41121 -0.00056 -0.00006 -0.05104 -0.05122 2.35999 D82 -1.72596 -0.00148 -0.00013 -0.05643 -0.05663 -1.78259 D83 0.35305 0.00016 -0.00000 -0.05434 -0.05434 0.29871 D84 0.33490 -0.00013 -0.00014 -0.04934 -0.04952 0.28538 D85 2.48092 -0.00104 -0.00020 -0.05473 -0.05493 2.42599 D86 -1.72326 0.00060 -0.00008 -0.05264 -0.05264 -1.77590 D87 -0.83285 -0.00008 -0.00049 0.01200 0.01151 -0.82134 D88 1.34826 -0.00004 -0.00047 0.00960 0.00935 1.35761 D89 -2.98487 0.00008 -0.00045 0.01407 0.01340 -2.97147 D90 0.72687 -0.00004 0.00116 -0.05331 -0.05217 0.67470 D91 -1.36468 -0.00032 0.00111 -0.04486 -0.04376 -1.40844 D92 2.92849 -0.00056 0.00132 -0.05380 -0.05248 2.87600 D93 2.72531 0.00020 0.00101 -0.03481 -0.03382 2.69150 D94 0.63376 -0.00008 0.00097 -0.02635 -0.02541 0.60836 D95 -1.35625 -0.00032 0.00117 -0.03530 -0.03413 -1.39039 D96 -1.39034 -0.00011 0.00096 -0.04884 -0.04790 -1.43824 D97 2.80129 -0.00040 0.00091 -0.04038 -0.03949 2.76180 D98 0.81127 -0.00063 0.00112 -0.04933 -0.04821 0.76306 D99 -2.96808 0.00022 -0.00048 0.03008 0.02960 -2.93847 D100 -0.82824 -0.00061 -0.00045 0.01855 0.01813 -0.81011 D101 1.28344 0.00013 -0.00049 0.02382 0.02337 1.30681 D102 1.32457 0.00009 -0.00047 0.01784 0.01732 1.34189 D103 -2.81878 -0.00074 -0.00045 0.00631 0.00584 -2.81293 D104 -0.70710 -0.00001 -0.00049 0.01158 0.01109 -0.69601 D105 -0.83184 -0.00020 -0.00053 0.02431 0.02374 -0.80810 D106 1.30800 -0.00104 -0.00050 0.01278 0.01226 1.32026 D107 -2.86351 -0.00030 -0.00054 0.01805 0.01751 -2.84600 D108 2.38489 -0.00047 0.00013 0.03788 0.03803 2.42292 D109 -1.77815 -0.00025 0.00034 0.03970 0.04005 -1.73810 D110 0.24030 -0.00027 0.00025 0.03301 0.03322 0.27352 D111 2.74761 0.00007 0.00000 -0.00935 -0.00928 2.73833 D112 0.63199 0.00039 0.00017 -0.00875 -0.00854 0.62345 D113 -1.45809 0.00006 0.00002 0.00018 0.00022 -1.45788 D114 -1.47525 0.00038 0.00003 -0.00618 -0.00615 -1.48140 D115 2.69231 0.00070 0.00020 -0.00559 -0.00540 2.68691 D116 0.60223 0.00037 0.00004 0.00335 0.00335 0.60558 D117 0.66660 -0.00014 -0.00001 -0.00023 -0.00024 0.66636 D118 -1.44902 0.00017 0.00016 0.00036 0.00050 -1.44852 D119 2.74409 -0.00015 0.00000 0.00930 0.00925 2.75334 D120 1.18905 0.00033 -0.00060 0.00182 0.00121 1.19026 D121 -0.98514 0.00041 -0.00061 -0.00882 -0.00952 -0.99466 D122 -2.98535 0.00077 -0.00057 -0.01264 -0.01311 -2.99846 D123 1.73901 0.00008 -0.00116 0.02722 0.02609 1.76509 D124 -0.36226 0.00027 -0.00141 0.03254 0.03113 -0.33113 D125 -2.47220 -0.00013 -0.00111 0.03653 0.03542 -2.43678 D126 -2.43560 0.00038 -0.00119 0.02180 0.02063 -2.41496 D127 1.74632 0.00057 -0.00143 0.02712 0.02568 1.77200 D128 -0.36362 0.00017 -0.00113 0.03111 0.02997 -0.33366 D129 -0.40254 -0.00031 -0.00126 0.02850 0.02726 -0.37527 D130 -2.50381 -0.00012 -0.00150 0.03382 0.03231 -2.47149 D131 1.66944 -0.00052 -0.00120 0.03781 0.03660 1.70603 D132 1.41261 -0.00022 -0.00087 0.06172 0.06085 1.47345 D133 -0.80093 0.00031 -0.00102 0.06468 0.06360 -0.73733 D134 -2.73082 0.00013 -0.00071 0.05499 0.05434 -2.67647 D135 0.86134 -0.00027 -0.00083 0.00844 0.00752 0.86886 D136 2.98710 -0.00096 -0.00071 -0.00718 -0.00794 2.97916 D137 -1.17594 -0.00029 -0.00090 0.01178 0.01083 -1.16511 D138 -1.27421 0.00043 -0.00084 0.00934 0.00833 -1.26589 D139 0.85155 -0.00025 -0.00071 -0.00627 -0.00714 0.84442 D140 2.97169 0.00041 -0.00091 0.01269 0.01164 2.98333 D141 2.93892 0.00021 -0.00086 -0.00021 -0.00087 2.93805 D142 -1.21850 -0.00048 -0.00074 -0.01582 -0.01633 -1.23483 D143 0.90164 0.00019 -0.00093 0.00314 0.00244 0.90409 D144 -2.03698 0.00021 0.00001 0.06212 0.06212 -1.97486 D145 0.02155 0.00024 0.00003 0.06089 0.06084 0.08239 D146 2.15635 -0.00070 0.00004 0.07985 0.07986 2.23621 D147 -2.77956 -0.00032 0.00032 0.04354 0.04386 -2.73570 D148 1.39987 -0.00038 0.00027 0.03862 0.03891 1.43878 D149 -0.72632 0.00046 0.00001 0.05212 0.05210 -0.67422 D150 1.37875 0.00016 0.00026 0.06249 0.06275 1.44150 D151 -0.72500 0.00009 0.00020 0.05757 0.05779 -0.66721 D152 -2.85120 0.00094 -0.00005 0.07107 0.07099 -2.78021 D153 -0.66388 -0.00008 0.00044 0.05268 0.05315 -0.61073 D154 -2.76763 -0.00015 0.00039 0.04777 0.04819 -2.71943 D155 1.38937 0.00070 0.00014 0.06127 0.06139 1.45075 D156 -1.51394 -0.00046 -0.00034 0.01978 0.01940 -1.49454 D157 0.50678 0.00009 -0.00028 0.00898 0.00866 0.51544 D158 2.64692 -0.00066 -0.00046 0.01723 0.01674 2.66366 D159 -3.04032 -0.00016 -0.00005 -0.08229 -0.08222 -3.12254 D160 0.49088 -0.00046 -0.00057 -0.01904 -0.01970 0.47118 D161 -0.89175 -0.00042 -0.00013 -0.08294 -0.08293 -0.97468 D162 2.63945 -0.00072 -0.00065 -0.01970 -0.02041 2.61904 D163 1.15503 -0.00003 -0.00008 -0.09085 -0.09088 1.06415 D164 -1.59696 -0.00033 -0.00060 -0.02761 -0.02836 -1.62532 D165 1.67277 -0.00077 -0.00004 -0.03444 -0.03444 1.63832 D166 -0.39765 -0.00028 -0.00005 -0.04057 -0.04051 -0.43816 D167 -2.56825 -0.00146 -0.00011 -0.02856 -0.02862 -2.59686 D168 2.49849 0.00047 -0.00334 0.17752 0.17420 2.67269 D169 -0.68066 0.00019 -0.00180 0.15666 0.15490 -0.52576 D170 -1.66931 0.00077 -0.00315 0.17552 0.17240 -1.49691 D171 1.43472 0.00049 -0.00161 0.15466 0.15311 1.58783 D172 0.41773 0.00058 -0.00342 0.17807 0.17455 0.59229 D173 -2.76142 0.00030 -0.00188 0.15721 0.15526 -2.60616 D174 1.97644 -0.00023 0.00104 -0.02118 -0.02013 1.95631 D175 -0.08612 -0.00014 0.00089 -0.02428 -0.02340 -0.10952 D176 -2.25087 -0.00076 0.00129 -0.03192 -0.03065 -2.28151 D177 2.57253 -0.00160 -0.00094 0.01550 0.01455 2.58708 D178 0.52948 -0.00079 -0.00099 0.02165 0.02073 0.55021 D179 -1.61403 -0.00308 -0.00077 0.00986 0.00904 -1.60499 D180 -2.19960 -0.00054 0.00022 0.05825 0.05846 -2.14115 D181 -0.14424 -0.00087 0.00027 0.06336 0.06361 -0.08063 D182 1.98142 -0.00167 0.00057 0.04955 0.05016 2.03158 D183 2.73295 -0.00001 0.00059 0.01141 0.01200 2.74495 D184 0.50545 -0.00007 0.00050 0.00875 0.00925 0.51470 D185 -1.70419 0.00022 0.00059 0.00827 0.00886 -1.69533 D186 -1.61176 0.00010 -0.00011 0.01065 0.01053 -1.60123 D187 0.61022 0.00014 -0.00007 0.01397 0.01389 0.62412 D188 2.82617 0.00004 -0.00017 0.01481 0.01464 2.84081 D189 2.95895 -0.00020 0.00079 -0.04128 -0.04047 2.91847 D190 0.69362 -0.00087 0.00110 -0.04528 -0.04418 0.64944 D191 -1.15423 -0.00068 0.00068 -0.03829 -0.03762 -1.19185 D192 -0.16891 -0.00023 0.00078 0.03407 0.03484 -0.13407 D193 -2.44727 0.00023 0.00085 0.02754 0.02839 -2.41888 D194 1.98048 0.00014 0.00061 0.03624 0.03686 2.01733 D195 -3.03842 0.00006 0.00069 -0.02079 -0.02010 -3.05852 D196 -1.16967 0.00004 0.00070 -0.02162 -0.02092 -1.19059 D197 1.04360 0.00015 0.00072 -0.02135 -0.02063 1.02297 D198 1.79364 0.00049 0.00175 0.05422 0.05596 1.84961 D199 -0.44109 -0.00001 0.00181 0.04395 0.04577 -0.39532 D200 -2.63813 0.00093 0.00207 0.04270 0.04477 -2.59336 D201 2.89075 -0.00107 -0.00078 -0.09351 -0.09424 2.79651 D202 0.62893 -0.00148 -0.00079 -0.09610 -0.09688 0.53205 D203 -1.60648 -0.00070 -0.00076 -0.09263 -0.09344 -1.69992 D204 -2.55446 -0.00109 -0.00044 0.01107 0.01064 -2.54382 D205 -0.41989 -0.00196 -0.00024 0.01742 0.01718 -0.40271 D206 1.77907 -0.00298 -0.00049 0.01490 0.01439 1.79347 D207 -2.95511 -0.00180 -0.00013 -0.04460 -0.04473 -2.99984 D208 -0.76228 -0.00173 -0.00019 -0.05187 -0.05207 -0.81435 D209 1.52590 -0.00350 -0.00021 -0.05863 -0.05884 1.46705 Item Value Threshold Converged? Maximum Force 0.005019 0.002500 NO RMS Force 0.000683 0.001667 YES Maximum Displacement 0.599984 0.010000 NO RMS Displacement 0.119497 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.557949 -4.251368 4.196284 2 1 0 1.685638 -0.712822 -1.110660 3 1 0 -7.592206 1.297128 -2.721362 4 1 0 -5.461790 1.561028 -1.554269 5 1 0 -5.987047 -2.011688 0.561897 6 1 0 -9.158386 -0.366242 -1.570664 7 1 0 -8.264039 -1.232118 -2.805056 8 1 0 5.476659 1.363521 -1.275485 9 1 0 -3.057036 0.772220 -2.267007 10 1 0 3.906918 -0.443397 -1.466521 11 1 0 -3.512933 -1.481046 -1.486643 12 1 0 4.983005 1.878337 1.464503 13 1 0 -1.861785 1.273791 0.499479 14 1 0 4.549010 -1.357061 1.374246 15 1 0 -4.294439 -0.652831 1.068368 16 1 0 4.128547 3.441983 -0.200462 17 1 0 3.057617 2.210944 -0.907831 18 1 0 -3.441395 3.300777 -1.127725 19 1 0 -1.716775 3.013093 -1.472712 20 1 0 -1.658743 -4.160440 2.765604 21 1 0 -1.718598 -3.125929 1.384305 22 1 0 -9.923440 -3.928798 -0.603082 23 1 0 -9.770255 -2.637395 -1.725059 24 1 0 7.228216 0.294708 -0.407176 25 1 0 -0.517255 0.640352 -1.160497 26 1 0 -1.315832 -1.439121 -0.247327 27 6 0 2.090338 -3.792609 3.327744 28 6 0 1.607732 -1.369379 -0.256748 29 6 0 0.871551 -2.702498 1.234465 30 6 0 2.215393 -2.501415 1.544689 31 6 0 0.138852 -3.521540 2.120087 32 6 0 -7.253313 0.516865 -2.046281 33 6 0 -6.080986 0.684620 -1.420495 34 6 0 -6.365455 -1.337631 -0.199200 35 6 0 -7.562082 -1.599498 -0.773232 36 6 0 -8.274641 -2.795730 -0.272575 37 6 0 -8.140168 -0.691752 -1.846825 38 6 0 5.358881 0.775299 -0.354140 39 6 0 -2.459521 0.468943 -1.396505 40 6 0 4.620520 -0.565554 -0.645089 41 6 0 -3.112695 -0.775767 -0.745791 42 6 0 4.398348 1.458026 0.639215 43 6 0 -2.624907 1.494254 -0.259596 44 6 0 3.886251 -0.844091 0.669249 45 6 0 -4.250753 -0.147641 0.097418 46 6 0 3.528506 2.556321 0.018680 47 6 0 -2.499464 2.934036 -0.712703 48 7 0 2.883014 -3.011188 2.581650 49 7 0 0.788830 -4.069802 3.166162 50 7 0 0.515129 -1.991811 0.096959 51 7 0 2.697027 -1.648829 0.554506 52 7 0 -5.585964 -0.246517 -0.501845 53 7 0 -1.184681 -3.771721 1.960870 54 7 0 -9.515179 -3.033626 -0.832917 55 8 0 7.081163 -3.176684 -2.097110 56 8 0 5.573750 -1.652354 -3.420935 57 8 0 0.919690 1.448655 2.271086 58 8 0 -1.152139 5.742905 1.539818 59 8 0 -7.831731 -3.537039 0.605864 60 8 0 7.562734 -0.610237 -2.073151 61 8 0 0.607655 1.683085 -0.267977 62 8 0 -0.173566 5.029858 -0.787178 63 8 0 3.520620 0.446829 1.150526 64 8 0 -3.927794 1.234467 0.271000 65 8 0 6.596036 0.580267 0.283657 66 8 0 -1.134786 0.274027 -1.824695 67 8 0 -2.218487 -1.404880 0.144378 68 8 0 5.460416 -1.692119 -0.933749 69 8 0 2.510220 3.010474 0.936908 70 8 0 -2.178429 3.799534 0.414963 71 8 0 0.155012 3.645797 1.420542 72 15 0 6.525466 -1.676099 -2.132758 73 15 0 1.040125 2.365896 0.972019 74 15 0 -0.803766 4.599918 0.475510 75 1 0 7.914836 -3.235087 -1.601621 76 1 0 6.044386 -1.374699 -4.224489 77 1 0 1.372194 1.793984 3.058280 78 1 0 -0.784844 6.596662 1.257640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0772203 0.0303950 0.0253166 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7621.1168289233 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.63911057 A.U. after 13 cycles Convg = 0.3843D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027703200 RMS 0.002553002 Step number 59 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.06D+00 RLast= 6.62D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.16694 0.00108 0.00250 0.00308 0.00481 Eigenvalues --- 0.00637 0.00707 0.00772 0.01028 0.01249 Eigenvalues --- 0.01308 0.01466 0.01590 0.01836 0.01930 Eigenvalues --- 0.01959 0.02008 0.02172 0.02189 0.02230 Eigenvalues --- 0.02256 0.02291 0.02326 0.02406 0.02454 Eigenvalues --- 0.02524 0.02577 0.02609 0.02674 0.02719 Eigenvalues --- 0.02825 0.02875 0.03016 0.03108 0.03198 Eigenvalues --- 0.03489 0.03583 0.03701 0.03886 0.04033 Eigenvalues --- 0.04146 0.04236 0.04391 0.04519 0.04756 Eigenvalues --- 0.04872 0.05015 0.05031 0.05056 0.05100 Eigenvalues --- 0.05148 0.05158 0.05327 0.05427 0.05491 Eigenvalues --- 0.05602 0.05640 0.05680 0.05701 0.05765 Eigenvalues --- 0.05945 0.06006 0.06081 0.06357 0.06487 Eigenvalues --- 0.06580 0.06825 0.07117 0.07123 0.07658 Eigenvalues --- 0.07929 0.08169 0.08322 0.08462 0.08760 Eigenvalues --- 0.09978 0.10325 0.10681 0.11134 0.11389 Eigenvalues --- 0.12024 0.12095 0.12751 0.13500 0.13729 Eigenvalues --- 0.14233 0.14309 0.14493 0.14767 0.15250 Eigenvalues --- 0.15408 0.15489 0.15790 0.15926 0.15939 Eigenvalues --- 0.15968 0.15995 0.15998 0.15999 0.16008 Eigenvalues --- 0.16015 0.16034 0.16079 0.16183 0.16293 Eigenvalues --- 0.16643 0.16706 0.16942 0.17307 0.18383 Eigenvalues --- 0.18865 0.18970 0.19243 0.19573 0.19782 Eigenvalues --- 0.20343 0.20423 0.20716 0.21350 0.21628 Eigenvalues --- 0.21867 0.22024 0.22275 0.22896 0.23210 Eigenvalues --- 0.23419 0.23518 0.23571 0.24024 0.24209 Eigenvalues --- 0.24582 0.24908 0.24926 0.24989 0.25045 Eigenvalues --- 0.25183 0.25362 0.25587 0.25628 0.26417 Eigenvalues --- 0.26908 0.27497 0.27973 0.28215 0.28648 Eigenvalues --- 0.29676 0.30031 0.31029 0.33828 0.33926 Eigenvalues --- 0.34070 0.34094 0.34105 0.34211 0.34255 Eigenvalues --- 0.34291 0.34330 0.34346 0.34400 0.34466 Eigenvalues --- 0.34487 0.34565 0.34690 0.36281 0.37009 Eigenvalues --- 0.37498 0.38412 0.39254 0.39627 0.39867 Eigenvalues --- 0.40356 0.41199 0.41675 0.42662 0.43203 Eigenvalues --- 0.43944 0.44388 0.44662 0.47291 0.48399 Eigenvalues --- 0.48551 0.48978 0.49760 0.50157 0.50218 Eigenvalues --- 0.50627 0.50885 0.51413 0.51745 0.52279 Eigenvalues --- 0.53068 0.53344 0.53489 0.54877 0.55437 Eigenvalues --- 0.55990 0.56430 0.56563 0.57633 0.58948 Eigenvalues --- 0.60786 0.61027 0.61133 0.61722 0.62408 Eigenvalues --- 0.62949 0.65166 0.69034 0.71666 0.76680 Eigenvalues --- 0.76815 0.76866 0.78053 0.83221 0.91359 Eigenvalues --- 0.93245 0.94053 0.94715 0.96383 0.99148 Eigenvalues --- 0.99362 0.99607 1.00132 1.00809 1.01175 Eigenvalues --- 1.91974 5.51910 16.177411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.166937 Eigenvector: 1 R1 -0.00659 R2 0.00007 R3 -0.00817 R4 -0.00739 R5 -0.00294 R6 0.00311 R7 -0.00087 R8 0.00674 R9 -0.00853 R10 0.00201 R11 0.00877 R12 -0.00386 R13 0.00834 R14 0.00237 R15 0.00302 R16 -0.00135 R17 0.00152 R18 0.00060 R19 0.00077 R20 -0.00456 R21 -0.01029 R22 -0.00955 R23 -0.00999 R24 0.00170 R25 -0.00067 R26 -0.02152 R27 0.00118 R28 0.00222 R29 0.00312 R30 0.00272 R31 -0.00269 R32 -0.00999 R33 -0.01075 R34 0.00233 R35 -0.00978 R36 -0.00322 R37 -0.00436 R38 0.00174 R39 -0.00032 R40 -0.00513 R41 -0.00618 R42 -0.00560 R43 -0.00516 R44 0.00040 R45 -0.00847 R46 0.00177 R47 0.02352 R48 0.00018 R49 -0.00291 R50 -0.00622 R51 0.00340 R52 -0.04062 R53 0.00811 R54 -0.00272 R55 -0.00520 R56 0.01598 R57 -0.01917 R58 -0.00652 R59 -0.03015 R60 -0.01261 R61 0.00157 R62 -0.00304 R63 -0.01971 R64 0.01908 R65 -0.01224 R66 0.01715 R67 -0.00694 R68 -0.00527 R69 -0.00863 R70 -0.00803 R71 0.00173 R72 -0.00481 R73 -0.01001 R74 -0.00579 R75 -0.00164 R76 -0.00699 R77 -0.00330 R78 0.00753 R79 0.01025 R80 -0.00842 R81 -0.00462 R82 0.01695 A1 0.00132 A2 -0.00254 A3 0.00004 A4 -0.00905 A5 0.01320 A6 -0.00274 A7 0.00495 A8 0.00834 A9 -0.01514 A10 -0.00844 A11 -0.00439 A12 0.01299 A13 0.00563 A14 -0.01545 A15 0.00974 A16 0.00221 A17 0.00393 A18 -0.00622 A19 0.00113 A20 0.00812 A21 -0.00950 A22 0.01856 A23 -0.01301 A24 -0.00524 A25 0.00465 A26 -0.00707 A27 0.00262 A28 0.01097 A29 -0.00961 A30 -0.00143 A31 0.00321 A32 -0.00537 A33 -0.00296 A34 0.00023 A35 -0.00644 A36 0.01073 A37 -0.00511 A38 -0.01527 A39 0.00557 A40 -0.00109 A41 0.02220 A42 -0.00735 A43 0.01134 A44 0.01327 A45 -0.03771 A46 -0.01238 A47 -0.00254 A48 0.03153 A49 0.02735 A50 0.01665 A51 0.00786 A52 -0.01534 A53 -0.03660 A54 0.00038 A55 0.00075 A56 -0.00710 A57 -0.00097 A58 -0.03213 A59 0.03728 A60 -0.00025 A61 0.00891 A62 0.00864 A63 -0.01011 A64 0.00937 A65 -0.00790 A66 -0.01044 A67 -0.03409 A68 -0.00085 A69 0.00377 A70 0.00815 A71 0.00846 A72 0.01363 A73 -0.01053 A74 -0.00966 A75 0.03216 A76 0.05728 A77 -0.00529 A78 -0.06314 A79 -0.02507 A80 0.00378 A81 0.01067 A82 -0.01708 A83 0.02635 A84 0.00214 A85 0.00282 A86 0.00628 A87 0.03947 A88 -0.01975 A89 -0.01517 A90 -0.01037 A91 -0.00275 A92 0.01524 A93 -0.03924 A94 -0.04756 A95 0.02414 A96 0.05097 A97 0.00347 A98 -0.00659 A99 -0.00372 A100 0.00322 A101 -0.02013 A102 0.00961 A103 0.01658 A104 0.01701 A105 -0.03372 A106 -0.00366 A107 0.00022 A108 -0.03363 A109 0.01262 A110 0.01265 A111 0.01547 A112 0.00709 A113 0.00954 A114 0.00128 A115 0.00441 A116 0.01063 A117 -0.04124 A118 0.03276 A119 0.00273 A120 0.05741 A121 -0.00625 A122 -0.07232 A123 0.03105 A124 0.07947 A125 0.01983 A126 -0.00569 A127 -0.01079 A128 -0.01120 A129 0.00144 A130 0.00826 A131 -0.00632 A132 0.01992 A133 -0.00225 A134 -0.02122 A135 0.04290 A136 -0.03205 A137 0.00013 A138 -0.04216 A139 -0.02457 A140 0.00575 A141 -0.03685 A142 0.10236 D1 0.02745 D2 -0.03661 D3 -0.02998 D4 0.03370 D5 0.02107 D6 -0.04366 D7 -0.04566 D8 -0.03017 D9 0.01695 D10 0.03243 D11 0.01736 D12 0.00345 D13 -0.03103 D14 -0.04494 D15 -0.02121 D16 -0.04990 D17 0.03960 D18 0.01092 D19 0.05443 D20 -0.00389 D21 0.00921 D22 0.02604 D23 0.01757 D24 -0.00611 D25 0.00368 D26 -0.02000 D27 -0.00092 D28 0.02677 D29 0.05303 D30 -0.00601 D31 0.02408 D32 -0.03495 D33 -0.00174 D34 -0.00935 D35 0.00357 D36 -0.00405 D37 0.01391 D38 0.01486 D39 0.01413 D40 0.00859 D41 0.00954 D42 0.00881 D43 -0.00857 D44 -0.01246 D45 -0.00143 D46 -0.00531 D47 0.01616 D48 0.02625 D49 -0.00515 D50 0.00495 D51 -0.02016 D52 -0.01805 D53 0.00097 D54 0.00309 D55 0.00075 D56 0.00384 D57 -0.00936 D58 -0.00626 D59 -0.00755 D60 -0.00579 D61 -0.00912 D62 0.00323 D63 0.00500 D64 0.00166 D65 0.03570 D66 -0.04753 D67 0.03258 D68 -0.05066 D69 0.01567 D70 -0.00792 D71 0.02066 D72 -0.00495 D73 -0.02854 D74 0.00004 D75 -0.00446 D76 -0.02804 D77 0.00054 D78 0.00118 D79 0.02559 D80 0.01274 D81 0.01468 D82 0.03909 D83 0.02625 D84 -0.00689 D85 0.01752 D86 0.00468 D87 -0.04840 D88 -0.03401 D89 -0.02787 D90 0.01764 D91 0.04508 D92 0.04663 D93 0.03086 D94 0.05830 D95 0.05984 D96 0.05961 D97 0.08705 D98 0.08860 D99 -0.06026 D100 -0.08048 D101 -0.05334 D102 -0.07193 D103 -0.09215 D104 -0.06501 D105 -0.07692 D106 -0.09714 D107 -0.07000 D108 -0.19855 D109 -0.21336 D110 -0.20878 D111 -0.04086 D112 -0.06117 D113 -0.01125 D114 -0.00977 D115 -0.03008 D116 0.01984 D117 -0.06028 D118 -0.08059 D119 -0.03067 D120 -0.02211 D121 -0.03779 D122 0.00258 D123 -0.04852 D124 -0.02367 D125 -0.03456 D126 -0.06954 D127 -0.04469 D128 -0.05558 D129 -0.04271 D130 -0.01786 D131 -0.02875 D132 0.05915 D133 0.02979 D134 0.04952 D135 0.09601 D136 0.09061 D137 0.04952 D138 0.07130 D139 0.06590 D140 0.02481 D141 0.08270 D142 0.07730 D143 0.03621 D144 -0.01224 D145 -0.01152 D146 -0.01101 D147 0.11571 D148 0.14088 D149 0.10911 D150 0.15467 D151 0.17984 D152 0.14806 D153 0.12893 D154 0.15410 D155 0.12232 D156 0.05094 D157 0.01763 D158 0.04042 D159 -0.10401 D160 -0.08245 D161 -0.08665 D162 -0.06508 D163 -0.10229 D164 -0.08072 D165 -0.00950 D166 -0.01023 D167 -0.04124 D168 0.06966 D169 0.06731 D170 0.02958 D171 0.02723 D172 0.05372 D173 0.05137 D174 0.01710 D175 0.02587 D176 0.02902 D177 -0.10593 D178 -0.12293 D179 -0.07985 D180 -0.10374 D181 -0.11640 D182 -0.12714 D183 0.01025 D184 0.01297 D185 0.01406 D186 -0.00514 D187 -0.00435 D188 0.00025 D189 -0.04943 D190 -0.03251 D191 -0.00234 D192 -0.09923 D193 -0.07120 D194 -0.16241 D195 0.12082 D196 0.13919 D197 0.13117 D198 0.05749 D199 0.06585 D200 0.04800 D201 0.18900 D202 0.22195 D203 0.17715 D204 0.07130 D205 0.08503 D206 0.05991 D207 -0.03742 D208 -0.07254 D209 -0.00908 Cosine: 0.564 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07963988 RMS(Int)= 0.00063889 Iteration 2 RMS(Cart)= 0.00210992 RMS(Int)= 0.00004114 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00004114 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05579 0.00015 0.00000 0.00053 0.00053 2.05633 R2 2.04082 -0.00012 0.00000 -0.00054 -0.00054 2.04028 R3 2.05224 0.00010 0.00000 0.00030 0.00030 2.05254 R4 2.04352 0.00001 0.00000 0.00011 0.00011 2.04363 R5 2.04999 0.00033 0.00000 0.00086 0.00086 2.05085 R6 2.08641 -0.00023 0.00000 -0.00042 -0.00042 2.08599 R7 2.09201 0.00012 0.00000 0.00029 0.00029 2.09230 R8 2.07763 0.00022 0.00000 0.00011 0.00011 2.07774 R9 2.07593 0.00050 0.00000 0.00058 0.00058 2.07651 R10 2.06914 -0.00005 0.00000 -0.00002 -0.00002 2.06912 R11 2.07566 -0.00013 0.00000 -0.00061 -0.00061 2.07505 R12 2.06973 0.00025 0.00000 0.00031 0.00031 2.07004 R13 2.07625 -0.00109 0.00000 -0.00177 -0.00177 2.07448 R14 2.06958 -0.00021 0.00000 -0.00085 -0.00085 2.06874 R15 2.06998 -0.00008 0.00000 0.00007 0.00007 2.07004 R16 2.06359 0.00070 0.00000 0.00144 0.00144 2.06503 R17 2.06961 -0.00055 0.00000 -0.00124 -0.00124 2.06837 R18 2.06489 -0.00023 0.00000 -0.00058 -0.00058 2.06431 R19 2.06704 -0.00035 0.00000 -0.00044 -0.00044 2.06660 R20 1.91174 -0.00029 0.00000 -0.00044 -0.00044 1.91129 R21 1.92209 0.00090 0.00000 0.00120 0.00120 1.92329 R22 1.90931 0.00058 0.00000 0.00028 0.00028 1.90959 R23 1.90664 0.00051 0.00000 0.00010 0.00010 1.90674 R24 1.85005 0.00050 0.00000 0.00010 0.00010 1.85014 R25 1.84836 -0.00129 0.00000 -0.00162 -0.00162 1.84674 R26 1.86058 0.00122 0.00000 0.00268 0.00268 1.86326 R27 2.53224 0.00027 0.00000 -0.00047 -0.00047 2.53177 R28 2.53313 0.00062 0.00000 -0.00048 -0.00048 2.53264 R29 2.46847 -0.00292 0.00000 -0.00020 -0.00020 2.46827 R30 2.62038 0.00046 0.00000 0.00003 0.00007 2.62046 R31 2.63384 0.00142 0.00000 0.00086 0.00083 2.63467 R32 2.66713 -0.00050 0.00000 0.00262 0.00262 2.66975 R33 2.62259 -0.00047 0.00000 0.00106 0.00101 2.62360 R34 2.52183 0.00047 0.00000 0.00087 0.00087 2.52270 R35 2.63163 0.00108 0.00000 0.00026 0.00029 2.63192 R36 2.54751 0.00072 0.00000 0.00153 0.00153 2.54905 R37 2.56313 0.00107 0.00000 -0.00095 -0.00095 2.56218 R38 2.53117 -0.00004 0.00000 0.00007 0.00007 2.53124 R39 2.85783 -0.00014 0.00000 0.00029 0.00028 2.85811 R40 2.64290 0.00079 0.00000 0.00074 0.00075 2.64365 R41 2.55638 0.00059 0.00000 0.00051 0.00052 2.55689 R42 2.59776 -0.00045 0.00000 -0.00047 -0.00046 2.59729 R43 2.79614 0.00104 0.00000 0.00232 0.00232 2.79846 R44 2.87262 0.00008 0.00000 0.00037 0.00036 2.87299 R45 2.61132 -0.00042 0.00000 -0.00316 -0.00316 2.60816 R46 2.32779 -0.00051 0.00000 0.00011 0.00011 2.32790 R47 2.94441 -0.00223 0.00000 -0.00451 -0.00452 2.93989 R48 2.91257 0.00077 0.00000 0.00088 0.00086 2.91342 R49 2.65597 -0.00062 0.00000 -0.00069 -0.00069 2.65528 R50 2.92717 0.00018 0.00000 -0.00606 -0.00606 2.92111 R51 2.90992 0.00333 0.00000 -0.00164 -0.00164 2.90828 R52 2.65657 -0.00104 0.00000 -0.00004 -0.00004 2.65653 R53 2.89333 0.00132 0.00000 0.00397 0.00399 2.89732 R54 2.71088 -0.00125 0.00000 -0.00228 -0.00228 2.70861 R55 2.92799 0.00029 0.00000 0.00392 0.00392 2.93191 R56 2.66431 0.00250 0.00000 0.00229 0.00229 2.66660 R57 2.89563 -0.00442 0.00000 -0.00493 -0.00493 2.89069 R58 2.70855 0.00049 0.00000 0.00174 0.00174 2.71029 R59 2.86218 0.00417 0.00000 0.00184 0.00184 2.86402 R60 2.70339 -0.00029 0.00000 -0.00011 -0.00011 2.70328 R61 2.72214 -0.00007 0.00000 -0.00048 -0.00048 2.72166 R62 2.69363 0.00012 0.00000 0.00231 0.00233 2.69596 R63 2.77197 -0.00297 0.00000 -0.00558 -0.00558 2.76639 R64 2.70215 -0.00287 0.00000 -0.00392 -0.00392 2.69823 R65 2.72953 -0.00011 0.00000 0.00129 0.00129 2.73081 R66 2.75394 0.00311 0.00000 -0.00018 -0.00018 2.75376 R67 3.02464 0.00093 0.00000 0.00184 0.00184 3.02648 R68 1.83598 0.00046 0.00000 0.00074 0.00074 1.83673 R69 3.02694 0.00293 0.00000 0.00509 0.00509 3.03203 R70 1.83633 0.00027 0.00000 0.00051 0.00051 1.83684 R71 3.01375 0.00039 0.00000 0.00152 0.00152 3.01526 R72 1.83575 0.00005 0.00000 0.00028 0.00028 1.83602 R73 3.02388 0.00083 0.00000 0.00150 0.00150 3.02537 R74 1.83550 -0.00022 0.00000 -0.00010 -0.00010 1.83540 R75 2.81280 -0.00045 0.00000 -0.00059 -0.00059 2.81221 R76 2.79708 -0.00192 0.00000 0.00162 0.00162 2.79870 R77 2.78783 0.00041 0.00000 -0.00005 -0.00005 2.78778 R78 3.03076 -0.00210 0.00000 -0.00235 -0.00235 3.02842 R79 3.03411 -0.00220 0.00000 -0.00237 -0.00237 3.03174 R80 3.00816 0.00392 0.00000 0.00049 0.00049 3.00864 R81 3.06039 -0.00207 0.00000 -0.00280 -0.00280 3.05759 R82 3.11816 0.00119 0.00000 0.00268 0.00268 3.12084 A1 2.02213 -0.00046 0.00000 -0.00125 -0.00126 2.02087 A2 2.01128 0.00005 0.00000 0.00104 0.00103 2.01231 A3 2.24955 0.00041 0.00000 0.00039 0.00038 2.24993 A4 2.17017 -0.00083 0.00000 0.00140 0.00130 2.17147 A5 2.12756 0.00010 0.00000 0.00102 0.00092 2.12848 A6 1.98518 0.00074 0.00000 -0.00198 -0.00196 1.98322 A7 2.03152 0.00107 0.00000 -0.00005 -0.00004 2.03148 A8 1.93497 0.00005 0.00000 -0.00249 -0.00251 1.93246 A9 2.31605 -0.00113 0.00000 0.00250 0.00250 2.31855 A10 2.21455 -0.00044 0.00000 0.00121 0.00118 2.21573 A11 1.83748 -0.00106 0.00000 0.00082 0.00087 1.83834 A12 2.23109 0.00150 0.00000 -0.00197 -0.00200 2.22909 A13 2.06306 -0.00102 0.00000 -0.00261 -0.00265 2.06041 A14 2.14118 -0.00101 0.00000 0.00253 0.00247 2.14365 A15 2.07894 0.00203 0.00000 0.00014 0.00008 2.07902 A16 2.06413 0.00014 0.00000 0.00022 0.00022 2.06435 A17 2.06370 0.00005 0.00000 0.00007 0.00007 2.06376 A18 2.15524 -0.00018 0.00000 -0.00029 -0.00029 2.15495 A19 2.14702 -0.00087 0.00000 -0.00295 -0.00296 2.14406 A20 2.00222 -0.00010 0.00000 -0.00010 -0.00012 2.00211 A21 2.13328 0.00096 0.00000 0.00288 0.00289 2.13617 A22 2.07829 0.00018 0.00000 -0.00017 -0.00018 2.07811 A23 2.03740 -0.00016 0.00000 -0.00019 -0.00021 2.03719 A24 2.16737 -0.00001 0.00000 0.00043 0.00045 2.16782 A25 2.02518 0.00047 0.00000 0.00057 0.00056 2.02573 A26 2.11822 0.00071 0.00000 0.00214 0.00213 2.12035 A27 2.13957 -0.00118 0.00000 -0.00255 -0.00256 2.13701 A28 2.02006 -0.00081 0.00000 -0.00246 -0.00246 2.01760 A29 2.15876 0.00058 0.00000 0.00121 0.00120 2.15997 A30 2.10407 0.00022 0.00000 0.00119 0.00119 2.10527 A31 1.83094 -0.00017 0.00000 -0.00080 -0.00080 1.83014 A32 1.91579 0.00027 0.00000 0.00151 0.00151 1.91730 A33 1.92849 0.00020 0.00000 0.00131 0.00131 1.92980 A34 1.91937 0.00010 0.00000 -0.00012 -0.00012 1.91925 A35 1.94162 0.00016 0.00000 0.00036 0.00036 1.94198 A36 1.92557 -0.00054 0.00000 -0.00212 -0.00213 1.92344 A37 1.93339 -0.00138 0.00000 -0.00068 -0.00066 1.93273 A38 1.94967 0.00117 0.00000 0.00315 0.00316 1.95283 A39 1.93931 0.00006 0.00000 0.00173 0.00172 1.94103 A40 1.77851 -0.00083 0.00000 -0.00248 -0.00252 1.77599 A41 1.96324 0.00199 0.00000 0.00137 0.00138 1.96462 A42 1.89396 -0.00102 0.00000 -0.00341 -0.00340 1.89056 A43 1.90220 -0.00091 0.00000 -0.00239 -0.00239 1.89981 A44 1.92071 -0.00006 0.00000 -0.00514 -0.00514 1.91557 A45 1.88543 -0.00079 0.00000 -0.00156 -0.00155 1.88389 A46 1.75138 -0.00046 0.00000 0.00220 0.00218 1.75356 A47 1.99753 0.00032 0.00000 0.00084 0.00083 1.99836 A48 2.00249 0.00183 0.00000 0.00569 0.00568 2.00818 A49 1.93149 -0.00156 0.00000 -0.00460 -0.00460 1.92689 A50 1.93023 -0.00060 0.00000 0.00322 0.00322 1.93346 A51 1.89466 0.00045 0.00000 -0.00181 -0.00183 1.89283 A52 1.79622 0.00106 0.00000 0.00115 0.00114 1.79736 A53 2.02188 -0.00025 0.00000 -0.00050 -0.00051 2.02137 A54 1.88668 0.00094 0.00000 0.00323 0.00323 1.88991 A55 1.96739 -0.00016 0.00000 0.00077 0.00076 1.96815 A56 1.93877 -0.00075 0.00000 0.00293 0.00293 1.94170 A57 1.95029 -0.00020 0.00000 -0.00072 -0.00072 1.94957 A58 1.78501 0.00037 0.00000 0.00214 0.00213 1.78714 A59 1.93515 0.00113 0.00000 -0.00454 -0.00454 1.93062 A60 1.87879 -0.00038 0.00000 -0.00035 -0.00035 1.87844 A61 1.89965 -0.00266 0.00000 -0.00352 -0.00350 1.89615 A62 1.91040 0.00331 0.00000 0.00808 0.00805 1.91845 A63 1.90586 0.00229 0.00000 -0.00282 -0.00285 1.90301 A64 1.99355 0.00130 0.00000 -0.00924 -0.00921 1.98434 A65 1.87449 0.00200 0.00000 0.00057 0.00055 1.87504 A66 1.87812 -0.00617 0.00000 0.00697 0.00697 1.88509 A67 1.87747 0.00057 0.00000 0.01091 0.01092 1.88839 A68 1.91761 -0.00173 0.00000 -0.00347 -0.00347 1.91414 A69 1.91759 0.00017 0.00000 -0.00419 -0.00419 1.91340 A70 1.98579 0.00578 0.00000 -0.00312 -0.00312 1.98267 A71 1.82424 -0.00167 0.00000 -0.00230 -0.00231 1.82194 A72 1.93801 -0.00307 0.00000 0.00238 0.00238 1.94039 A73 1.92580 0.00086 0.00000 -0.00194 -0.00194 1.92385 A74 1.86420 0.00358 0.00000 0.00029 0.00029 1.86449 A75 1.94129 -0.00092 0.00000 -0.00358 -0.00358 1.93771 A76 2.01437 -0.00516 0.00000 0.00493 0.00493 2.01930 A77 1.82152 0.00090 0.00000 -0.00179 -0.00181 1.81971 A78 1.89766 0.00058 0.00000 0.00184 0.00184 1.89950 A79 1.90150 0.00013 0.00000 -0.00133 -0.00134 1.90017 A80 1.86997 -0.00077 0.00000 -0.00364 -0.00363 1.86635 A81 1.92536 -0.00020 0.00000 -0.00390 -0.00390 1.92146 A82 2.00306 0.00071 0.00000 0.00374 0.00374 2.00680 A83 1.86712 -0.00055 0.00000 -0.00241 -0.00245 1.86467 A84 1.89688 0.00067 0.00000 0.00731 0.00731 1.90419 A85 1.89891 -0.00054 0.00000 0.00211 0.00210 1.90101 A86 1.92908 0.00550 0.00000 0.00015 0.00015 1.92923 A87 1.83376 0.00083 0.00000 0.00634 0.00635 1.84011 A88 1.93975 -0.00171 0.00000 0.00676 0.00673 1.94648 A89 1.91117 0.00409 0.00000 -0.00590 -0.00589 1.90528 A90 1.94778 -0.00786 0.00000 -0.00940 -0.00941 1.93838 A91 1.90568 0.00027 0.00000 0.00272 0.00272 1.90840 A92 1.94044 -0.00437 0.00000 -0.00688 -0.00686 1.93358 A93 1.85925 -0.00163 0.00000 -0.00784 -0.00782 1.85143 A94 1.91328 0.00472 0.00000 0.00385 0.00383 1.91712 A95 1.91462 0.00150 0.00000 -0.00318 -0.00323 1.91139 A96 1.92977 -0.00064 0.00000 0.01096 0.01095 1.94072 A97 1.93849 -0.00045 0.00000 -0.00109 -0.00109 1.93740 A98 2.06868 0.00043 0.00000 0.00202 0.00203 2.07071 A99 1.82465 0.00055 0.00000 0.00281 0.00282 1.82747 A100 1.84178 -0.00027 0.00000 0.00111 0.00103 1.84281 A101 2.19266 -0.00376 0.00000 0.01548 0.01535 2.20801 A102 2.17841 0.00424 0.00000 -0.00451 -0.00483 2.17358 A103 2.06276 -0.00094 0.00000 -0.00294 -0.00298 2.05978 A104 2.14796 -0.00135 0.00000 -0.00323 -0.00331 2.14465 A105 2.07112 0.00228 0.00000 0.00516 0.00508 2.07619 A106 2.03633 -0.00008 0.00000 0.00629 0.00595 2.04228 A107 2.02057 -0.00042 0.00000 0.00264 0.00235 2.02293 A108 2.05066 0.00194 0.00000 0.01578 0.01549 2.06615 A109 2.03413 0.00022 0.00000 0.00515 0.00504 2.03916 A110 2.00759 0.00025 0.00000 0.00505 0.00495 2.01255 A111 2.11520 -0.00053 0.00000 0.00249 0.00239 2.11758 A112 1.94511 -0.00013 0.00000 -0.00178 -0.00178 1.94333 A113 1.96220 -0.00086 0.00000 -0.00628 -0.00628 1.95592 A114 2.00473 -0.00069 0.00000 -0.00221 -0.00221 2.00252 A115 1.93082 -0.00229 0.00000 -0.01055 -0.01055 1.92027 A116 1.94057 -0.00195 0.00000 -0.00032 -0.00036 1.94021 A117 1.91368 0.00241 0.00000 0.00204 0.00202 1.91570 A118 1.86362 -0.00130 0.00000 -0.00724 -0.00724 1.85638 A119 1.91366 -0.00089 0.00000 -0.01029 -0.01029 1.90337 A120 1.92389 0.00209 0.00000 -0.00202 -0.00202 1.92187 A121 2.13104 -0.00107 0.00000 0.00131 0.00131 2.13235 A122 2.13314 0.00506 0.00000 -0.01565 -0.01565 2.11749 A123 2.11564 0.02770 0.00000 0.00295 0.00295 2.11859 A124 2.23437 -0.00572 0.00000 -0.00447 -0.00447 2.22990 A125 1.81120 -0.00025 0.00000 -0.00081 -0.00081 1.81039 A126 2.01364 -0.00008 0.00000 -0.00123 -0.00123 2.01241 A127 1.77679 0.00041 0.00000 0.00003 0.00003 1.77682 A128 2.02155 0.00011 0.00000 0.00007 0.00007 2.02161 A129 1.77911 0.00033 0.00000 0.00156 0.00156 1.78067 A130 2.02638 -0.00044 0.00000 0.00052 0.00052 2.02690 A131 1.97688 -0.00063 0.00000 -0.00498 -0.00498 1.97190 A132 1.89426 -0.00528 0.00000 0.00085 0.00085 1.89511 A133 1.75959 0.00587 0.00000 0.00681 0.00682 1.76640 A134 2.02017 0.00350 0.00000 0.00296 0.00295 2.02313 A135 2.02296 -0.00240 0.00000 -0.00386 -0.00386 2.01910 A136 1.76114 -0.00109 0.00000 -0.00078 -0.00078 1.76036 A137 2.04218 0.00129 0.00000 0.00434 0.00433 2.04651 A138 1.76852 -0.00861 0.00000 -0.00941 -0.00941 1.75911 A139 1.73007 -0.00096 0.00000 0.00210 0.00212 1.73218 A140 2.07473 0.00337 0.00000 -0.00023 -0.00023 2.07451 A141 1.99380 -0.00253 0.00000 -0.00397 -0.00397 1.98983 A142 1.80578 0.00692 0.00000 0.00759 0.00760 1.81338 D1 3.14001 -0.00046 0.00000 -0.00829 -0.00830 3.13171 D2 -0.02533 0.00020 0.00000 0.00160 0.00158 -0.02375 D3 3.12698 0.00053 0.00000 0.00954 0.00953 3.13652 D4 0.00902 -0.00012 0.00000 -0.00027 -0.00027 0.00874 D5 -3.13476 0.00010 0.00000 0.01630 0.01624 -3.11852 D6 0.03146 0.00000 0.00000 -0.00386 -0.00387 0.02759 D7 3.12729 -0.00015 0.00000 -0.01220 -0.01214 3.11515 D8 0.36715 -0.00185 0.00000 -0.04164 -0.04177 0.32538 D9 -0.03825 -0.00007 0.00000 0.00742 0.00741 -0.03084 D10 -2.79839 -0.00177 0.00000 -0.02202 -0.02222 -2.82061 D11 0.01198 0.00020 0.00000 0.01160 0.01158 0.02356 D12 -3.11778 0.00020 0.00000 0.00687 0.00687 -3.11091 D13 3.11988 -0.00012 0.00000 0.01034 0.01030 3.13018 D14 -0.00988 -0.00011 0.00000 0.00560 0.00559 -0.00429 D15 -0.02904 -0.00007 0.00000 -0.00906 -0.00904 -0.03808 D16 3.10898 0.00062 0.00000 0.00988 0.00989 3.11887 D17 -3.12779 0.00029 0.00000 -0.00731 -0.00727 -3.13505 D18 0.01023 0.00098 0.00000 0.01163 0.01166 0.02189 D19 -0.01255 0.00008 0.00000 -0.00126 -0.00124 -0.01379 D20 3.08797 -0.00025 0.00000 -0.00289 -0.00290 3.08508 D21 0.01352 -0.00023 0.00000 -0.00757 -0.00754 0.00598 D22 3.14066 -0.00026 0.00000 -0.00177 -0.00177 3.13889 D23 0.02706 0.00008 0.00000 -0.00741 -0.00741 0.01965 D24 2.79121 -0.00048 0.00000 0.02732 0.02710 2.81832 D25 -3.10255 0.00010 0.00000 -0.01224 -0.01220 -3.11475 D26 -0.33839 -0.00046 0.00000 0.02249 0.02231 -0.31608 D27 0.02015 0.00004 0.00000 0.00417 0.00418 0.02433 D28 -3.11799 -0.00063 0.00000 -0.01408 -0.01404 -3.13203 D29 -2.87218 -0.00153 0.00000 -0.04228 -0.04237 -2.91455 D30 -0.35176 0.00069 0.00000 -0.00150 -0.00142 -0.35318 D31 0.26581 -0.00083 0.00000 -0.02318 -0.02325 0.24255 D32 2.78622 0.00138 0.00000 0.01760 0.01769 2.80392 D33 0.00457 0.00014 0.00000 0.00375 0.00376 0.00832 D34 3.10509 0.00002 0.00000 -0.00170 -0.00169 3.10339 D35 -3.12028 0.00015 0.00000 0.00411 0.00413 -3.11616 D36 -0.01977 0.00003 0.00000 -0.00134 -0.00133 -0.02109 D37 -0.91712 0.00003 0.00000 0.00157 0.00157 -0.91555 D38 1.08868 0.00003 0.00000 0.00139 0.00139 1.09007 D39 -3.04636 -0.00005 0.00000 0.00032 0.00033 -3.04603 D40 2.20774 0.00002 0.00000 0.00121 0.00120 2.20894 D41 -2.06965 0.00003 0.00000 0.00103 0.00102 -2.06863 D42 0.07850 -0.00006 0.00000 -0.00003 -0.00004 0.07846 D43 3.05536 -0.00015 0.00000 -0.00337 -0.00339 3.05196 D44 -0.14284 -0.00048 0.00000 -0.02456 -0.02452 -0.16735 D45 -0.04832 -0.00001 0.00000 0.00173 0.00172 -0.04660 D46 3.03667 -0.00035 0.00000 -0.01946 -0.01941 3.01726 D47 0.02437 -0.00006 0.00000 -0.00305 -0.00305 0.02132 D48 -3.13925 0.00013 0.00000 0.00446 0.00448 -3.13478 D49 -3.09964 -0.00023 0.00000 -0.00804 -0.00805 -3.10768 D50 0.01993 -0.00003 0.00000 -0.00053 -0.00052 0.01941 D51 -3.07627 -0.00016 0.00000 -0.00569 -0.00570 -3.08197 D52 0.11938 0.00027 0.00000 0.01481 0.01484 0.13422 D53 0.04811 0.00000 0.00000 -0.00081 -0.00081 0.04730 D54 -3.03942 0.00043 0.00000 0.01969 0.01973 -3.01969 D55 3.10714 0.00034 0.00000 0.01653 0.01652 3.12366 D56 -0.00869 0.00055 0.00000 0.01915 0.01914 0.01046 D57 -0.01213 0.00011 0.00000 0.00885 0.00885 -0.00328 D58 -3.12796 0.00033 0.00000 0.01147 0.01148 -3.11649 D59 -2.19945 -0.00009 0.00000 -0.00049 -0.00049 -2.19994 D60 2.05739 -0.00010 0.00000 -0.00052 -0.00053 2.05686 D61 -0.07772 0.00003 0.00000 0.00086 0.00085 -0.07687 D62 0.91866 0.00014 0.00000 0.00756 0.00756 0.92622 D63 -1.10769 0.00013 0.00000 0.00753 0.00753 -1.10016 D64 3.04038 0.00026 0.00000 0.00891 0.00891 3.04929 D65 2.96934 0.00001 0.00000 0.00662 0.00664 2.97598 D66 0.36474 0.00003 0.00000 -0.01975 -0.01977 0.34497 D67 -0.19715 -0.00019 0.00000 0.00409 0.00411 -0.19303 D68 -2.80175 -0.00017 0.00000 -0.02228 -0.02230 -2.82405 D69 -0.55450 0.00058 0.00000 -0.00962 -0.00962 -0.56412 D70 -2.61707 0.00141 0.00000 -0.01188 -0.01187 -2.62894 D71 1.61143 -0.00032 0.00000 -0.01634 -0.01633 1.59510 D72 1.52179 0.00086 0.00000 -0.00763 -0.00764 1.51416 D73 -0.54078 0.00170 0.00000 -0.00989 -0.00988 -0.55067 D74 -2.59546 -0.00003 0.00000 -0.01435 -0.01435 -2.60981 D75 -2.73669 0.00007 0.00000 -0.01241 -0.01242 -2.74911 D76 1.48392 0.00091 0.00000 -0.01467 -0.01467 1.46925 D77 -0.57076 -0.00082 0.00000 -0.01913 -0.01913 -0.58989 D78 -1.85850 0.00010 0.00000 0.00910 0.00908 -1.84942 D79 0.28211 0.00328 0.00000 0.01053 0.01053 0.29265 D80 2.36341 -0.00229 0.00000 0.01402 0.01402 2.37743 D81 2.35999 0.00165 0.00000 0.00987 0.00985 2.36984 D82 -1.78259 0.00483 0.00000 0.01129 0.01130 -1.77129 D83 0.29871 -0.00074 0.00000 0.01478 0.01479 0.31350 D84 0.28538 0.00024 0.00000 0.01099 0.01097 0.29635 D85 2.42599 0.00342 0.00000 0.01241 0.01242 2.43841 D86 -1.77590 -0.00215 0.00000 0.01591 0.01591 -1.75999 D87 -0.82134 0.00015 0.00000 0.00734 0.00734 -0.81400 D88 1.35761 -0.00013 0.00000 0.00882 0.00885 1.36645 D89 -2.97147 -0.00067 0.00000 0.00458 0.00456 -2.96691 D90 0.67470 0.00006 0.00000 0.00467 0.00467 0.67937 D91 -1.40844 0.00080 0.00000 -0.00047 -0.00048 -1.40892 D92 2.87600 0.00058 0.00000 0.00069 0.00069 2.87670 D93 2.69150 -0.00056 0.00000 -0.00093 -0.00094 2.69056 D94 0.60836 0.00019 0.00000 -0.00607 -0.00608 0.60227 D95 -1.39039 -0.00004 0.00000 -0.00491 -0.00491 -1.39530 D96 -1.43824 0.00153 0.00000 0.00787 0.00787 -1.43037 D97 2.76180 0.00227 0.00000 0.00273 0.00273 2.76453 D98 0.76306 0.00205 0.00000 0.00390 0.00390 0.76696 D99 -2.93847 -0.00077 0.00000 -0.00413 -0.00412 -2.94260 D100 -0.81011 0.00119 0.00000 -0.00274 -0.00274 -0.81285 D101 1.30681 -0.00041 0.00000 -0.00313 -0.00313 1.30368 D102 1.34189 0.00050 0.00000 -0.00060 -0.00059 1.34130 D103 -2.81293 0.00246 0.00000 0.00079 0.00079 -2.81214 D104 -0.69601 0.00085 0.00000 0.00039 0.00041 -0.69561 D105 -0.80810 -0.00054 0.00000 -0.00605 -0.00606 -0.81416 D106 1.32026 0.00142 0.00000 -0.00467 -0.00468 1.31559 D107 -2.84600 -0.00018 0.00000 -0.00506 -0.00506 -2.85107 D108 2.42292 0.00002 0.00000 -0.02696 -0.02696 2.39596 D109 -1.73810 -0.00150 0.00000 -0.03061 -0.03062 -1.76871 D110 0.27352 -0.00056 0.00000 -0.02302 -0.02301 0.25051 D111 2.73833 0.00059 0.00000 0.01122 0.01122 2.74955 D112 0.62345 -0.00110 0.00000 0.00880 0.00880 0.63225 D113 -1.45788 0.00045 0.00000 0.00499 0.00500 -1.45288 D114 -1.48140 -0.00092 0.00000 0.00799 0.00798 -1.47342 D115 2.68691 -0.00260 0.00000 0.00557 0.00556 2.69247 D116 0.60558 -0.00105 0.00000 0.00176 0.00176 0.60734 D117 0.66636 -0.00018 0.00000 0.00960 0.00959 0.67595 D118 -1.44852 -0.00186 0.00000 0.00718 0.00717 -1.44134 D119 2.75334 -0.00031 0.00000 0.00337 0.00337 2.75671 D120 1.19026 -0.00028 0.00000 0.00774 0.00775 1.19801 D121 -0.99466 0.00163 0.00000 0.01579 0.01579 -0.97887 D122 -2.99846 -0.00020 0.00000 0.01243 0.01243 -2.98603 D123 1.76509 0.00009 0.00000 0.01431 0.01431 1.77941 D124 -0.33113 0.00052 0.00000 0.01748 0.01748 -0.31365 D125 -2.43678 -0.00038 0.00000 0.00760 0.00759 -2.42919 D126 -2.41496 -0.00024 0.00000 0.01785 0.01785 -2.39711 D127 1.77200 0.00019 0.00000 0.02102 0.02102 1.79302 D128 -0.33366 -0.00071 0.00000 0.01114 0.01114 -0.32252 D129 -0.37527 0.00106 0.00000 0.01360 0.01360 -0.36167 D130 -2.47149 0.00148 0.00000 0.01677 0.01677 -2.45472 D131 1.70603 0.00058 0.00000 0.00689 0.00689 1.71292 D132 1.47345 -0.00056 0.00000 -0.01567 -0.01567 1.45778 D133 -0.73733 -0.00109 0.00000 -0.01259 -0.01260 -0.74993 D134 -2.67647 -0.00188 0.00000 -0.01271 -0.01271 -2.68918 D135 0.86886 0.00088 0.00000 0.00099 0.00096 0.86982 D136 2.97916 0.00277 0.00000 0.00828 0.00826 2.98742 D137 -1.16511 0.00123 0.00000 -0.00117 -0.00121 -1.16632 D138 -1.26589 0.00094 0.00000 0.00596 0.00595 -1.25994 D139 0.84442 0.00283 0.00000 0.01325 0.01325 0.85767 D140 2.98333 0.00129 0.00000 0.00380 0.00378 2.98711 D141 2.93805 0.00190 0.00000 0.00610 0.00613 2.94419 D142 -1.23483 0.00379 0.00000 0.01339 0.01344 -1.22139 D143 0.90409 0.00225 0.00000 0.00394 0.00397 0.90805 D144 -1.97486 0.00052 0.00000 -0.00933 -0.00934 -1.98420 D145 0.08239 -0.00029 0.00000 -0.01471 -0.01472 0.06767 D146 2.23621 -0.00116 0.00000 -0.02140 -0.02139 2.21482 D147 -2.73570 0.00263 0.00000 -0.03031 -0.03031 -2.76601 D148 1.43878 0.00198 0.00000 -0.03183 -0.03181 1.40697 D149 -0.67422 -0.00256 0.00000 -0.03741 -0.03743 -0.71165 D150 1.44150 -0.00079 0.00000 -0.03971 -0.03972 1.40178 D151 -0.66721 -0.00143 0.00000 -0.04123 -0.04122 -0.70843 D152 -2.78021 -0.00598 0.00000 -0.04682 -0.04684 -2.82705 D153 -0.61073 -0.00035 0.00000 -0.03636 -0.03635 -0.64708 D154 -2.71943 -0.00100 0.00000 -0.03787 -0.03785 -2.75729 D155 1.45075 -0.00555 0.00000 -0.04346 -0.04348 1.40728 D156 -1.49454 -0.00036 0.00000 -0.00260 -0.00259 -1.49713 D157 0.51544 -0.00050 0.00000 0.00691 0.00692 0.52236 D158 2.66366 0.00373 0.00000 0.00302 0.00303 2.66669 D159 -3.12254 0.00163 0.00000 0.03124 0.03128 -3.09126 D160 0.47118 0.00104 0.00000 -0.00607 -0.00610 0.46507 D161 -0.97468 0.00202 0.00000 0.03226 0.03229 -0.94239 D162 2.61904 0.00143 0.00000 -0.00505 -0.00509 2.61395 D163 1.06415 0.00038 0.00000 0.03433 0.03437 1.09852 D164 -1.62532 -0.00021 0.00000 -0.00298 -0.00301 -1.62833 D165 1.63832 0.00262 0.00000 0.00414 0.00415 1.64247 D166 -0.43816 0.00154 0.00000 0.00931 0.00931 -0.42885 D167 -2.59686 0.00681 0.00000 0.00353 0.00354 -2.59333 D168 2.67269 0.00057 0.00000 0.02036 0.02037 2.69305 D169 -0.52576 0.00014 0.00000 -0.00119 -0.00120 -0.52696 D170 -1.49691 0.00063 0.00000 0.01841 0.01841 -1.47850 D171 1.58783 0.00019 0.00000 -0.00313 -0.00315 1.58467 D172 0.59229 0.00087 0.00000 0.02305 0.02308 0.61536 D173 -2.60616 0.00044 0.00000 0.00151 0.00151 -2.60465 D174 1.95631 -0.00004 0.00000 -0.01713 -0.01712 1.93919 D175 -0.10952 0.00023 0.00000 -0.01199 -0.01198 -0.12151 D176 -2.28151 -0.00069 0.00000 -0.01944 -0.01944 -2.30095 D177 2.58708 0.00743 0.00000 0.00927 0.00927 2.59635 D178 0.55021 0.00566 0.00000 0.00627 0.00630 0.55651 D179 -1.60499 0.01033 0.00000 0.00828 0.00825 -1.59674 D180 -2.14115 0.00298 0.00000 -0.02872 -0.02874 -2.16989 D181 -0.08063 0.00317 0.00000 -0.03159 -0.03158 -0.11221 D182 2.03158 0.00963 0.00000 -0.02182 -0.02182 2.00976 D183 2.74495 -0.00011 0.00000 -0.00792 -0.00792 2.73704 D184 0.51470 -0.00000 0.00000 -0.00654 -0.00654 0.50816 D185 -1.69533 0.00029 0.00000 -0.00647 -0.00647 -1.70180 D186 -1.60123 0.00029 0.00000 -0.00047 -0.00047 -1.60170 D187 0.62412 0.00006 0.00000 -0.00267 -0.00267 0.62144 D188 2.84081 -0.00018 0.00000 -0.00076 -0.00076 2.84004 D189 2.91847 -0.00062 0.00000 -0.00301 -0.00301 2.91546 D190 0.64944 -0.00039 0.00000 -0.00374 -0.00374 0.64570 D191 -1.19185 -0.00001 0.00000 -0.00587 -0.00587 -1.19772 D192 -0.13407 0.00044 0.00000 -0.01831 -0.01832 -0.15239 D193 -2.41888 0.00235 0.00000 -0.01310 -0.01310 -2.43198 D194 2.01733 -0.00270 0.00000 -0.01945 -0.01944 1.99789 D195 -3.05852 0.00006 0.00000 0.00530 0.00530 -3.05322 D196 -1.19059 0.00001 0.00000 0.00489 0.00489 -1.18570 D197 1.02297 0.00012 0.00000 0.00652 0.00652 1.02949 D198 1.84961 0.00198 0.00000 -0.02770 -0.02770 1.82191 D199 -0.39532 0.00467 0.00000 -0.02400 -0.02400 -0.41932 D200 -2.59336 0.00643 0.00000 -0.02031 -0.02031 -2.61367 D201 2.79651 0.00168 0.00000 0.04243 0.04245 2.83896 D202 0.53205 0.00512 0.00000 0.04505 0.04505 0.57710 D203 -1.69992 -0.00004 0.00000 0.04389 0.04387 -1.65605 D204 -2.54382 0.00454 0.00000 0.00300 0.00300 -2.54082 D205 -0.40271 0.00657 0.00000 -0.00047 -0.00048 -0.40319 D206 1.79347 0.00876 0.00000 0.00039 0.00039 1.79386 D207 -2.99984 0.00627 0.00000 0.01881 0.01882 -2.98102 D208 -0.81435 0.00590 0.00000 0.02342 0.02342 -0.79093 D209 1.46705 0.01405 0.00000 0.02641 0.02640 1.49346 Item Value Threshold Converged? Maximum Force 0.027703 0.002500 NO RMS Force 0.002553 0.001667 NO Maximum Displacement 0.303855 0.010000 NO RMS Displacement 0.080651 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.410470 -4.332529 4.092532 2 1 0 1.706919 -0.688646 -1.168570 3 1 0 -7.619680 1.328859 -2.686541 4 1 0 -5.474855 1.589800 -1.550527 5 1 0 -5.995571 -1.954580 0.614036 6 1 0 -9.185511 -0.307991 -1.495686 7 1 0 -8.314246 -1.196009 -2.730014 8 1 0 5.557311 1.363088 -1.142200 9 1 0 -3.073917 0.792493 -2.297084 10 1 0 3.954552 -0.393353 -1.436836 11 1 0 -3.558306 -1.454161 -1.525487 12 1 0 4.967352 1.821075 1.585615 13 1 0 -1.829650 1.266494 0.455293 14 1 0 4.491871 -1.408209 1.394909 15 1 0 -4.266554 -0.617871 1.056702 16 1 0 4.199109 3.424439 -0.091974 17 1 0 3.125495 2.223420 -0.848741 18 1 0 -3.377691 3.300072 -1.190749 19 1 0 -1.645015 3.007491 -1.495527 20 1 0 -1.751897 -4.265640 2.505223 21 1 0 -1.788127 -3.194850 1.146552 22 1 0 -9.955046 -3.863158 -0.500891 23 1 0 -9.800544 -2.576426 -1.632364 24 1 0 7.247020 0.243800 -0.234329 25 1 0 -0.524383 0.624316 -1.251300 26 1 0 -1.340766 -1.469768 -0.335258 27 6 0 1.967482 -3.851576 3.222739 28 6 0 1.603723 -1.368832 -0.336473 29 6 0 0.816947 -2.729472 1.107102 30 6 0 2.147196 -2.525291 1.471194 31 6 0 0.054877 -3.564339 1.954552 32 6 0 -7.278517 0.553552 -2.006656 33 6 0 -6.096370 0.717926 -1.398621 34 6 0 -6.380043 -1.283796 -0.147558 35 6 0 -7.586417 -1.542380 -0.703022 36 6 0 -8.299216 -2.732911 -0.185761 37 6 0 -8.173462 -0.644507 -1.780321 38 6 0 5.390353 0.754430 -0.241900 39 6 0 -2.465850 0.471488 -1.439960 40 6 0 4.637414 -0.559751 -0.597262 41 6 0 -3.133264 -0.760805 -0.787683 42 6 0 4.403664 1.428121 0.732512 43 6 0 -2.593942 1.495877 -0.298589 44 6 0 3.856835 -0.867240 0.686029 45 6 0 -4.243747 -0.116168 0.083192 46 6 0 3.576675 2.545920 0.094889 47 6 0 -2.445709 2.933688 -0.754311 48 7 0 2.782460 -3.053859 2.519603 49 7 0 0.673569 -4.129688 3.011493 50 7 0 0.502936 -2.003441 -0.033860 51 7 0 2.660093 -1.650425 0.516571 52 7 0 -5.594878 -0.203798 -0.473405 53 7 0 -1.256934 -3.830171 1.738193 54 7 0 -9.538324 -2.975065 -0.743312 55 8 0 7.092180 -3.163646 -2.069346 56 8 0 5.676963 -1.540588 -3.381496 57 8 0 0.913308 1.373846 2.210210 58 8 0 -1.131341 5.713808 1.553387 59 8 0 -7.858065 -3.462002 0.703798 60 8 0 7.636631 -0.615283 -1.907338 61 8 0 0.671413 1.710883 -0.322086 62 8 0 -0.100903 5.033015 -0.765526 63 8 0 3.498937 0.416261 1.195768 64 8 0 -3.894475 1.258465 0.247877 65 8 0 6.594589 0.517735 0.442309 66 8 0 -1.155096 0.250599 -1.897489 67 8 0 -2.232381 -1.411807 0.081693 68 8 0 5.464414 -1.690005 -0.902285 69 8 0 2.534844 2.996074 0.989439 70 8 0 -2.152187 3.814720 0.368689 71 8 0 0.166158 3.606885 1.421039 72 15 0 6.575397 -1.647827 -2.056478 73 15 0 1.068100 2.346954 0.955192 74 15 0 -0.765072 4.588986 0.474642 75 1 0 7.907337 -3.263925 -1.549577 76 1 0 6.192005 -1.238360 -4.148439 77 1 0 1.345082 1.686260 3.022576 78 1 0 -0.733289 6.562029 1.297635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784838 0.0303993 0.0252394 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.0167961317 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64061622 A.U. after 12 cycles Convg = 0.3766D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005709836 RMS 0.000848045 Step number 60 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.39D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.17596 0.00089 0.00236 0.00302 0.00412 Eigenvalues --- 0.00642 0.00707 0.00806 0.01022 0.01244 Eigenvalues --- 0.01301 0.01419 0.01572 0.01818 0.01851 Eigenvalues --- 0.01936 0.02007 0.02131 0.02178 0.02228 Eigenvalues --- 0.02256 0.02292 0.02327 0.02401 0.02419 Eigenvalues --- 0.02540 0.02564 0.02573 0.02621 0.02722 Eigenvalues --- 0.02821 0.02959 0.03064 0.03107 0.03189 Eigenvalues --- 0.03483 0.03564 0.03632 0.03872 0.03993 Eigenvalues --- 0.04103 0.04175 0.04401 0.04487 0.04751 Eigenvalues --- 0.04864 0.05018 0.05024 0.05057 0.05097 Eigenvalues --- 0.05145 0.05165 0.05271 0.05423 0.05492 Eigenvalues --- 0.05594 0.05632 0.05684 0.05713 0.05756 Eigenvalues --- 0.05967 0.06002 0.06066 0.06279 0.06422 Eigenvalues --- 0.06607 0.06885 0.07111 0.07120 0.07614 Eigenvalues --- 0.07865 0.08043 0.08322 0.08483 0.08716 Eigenvalues --- 0.09962 0.10224 0.10681 0.11111 0.11347 Eigenvalues --- 0.12044 0.12114 0.12744 0.13563 0.13740 Eigenvalues --- 0.14211 0.14300 0.14519 0.14774 0.15264 Eigenvalues --- 0.15411 0.15489 0.15581 0.15901 0.15944 Eigenvalues --- 0.15957 0.15996 0.15997 0.15999 0.16005 Eigenvalues --- 0.16018 0.16035 0.16085 0.16178 0.16291 Eigenvalues --- 0.16634 0.16659 0.16953 0.17340 0.18379 Eigenvalues --- 0.18832 0.19180 0.19388 0.19475 0.19825 Eigenvalues --- 0.20353 0.20487 0.20683 0.21239 0.21466 Eigenvalues --- 0.21880 0.21929 0.22332 0.23106 0.23277 Eigenvalues --- 0.23377 0.23493 0.23599 0.24038 0.24116 Eigenvalues --- 0.24355 0.24914 0.24931 0.24999 0.25044 Eigenvalues --- 0.25192 0.25222 0.25605 0.25917 0.26424 Eigenvalues --- 0.26909 0.27589 0.27935 0.28220 0.28673 Eigenvalues --- 0.29665 0.29816 0.30405 0.33832 0.33927 Eigenvalues --- 0.34055 0.34093 0.34099 0.34248 0.34251 Eigenvalues --- 0.34313 0.34339 0.34347 0.34381 0.34461 Eigenvalues --- 0.34487 0.34560 0.34683 0.36291 0.37004 Eigenvalues --- 0.37385 0.38476 0.39032 0.39620 0.39947 Eigenvalues --- 0.40089 0.41290 0.41688 0.42649 0.43206 Eigenvalues --- 0.44001 0.44392 0.44841 0.47793 0.48402 Eigenvalues --- 0.48561 0.49021 0.49733 0.50148 0.50354 Eigenvalues --- 0.50619 0.50890 0.51335 0.51750 0.52551 Eigenvalues --- 0.53077 0.53342 0.53633 0.54892 0.55430 Eigenvalues --- 0.55981 0.56424 0.56557 0.57543 0.59467 Eigenvalues --- 0.60859 0.61096 0.61188 0.61697 0.62395 Eigenvalues --- 0.63438 0.65713 0.69038 0.71628 0.76694 Eigenvalues --- 0.76818 0.76860 0.78060 0.83196 0.91179 Eigenvalues --- 0.92617 0.94386 0.94617 0.96319 0.99174 Eigenvalues --- 0.99384 0.99603 1.00130 1.00803 1.01195 Eigenvalues --- 1.88449 5.30085 16.407641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.175956 Eigenvector: 1 R1 0.00561 R2 0.00029 R3 0.00746 R4 0.00684 R5 0.00206 R6 -0.00202 R7 0.00095 R8 -0.00739 R9 0.00939 R10 -0.00206 R11 -0.00795 R12 0.00237 R13 -0.00479 R14 -0.00130 R15 -0.00153 R16 -0.00254 R17 0.00051 R18 0.00092 R19 0.00039 R20 0.00500 R21 0.00752 R22 0.00779 R23 0.00855 R24 -0.00280 R25 0.00492 R26 0.01696 R27 -0.00063 R28 -0.00240 R29 -0.00039 R30 -0.00516 R31 0.00029 R32 0.00696 R33 0.00957 R34 -0.00397 R35 0.00820 R36 0.00031 R37 0.00041 R38 -0.00091 R39 0.00075 R40 0.00139 R41 0.00451 R42 0.00485 R43 0.00232 R44 -0.00114 R45 0.01096 R46 -0.00157 R47 -0.01098 R48 -0.00057 R49 0.00299 R50 0.01499 R51 -0.00309 R52 0.04044 R53 -0.01803 R54 0.00944 R55 -0.00157 R56 -0.01753 R57 0.02985 R58 0.00212 R59 0.02309 R60 0.01529 R61 -0.00101 R62 0.00032 R63 0.03242 R64 -0.01379 R65 0.01789 R66 -0.01588 R67 0.00367 R68 0.00369 R69 0.00168 R70 0.00737 R71 -0.00384 R72 0.00435 R73 0.00623 R74 0.00691 R75 0.00366 R76 0.00627 R77 0.00246 R78 -0.00609 R79 -0.00228 R80 0.00911 R81 -0.00078 R82 -0.01929 A1 0.00047 A2 0.00053 A3 -0.00040 A4 0.00912 A5 -0.01381 A6 0.00441 A7 -0.00670 A8 -0.00439 A9 0.01293 A10 0.00802 A11 0.00267 A12 -0.01079 A13 -0.00055 A14 0.01267 A15 -0.01235 A16 -0.00345 A17 -0.00385 A18 0.00737 A19 0.00504 A20 -0.00787 A21 0.00317 A22 -0.01741 A23 0.01198 A24 0.00518 A25 -0.00713 A26 0.00287 A27 0.00410 A28 -0.00670 A29 0.00635 A30 0.00051 A31 -0.00226 A32 0.00382 A33 0.00146 A34 0.00011 A35 0.00506 A36 -0.00775 A37 0.00616 A38 0.01211 A39 -0.00684 A40 0.00067 A41 -0.02482 A42 0.01389 A43 -0.01011 A44 -0.01432 A45 0.04271 A46 0.01252 A47 -0.00030 A48 -0.03422 A49 -0.02352 A50 -0.01875 A51 -0.00714 A52 0.01212 A53 0.03886 A54 -0.00241 A55 -0.00225 A56 0.00844 A57 0.00079 A58 0.02830 A59 -0.03047 A60 -0.00292 A61 -0.00155 A62 -0.01952 A63 0.00962 A64 0.00287 A65 0.00416 A66 0.00554 A67 0.02488 A68 0.01060 A69 -0.00025 A70 -0.00935 A71 -0.00687 A72 -0.01869 A73 0.01192 A74 0.00712 A75 -0.03111 A76 -0.05407 A77 0.00620 A78 0.05917 A79 0.02201 A80 0.00485 A81 -0.00910 A82 0.01081 A83 -0.01979 A84 -0.00941 A85 -0.00221 A86 -0.00328 A87 -0.04623 A88 0.01027 A89 0.01668 A90 0.02170 A91 -0.00221 A92 -0.00993 A93 0.04701 A94 0.04338 A95 -0.01832 A96 -0.06020 A97 -0.00231 A98 0.00297 A99 -0.00075 A100 -0.00275 A101 0.00988 A102 -0.00356 A103 -0.01020 A104 -0.00120 A105 0.01191 A106 0.00596 A107 0.00142 A108 0.01573 A109 -0.01243 A110 -0.01215 A111 -0.01130 A112 -0.00604 A113 -0.00275 A114 0.00325 A115 0.01200 A116 -0.00589 A117 0.03561 A118 -0.02317 A119 0.01248 A120 -0.04866 A121 0.00515 A122 0.08102 A123 -0.04902 A124 -0.06248 A125 -0.01806 A126 0.00637 A127 0.01080 A128 0.01014 A129 -0.00413 A130 -0.00709 A131 0.01132 A132 -0.01493 A133 -0.01048 A134 0.01307 A135 -0.03405 A136 0.03332 A137 -0.00341 A138 0.04802 A139 0.02483 A140 -0.00315 A141 0.03905 A142 -0.11080 D1 -0.02277 D2 0.03266 D3 0.02452 D4 -0.03069 D5 -0.02770 D6 0.04376 D7 0.05126 D8 0.04232 D9 -0.01815 D10 -0.02709 D11 -0.01871 D12 -0.00317 D13 0.02760 D14 0.04314 D15 0.02121 D16 0.03915 D17 -0.03728 D18 -0.01933 D19 -0.05337 D20 0.00257 D21 -0.00627 D22 -0.02513 D23 -0.01589 D24 -0.00371 D25 -0.00030 D26 0.01188 D27 0.00021 D28 -0.01683 D29 -0.03997 D30 0.00163 D31 -0.02194 D32 0.01965 D33 -0.00010 D34 0.00902 D35 -0.00550 D36 0.00361 D37 -0.01399 D38 -0.01448 D39 -0.01325 D40 -0.00858 D41 -0.00908 D42 -0.00784 D43 0.01048 D44 0.01867 D45 0.00176 D46 0.00995 D47 -0.01654 D48 -0.02797 D49 0.00800 D50 -0.00343 D51 0.02240 D52 0.01510 D53 -0.00181 D54 -0.00911 D55 -0.00026 D56 -0.00704 D57 0.01130 D58 0.00452 D59 0.00724 D60 0.00606 D61 0.00784 D62 -0.00501 D63 -0.00620 D64 -0.00442 D65 -0.03462 D66 0.04336 D67 -0.02797 D68 0.05001 D69 -0.01748 D70 0.00857 D71 -0.01673 D72 -0.00031 D73 0.02574 D74 0.00044 D75 0.00555 D76 0.03160 D77 0.00630 D78 0.00100 D79 -0.02333 D80 -0.01182 D81 -0.01205 D82 -0.03638 D83 -0.02488 D84 0.00994 D85 -0.01439 D86 -0.00289 D87 0.04916 D88 0.03305 D89 0.02894 D90 -0.01806 D91 -0.04421 D92 -0.04282 D93 -0.03195 D94 -0.05810 D95 -0.05671 D96 -0.06541 D97 -0.09156 D98 -0.09017 D99 0.06074 D100 0.08603 D101 0.05318 D102 0.07137 D103 0.09665 D104 0.06381 D105 0.08136 D106 0.10664 D107 0.07380 D108 0.20415 D109 0.22224 D110 0.21359 D111 0.03840 D112 0.05873 D113 0.01124 D114 0.00899 D115 0.02932 D116 -0.01816 D117 0.05957 D118 0.07991 D119 0.03242 D120 0.02032 D121 0.02878 D122 -0.00775 D123 0.04690 D124 0.01733 D125 0.03686 D126 0.06485 D127 0.03528 D128 0.05480 D129 0.04257 D130 0.01300 D131 0.03253 D132 -0.05431 D133 -0.02838 D134 -0.04525 D135 -0.09445 D136 -0.09256 D137 -0.04864 D138 -0.07992 D139 -0.07803 D140 -0.03412 D141 -0.09070 D142 -0.08880 D143 -0.04489 D144 0.00515 D145 0.01076 D146 0.01992 D147 -0.12203 D148 -0.14139 D149 -0.10790 D150 -0.15538 D151 -0.17474 D152 -0.14125 D153 -0.12746 D154 -0.14682 D155 -0.11333 D156 -0.04285 D157 -0.01778 D158 -0.04377 D159 0.09577 D160 0.08430 D161 0.08025 D162 0.06878 D163 0.09644 D164 0.08498 D165 0.00900 D166 0.00687 D167 0.03557 D168 -0.07936 D169 -0.07205 D170 -0.04096 D171 -0.03364 D172 -0.06620 D173 -0.05889 D174 -0.01430 D175 -0.02427 D176 -0.01920 D177 0.09681 D178 0.11577 D179 0.07674 D180 0.10799 D181 0.12199 D182 0.12478 D183 -0.01154 D184 -0.01477 D185 -0.01774 D186 0.00328 D187 0.00406 D188 -0.00176 D189 0.05424 D190 0.04013 D191 0.01230 D192 0.09756 D193 0.06366 D194 0.16227 D195 -0.12205 D196 -0.13929 D197 -0.13399 D198 -0.06861 D199 -0.08162 D200 -0.07103 D201 -0.17964 D202 -0.21475 D203 -0.16680 D204 -0.07272 D205 -0.08445 D206 -0.06357 D207 0.03829 D208 0.07083 D209 0.00554 Cosine: 0.346 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.41729 -0.31149 -0.10848 -0.58376 0.58644 Cosine: 0.809 > 0.670 Length: 1.178 GDIIS step was calculated using 5 of the last 60 vectors. Iteration 1 RMS(Cart)= 0.15369288 RMS(Int)= 0.00769755 Iteration 2 RMS(Cart)= 0.02819190 RMS(Int)= 0.00037688 Iteration 3 RMS(Cart)= 0.00071110 RMS(Int)= 0.00017849 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00017849 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05633 -0.00001 0.00027 -0.00002 0.00025 2.05658 R2 2.04028 0.00006 -0.00022 0.00020 -0.00003 2.04025 R3 2.05254 -0.00002 0.00017 0.00006 0.00024 2.05278 R4 2.04363 0.00014 0.00004 0.00122 0.00126 2.04490 R5 2.05085 0.00007 0.00040 -0.00020 0.00020 2.05105 R6 2.08599 -0.00014 -0.00027 -0.00004 -0.00031 2.08567 R7 2.09230 0.00005 0.00006 -0.00064 -0.00058 2.09172 R8 2.07774 0.00012 0.00012 -0.00024 -0.00013 2.07761 R9 2.07651 0.00052 -0.00002 0.00065 0.00063 2.07714 R10 2.06912 0.00013 -0.00006 0.00097 0.00091 2.07003 R11 2.07505 -0.00001 -0.00029 0.00060 0.00030 2.07535 R12 2.07004 -0.00004 0.00018 0.00029 0.00046 2.07050 R13 2.07448 -0.00024 -0.00083 0.00122 0.00039 2.07487 R14 2.06874 -0.00003 -0.00039 0.00030 -0.00010 2.06864 R15 2.07004 0.00006 0.00004 -0.00106 -0.00102 2.06903 R16 2.06503 0.00017 0.00083 0.00068 0.00151 2.06654 R17 2.06837 -0.00023 -0.00065 -0.00000 -0.00066 2.06771 R18 2.06431 0.00008 -0.00038 0.00034 -0.00004 2.06427 R19 2.06660 -0.00026 -0.00031 -0.00055 -0.00086 2.06574 R20 1.91129 -0.00023 -0.00022 0.00045 0.00023 1.91152 R21 1.92329 0.00020 0.00051 0.00076 0.00127 1.92456 R22 1.90959 0.00028 0.00026 0.00072 0.00097 1.91057 R23 1.90674 0.00023 0.00017 0.00056 0.00073 1.90747 R24 1.85014 0.00068 0.00022 0.00090 0.00112 1.85126 R25 1.84674 0.00004 -0.00096 0.00038 -0.00058 1.84616 R26 1.86326 0.00096 0.00182 -0.00025 0.00157 1.86483 R27 2.53177 0.00020 -0.00007 0.00054 0.00047 2.53224 R28 2.53264 0.00012 0.00001 -0.00052 -0.00051 2.53213 R29 2.46827 -0.00127 -0.00033 -0.00200 -0.00232 2.46595 R30 2.62046 0.00001 -0.00009 0.00171 0.00160 2.62206 R31 2.63467 0.00040 0.00041 0.00029 0.00070 2.63538 R32 2.66975 -0.00049 0.00076 -0.00107 -0.00030 2.66945 R33 2.62360 -0.00039 0.00013 0.00059 0.00074 2.62435 R34 2.52270 0.00027 0.00048 0.00011 0.00059 2.52329 R35 2.63192 0.00031 0.00020 -0.00043 -0.00025 2.63167 R36 2.54905 0.00007 0.00071 -0.00022 0.00049 2.54954 R37 2.56218 -0.00056 0.00007 0.00104 0.00111 2.56329 R38 2.53124 -0.00025 -0.00005 -0.00117 -0.00122 2.53002 R39 2.85811 -0.00016 0.00014 -0.00078 -0.00080 2.85731 R40 2.64365 0.00066 0.00079 0.00168 0.00263 2.64628 R41 2.55689 -0.00008 0.00026 -0.00063 -0.00036 2.55653 R42 2.59729 -0.00013 0.00010 0.00011 0.00037 2.59766 R43 2.79846 0.00068 0.00118 0.00019 0.00137 2.79982 R44 2.87299 -0.00000 0.00012 0.00012 0.00010 2.87308 R45 2.60816 0.00028 -0.00113 0.00169 0.00056 2.60872 R46 2.32790 -0.00064 -0.00006 -0.00041 -0.00047 2.32743 R47 2.93989 -0.00016 -0.00326 -0.00183 -0.00509 2.93480 R48 2.91342 0.00096 0.00040 0.00412 0.00455 2.91797 R49 2.65528 0.00037 -0.00005 0.00144 0.00139 2.65667 R50 2.92111 -0.00018 -0.00207 -0.00034 -0.00245 2.91866 R51 2.90828 0.00022 -0.00145 -0.00246 -0.00375 2.90453 R52 2.65653 0.00114 0.00036 0.00226 0.00262 2.65914 R53 2.89732 0.00025 0.00224 0.00075 0.00297 2.90029 R54 2.70861 -0.00019 -0.00115 -0.00181 -0.00296 2.70565 R55 2.93191 0.00026 0.00224 0.00684 0.00889 2.94080 R56 2.66660 0.00207 0.00081 0.00167 0.00247 2.66907 R57 2.89069 -0.00228 -0.00292 -0.00206 -0.00498 2.88571 R58 2.71029 -0.00066 0.00058 -0.00049 0.00011 2.71040 R59 2.86402 0.00097 0.00172 -0.00313 -0.00140 2.86261 R60 2.70328 -0.00044 -0.00053 -0.00612 -0.00650 2.69678 R61 2.72166 -0.00045 -0.00069 -0.00261 -0.00330 2.71836 R62 2.69596 -0.00067 0.00079 -0.00010 0.00066 2.69662 R63 2.76639 -0.00243 -0.00232 -0.01698 -0.01930 2.74709 R64 2.69823 -0.00063 -0.00181 0.00496 0.00309 2.70132 R65 2.73081 0.00089 0.00023 -0.00316 -0.00293 2.72788 R66 2.75376 0.00019 -0.00025 -0.00108 -0.00134 2.75242 R67 3.02648 0.00033 0.00109 0.00068 0.00177 3.02824 R68 1.83673 0.00012 0.00047 0.00017 0.00063 1.83736 R69 3.03203 0.00144 0.00233 -0.00091 0.00141 3.03344 R70 1.83684 0.00015 0.00026 -0.00004 0.00022 1.83706 R71 3.01526 0.00018 0.00075 0.00079 0.00154 3.01681 R72 1.83602 -0.00005 0.00027 -0.00017 0.00010 1.83612 R73 3.02537 0.00075 0.00152 -0.00077 0.00075 3.02612 R74 1.83540 0.00015 -0.00006 -0.00023 -0.00030 1.83510 R75 2.81221 -0.00016 -0.00032 -0.00018 -0.00050 2.81170 R76 2.79870 0.00009 0.00074 0.00124 0.00198 2.80068 R77 2.78778 0.00031 0.00008 -0.00008 0.00001 2.78779 R78 3.02842 -0.00154 -0.00053 0.00162 0.00110 3.02951 R79 3.03174 -0.00034 -0.00175 0.00042 -0.00133 3.03041 R80 3.00864 0.00018 0.00041 -0.00018 0.00023 3.00887 R81 3.05759 -0.00011 0.00125 0.00245 0.00370 3.06129 R82 3.12084 -0.00003 0.00050 0.00332 0.00382 3.12466 A1 2.02087 -0.00011 -0.00076 -0.00001 -0.00078 2.02009 A2 2.01231 -0.00002 0.00051 0.00029 0.00079 2.01310 A3 2.24993 0.00013 0.00032 -0.00030 0.00002 2.24996 A4 2.17147 -0.00047 0.00059 0.00121 0.00180 2.17327 A5 2.12848 0.00011 0.00065 -0.00160 -0.00095 2.12754 A6 1.98322 0.00036 -0.00125 0.00041 -0.00089 1.98233 A7 2.03148 0.00038 0.00061 -0.00032 0.00032 2.03180 A8 1.93246 0.00026 -0.00119 0.00071 -0.00047 1.93199 A9 2.31855 -0.00066 0.00045 -0.00042 0.00003 2.31858 A10 2.21573 -0.00025 0.00005 0.00005 0.00012 2.21585 A11 1.83834 -0.00062 0.00015 -0.00071 -0.00060 1.83774 A12 2.22909 0.00087 -0.00019 0.00068 0.00050 2.22959 A13 2.06041 -0.00014 -0.00154 0.00061 -0.00093 2.05947 A14 2.14365 -0.00061 0.00042 -0.00058 -0.00019 2.14347 A15 2.07902 0.00075 0.00105 0.00010 0.00111 2.08014 A16 2.06435 0.00007 0.00026 0.00107 0.00134 2.06569 A17 2.06376 0.00012 -0.00006 0.00012 0.00007 2.06383 A18 2.15495 -0.00020 -0.00020 -0.00127 -0.00151 2.15345 A19 2.14406 -0.00034 -0.00150 -0.00453 -0.00620 2.13786 A20 2.00211 0.00003 -0.00010 0.00084 0.00060 2.00271 A21 2.13617 0.00031 0.00156 0.00338 0.00520 2.14137 A22 2.07811 0.00024 -0.00037 0.00116 0.00065 2.07876 A23 2.03719 -0.00004 0.00022 -0.00092 -0.00084 2.03635 A24 2.16782 -0.00020 0.00020 -0.00021 0.00024 2.16806 A25 2.02573 0.00013 0.00055 0.00062 0.00120 2.02694 A26 2.12035 0.00035 0.00115 0.00207 0.00318 2.12353 A27 2.13701 -0.00048 -0.00169 -0.00270 -0.00435 2.13266 A28 2.01760 -0.00008 -0.00146 0.00079 -0.00068 2.01692 A29 2.15997 0.00000 0.00077 -0.00020 0.00057 2.16054 A30 2.10527 0.00008 0.00059 -0.00044 0.00014 2.10541 A31 1.83014 -0.00001 -0.00036 0.00051 0.00012 1.83026 A32 1.91730 0.00004 0.00067 -0.00024 0.00052 1.91782 A33 1.92980 0.00003 0.00070 0.00130 0.00207 1.93187 A34 1.91925 -0.00001 0.00005 -0.00247 -0.00236 1.91689 A35 1.94198 -0.00001 0.00012 0.00001 0.00020 1.94219 A36 1.92344 -0.00003 -0.00111 0.00084 -0.00053 1.92290 A37 1.93273 -0.00075 0.00004 -0.00163 -0.00161 1.93112 A38 1.95283 0.00047 0.00227 0.00088 0.00311 1.95594 A39 1.94103 -0.00007 0.00099 -0.00087 0.00015 1.94118 A40 1.77599 -0.00093 -0.00169 0.00008 -0.00150 1.77448 A41 1.96462 0.00125 0.00041 0.00126 0.00162 1.96624 A42 1.89056 0.00001 -0.00223 0.00046 -0.00179 1.88877 A43 1.89981 -0.00029 -0.00172 0.00123 -0.00044 1.89937 A44 1.91557 -0.00007 -0.00146 -0.00040 -0.00186 1.91371 A45 1.88389 0.00001 -0.00182 0.00068 -0.00123 1.88266 A46 1.75356 -0.00001 0.00252 0.00174 0.00383 1.75739 A47 1.99836 0.00025 0.00141 -0.00226 -0.00067 1.99769 A48 2.00818 0.00008 0.00108 -0.00086 0.00048 2.00866 A49 1.92689 -0.00083 -0.00285 -0.00261 -0.00547 1.92142 A50 1.93346 -0.00032 0.00096 -0.00307 -0.00212 1.93134 A51 1.89283 0.00033 -0.00139 0.00321 0.00185 1.89468 A52 1.79736 0.00037 0.00067 -0.00053 0.00016 1.79752 A53 2.02137 -0.00004 0.00050 0.00152 0.00199 2.02336 A54 1.88991 0.00048 0.00245 0.00106 0.00347 1.89337 A55 1.96815 -0.00009 -0.00111 -0.00176 -0.00268 1.96547 A56 1.94170 0.00001 0.00069 -0.00299 -0.00199 1.93971 A57 1.94957 -0.00020 -0.00024 0.00013 -0.00027 1.94929 A58 1.78714 -0.00012 0.00185 0.00740 0.00850 1.79565 A59 1.93062 0.00074 -0.00206 0.00054 -0.00132 1.92930 A60 1.87844 -0.00033 0.00114 -0.00291 -0.00163 1.87681 A61 1.89615 -0.00088 -0.00271 -0.00500 -0.00772 1.88843 A62 1.91845 0.00178 0.00396 0.00376 0.00772 1.92617 A63 1.90301 0.00088 -0.00125 0.00413 0.00285 1.90586 A64 1.98434 0.00045 -0.00358 -0.00008 -0.00371 1.98064 A65 1.87504 0.00089 0.00082 -0.00123 -0.00030 1.87474 A66 1.88509 -0.00312 0.00275 -0.00141 0.00129 1.88638 A67 1.88839 -0.00010 0.00494 0.00024 0.00519 1.89358 A68 1.91414 -0.00056 -0.00300 -0.00175 -0.00480 1.90934 A69 1.91340 0.00012 -0.00226 0.00836 0.00612 1.91952 A70 1.98267 0.00138 -0.00079 -0.00647 -0.00714 1.97553 A71 1.82194 -0.00011 -0.00026 -0.00007 -0.00065 1.82129 A72 1.94039 -0.00071 0.00155 0.00032 0.00203 1.94241 A73 1.92385 0.00008 -0.00061 -0.00041 -0.00103 1.92282 A74 1.86449 0.00164 0.00158 0.00236 0.00395 1.86844 A75 1.93771 0.00009 -0.00126 0.00506 0.00380 1.94151 A76 2.01930 -0.00131 0.00100 -0.00003 0.00095 2.02026 A77 1.81971 0.00043 -0.00040 -0.00409 -0.00447 1.81524 A78 1.89950 -0.00100 -0.00047 -0.00271 -0.00321 1.89629 A79 1.90017 -0.00024 -0.00064 -0.01022 -0.01073 1.88944 A80 1.86635 -0.00019 -0.00130 -0.01009 -0.01145 1.85490 A81 1.92146 0.00009 -0.00302 0.00622 0.00335 1.92481 A82 2.00680 0.00061 0.00120 0.02020 0.02175 2.02854 A83 1.86467 -0.00005 -0.00078 -0.00183 -0.00350 1.86118 A84 1.90419 -0.00022 0.00437 -0.00417 0.00044 1.90463 A85 1.90101 -0.00001 0.00075 -0.00203 -0.00125 1.89976 A86 1.92923 0.00246 -0.00128 -0.00758 -0.00885 1.92039 A87 1.84011 0.00047 0.00375 -0.00199 0.00175 1.84186 A88 1.94648 -0.00160 0.00456 0.00233 0.00691 1.95339 A89 1.90528 0.00094 -0.00208 -0.00060 -0.00270 1.90258 A90 1.93838 -0.00211 -0.00574 0.00949 0.00374 1.94212 A91 1.90840 -0.00001 0.00173 0.00237 0.00410 1.91250 A92 1.93358 -0.00018 -0.00220 -0.00022 -0.00241 1.93117 A93 1.85143 0.00064 -0.00226 0.00414 0.00189 1.85331 A94 1.91712 0.00077 0.00113 -0.00319 -0.00208 1.91504 A95 1.91139 0.00075 -0.00407 0.00165 -0.00243 1.90896 A96 1.94072 -0.00196 0.00552 -0.00438 0.00113 1.94185 A97 1.93740 -0.00016 -0.00057 -0.00003 -0.00060 1.93680 A98 2.07071 0.00005 0.00083 0.00008 0.00093 2.07164 A99 1.82747 0.00004 0.00166 -0.00046 0.00121 1.82868 A100 1.84281 -0.00004 0.00075 -0.00009 0.00072 1.84353 A101 2.20801 -0.00195 0.00582 -0.00632 -0.00041 2.20760 A102 2.17358 0.00198 -0.00141 0.00273 0.00150 2.17508 A103 2.05978 -0.00023 -0.00191 -0.00142 -0.00404 2.05574 A104 2.14465 -0.00116 -0.00282 -0.01865 -0.02263 2.12202 A105 2.07619 0.00136 0.00369 0.01317 0.01530 2.09149 A106 2.04228 0.00030 0.00182 -0.00393 -0.00180 2.04047 A107 2.02293 -0.00016 0.00120 -0.00174 -0.00029 2.02264 A108 2.06615 0.00018 0.00744 -0.00548 0.00222 2.06837 A109 2.03916 0.00004 0.00130 -0.00638 -0.00531 2.03385 A110 2.01255 0.00017 0.00118 -0.00576 -0.00478 2.00776 A111 2.11758 -0.00028 -0.00030 -0.00736 -0.00786 2.10973 A112 1.94333 -0.00007 -0.00073 -0.00077 -0.00150 1.94183 A113 1.95592 -0.00037 -0.00312 -0.00070 -0.00383 1.95209 A114 2.00252 -0.00025 -0.00148 -0.00024 -0.00172 2.00080 A115 1.92027 -0.00089 -0.00585 -0.00359 -0.00944 1.91083 A116 1.94021 -0.00043 -0.00107 -0.00071 -0.00164 1.93857 A117 1.91570 0.00034 0.00148 -0.00458 -0.00413 1.91157 A118 1.85638 0.00062 -0.00362 -0.00033 -0.00395 1.85243 A119 1.90337 0.00124 -0.00508 0.00476 -0.00033 1.90304 A120 1.92187 0.00088 -0.00309 0.00012 -0.00297 1.91890 A121 2.13235 -0.00060 0.00144 0.00010 0.00154 2.13389 A122 2.11749 -0.00158 -0.00694 0.00468 -0.00225 2.11524 A123 2.11859 0.00259 -0.00468 0.00150 -0.00318 2.11540 A124 2.22990 -0.00571 -0.00142 -0.00613 -0.00755 2.22235 A125 1.81039 -0.00006 -0.00103 0.00172 0.00069 1.81108 A126 2.01241 -0.00003 -0.00020 -0.00083 -0.00103 2.01138 A127 1.77682 0.00046 -0.00021 -0.00021 -0.00042 1.77641 A128 2.02161 -0.00009 -0.00040 0.00012 -0.00028 2.02134 A129 1.78067 -0.00005 0.00127 -0.00162 -0.00035 1.78033 A130 2.02690 -0.00018 0.00059 0.00081 0.00140 2.02830 A131 1.97190 -0.00050 -0.00212 -0.00463 -0.00676 1.96514 A132 1.89511 -0.00227 -0.00263 0.00653 0.00389 1.89900 A133 1.76640 0.00169 0.00209 0.00151 0.00359 1.77000 A134 2.02313 0.00133 0.00456 0.00339 0.00796 2.03108 A135 2.01910 -0.00197 -0.00176 0.00021 -0.00153 2.01757 A136 1.76036 0.00187 -0.00038 -0.00702 -0.00739 1.75296 A137 2.04651 0.00023 0.00070 0.00104 0.00174 2.04825 A138 1.75911 -0.00047 -0.00071 -0.00371 -0.00443 1.75467 A139 1.73218 0.00106 -0.00017 0.00345 0.00329 1.73547 A140 2.07451 0.00061 -0.00116 -0.00119 -0.00235 2.07215 A141 1.98983 -0.00034 0.00046 -0.00513 -0.00467 1.98516 A142 1.81338 -0.00113 0.00099 0.00701 0.00800 1.82138 D1 3.13171 -0.00011 -0.00559 0.00451 -0.00108 3.13064 D2 -0.02375 -0.00007 -0.00037 0.00258 0.00221 -0.02154 D3 3.13652 0.00014 0.00562 -0.00083 0.00480 3.14132 D4 0.00874 0.00010 0.00044 0.00109 0.00154 0.01028 D5 -3.11852 0.00018 0.00993 0.00617 0.01618 -3.10234 D6 0.02759 -0.00010 -0.00191 0.00303 0.00112 0.02871 D7 3.11515 -0.00025 -0.00775 -0.00796 -0.01571 3.09944 D8 0.32538 -0.00074 -0.02316 0.00175 -0.02133 0.30405 D9 -0.03084 0.00002 0.00381 -0.00490 -0.00109 -0.03192 D10 -2.82061 -0.00047 -0.01160 0.00481 -0.00671 -2.82732 D11 0.02356 0.00020 0.00721 0.00225 0.00948 0.03303 D12 -3.11091 0.00022 0.00503 -0.00211 0.00291 -3.10800 D13 3.13018 -0.00015 0.00519 0.00146 0.00667 3.13685 D14 -0.00429 -0.00013 0.00301 -0.00291 0.00010 -0.00418 D15 -0.03808 -0.00015 -0.00647 0.00181 -0.00465 -0.04273 D16 3.11887 -0.00035 0.00351 -0.00758 -0.00407 3.11480 D17 -3.13505 0.00026 -0.00385 0.00280 -0.00106 -3.13611 D18 0.02189 0.00006 0.00613 -0.00659 -0.00047 0.02142 D19 -0.01379 0.00014 -0.00078 0.00002 -0.00076 -0.01455 D20 3.08508 -0.00025 -0.00323 -0.00095 -0.00419 3.08089 D21 0.00598 -0.00009 -0.00368 -0.00423 -0.00793 -0.00194 D22 3.13889 -0.00012 -0.00102 0.00109 0.00007 3.13896 D23 0.01965 0.00005 -0.00390 0.00444 0.00053 0.02018 D24 2.81832 -0.00047 0.01278 -0.00735 0.00553 2.82385 D25 -3.11475 0.00008 -0.00611 0.00003 -0.00610 -3.12085 D26 -0.31608 -0.00044 0.01057 -0.01175 -0.00110 -0.31718 D27 0.02433 0.00002 0.00317 -0.00330 -0.00013 0.02420 D28 -3.13203 0.00020 -0.00644 0.00573 -0.00071 -3.13274 D29 -2.91455 -0.00059 -0.01939 0.01449 -0.00482 -2.91937 D30 -0.35318 0.00005 0.00083 -0.00597 -0.00522 -0.35841 D31 0.24255 -0.00079 -0.00929 0.00500 -0.00421 0.23834 D32 2.80392 -0.00015 0.01093 -0.01547 -0.00461 2.79931 D33 0.00832 0.00007 0.00195 0.00387 0.00601 0.01434 D34 3.10339 -0.00000 0.00079 -0.00468 -0.00385 3.09954 D35 -3.11616 0.00010 0.00167 0.00979 0.01180 -3.10436 D36 -0.02109 0.00002 0.00051 0.00124 0.00194 -0.01916 D37 -0.91555 0.00001 0.00067 -0.02120 -0.02047 -0.93602 D38 1.09007 0.00001 0.00066 -0.02212 -0.02136 1.06871 D39 -3.04603 -0.00003 0.00009 -0.02321 -0.02305 -3.06909 D40 2.20894 -0.00002 0.00096 -0.02710 -0.02624 2.18270 D41 -2.06863 -0.00002 0.00094 -0.02803 -0.02714 -2.09576 D42 0.07846 -0.00006 0.00037 -0.02912 -0.02883 0.04963 D43 3.05196 -0.00004 -0.00312 0.02203 0.01860 3.07056 D44 -0.16735 -0.00036 -0.00151 -0.08200 -0.08262 -0.24997 D45 -0.04660 0.00004 -0.00201 0.03007 0.02794 -0.01866 D46 3.01726 -0.00028 -0.00040 -0.07395 -0.07327 2.94400 D47 0.02132 -0.00008 -0.00146 0.00260 0.00140 0.02271 D48 -3.13478 0.00005 0.00212 0.00202 0.00450 -3.13028 D49 -3.10768 -0.00008 -0.00540 -0.00005 -0.00537 -3.11306 D50 0.01941 0.00005 -0.00183 -0.00063 -0.00227 0.01714 D51 -3.08197 -0.00009 -0.00116 -0.03309 -0.03445 -3.11642 D52 0.13422 0.00033 -0.00236 0.06817 0.06664 0.20086 D53 0.04730 -0.00009 0.00269 -0.03049 -0.02783 0.01948 D54 -3.01969 0.00034 0.00149 0.07077 0.07327 -2.94642 D55 3.12366 0.00032 0.00392 -0.01080 -0.00682 3.11684 D56 0.01046 0.00023 0.00876 -0.01682 -0.00800 0.00246 D57 -0.00328 0.00018 0.00030 -0.01025 -0.01001 -0.01329 D58 -3.11649 0.00009 0.00513 -0.01627 -0.01119 -3.12767 D59 -2.19994 -0.00004 -0.00038 0.02742 0.02702 -2.17292 D60 2.05686 -0.00004 -0.00044 0.02599 0.02546 2.08233 D61 -0.07687 0.00000 0.00019 0.02854 0.02869 -0.04818 D62 0.92622 0.00010 0.00344 0.02683 0.03036 0.95658 D63 -1.10016 0.00011 0.00338 0.02539 0.02881 -1.07136 D64 3.04929 0.00015 0.00401 0.02795 0.03203 3.08132 D65 2.97598 -0.00012 0.00209 -0.01879 -0.01665 2.95934 D66 0.34497 0.00000 -0.00292 0.02345 0.02047 0.36544 D67 -0.19303 -0.00003 -0.00259 -0.01297 -0.01550 -0.20854 D68 -2.82405 0.00010 -0.00760 0.02926 0.02161 -2.80244 D69 -0.56412 0.00027 -0.00610 -0.00528 -0.01139 -0.57551 D70 -2.62894 0.00081 -0.00626 -0.00021 -0.00650 -2.63545 D71 1.59510 -0.00001 -0.00995 -0.00194 -0.01190 1.58320 D72 1.51416 -0.00003 -0.00437 -0.00495 -0.00933 1.50483 D73 -0.55067 0.00052 -0.00453 0.00012 -0.00444 -0.55511 D74 -2.60981 -0.00031 -0.00822 -0.00160 -0.00984 -2.61965 D75 -2.74911 -0.00001 -0.00775 -0.00382 -0.01156 -2.76067 D76 1.46925 0.00054 -0.00791 0.00125 -0.00668 1.46258 D77 -0.58989 -0.00028 -0.01160 -0.00048 -0.01207 -0.60196 D78 -1.84942 -0.00014 0.00549 -0.01327 -0.00776 -1.85717 D79 0.29265 0.00181 0.00614 -0.01218 -0.00602 0.28662 D80 2.37743 -0.00120 0.00797 -0.01482 -0.00686 2.37057 D81 2.36984 0.00105 0.00538 -0.01180 -0.00642 2.36341 D82 -1.77129 0.00301 0.00602 -0.01071 -0.00469 -1.77597 D83 0.31350 -0.00001 0.00785 -0.01335 -0.00553 0.30797 D84 0.29635 0.00010 0.00669 -0.01346 -0.00678 0.28957 D85 2.43841 0.00205 0.00733 -0.01237 -0.00504 2.43337 D86 -1.75999 -0.00097 0.00916 -0.01501 -0.00588 -1.76587 D87 -0.81400 -0.00009 0.00506 0.01122 0.01628 -0.79773 D88 1.36645 -0.00018 0.00620 0.00934 0.01550 1.38195 D89 -2.96691 -0.00065 0.00308 0.01037 0.01350 -2.95341 D90 0.67937 0.00007 -0.00594 -0.03190 -0.03787 0.64150 D91 -1.40892 0.00018 -0.00735 -0.03197 -0.03935 -1.44826 D92 2.87670 0.00032 -0.00875 -0.03266 -0.04131 2.83539 D93 2.69056 -0.00012 -0.00704 -0.03109 -0.03833 2.65223 D94 0.60227 -0.00000 -0.00845 -0.03116 -0.03981 0.56246 D95 -1.39530 0.00013 -0.00985 -0.03185 -0.04178 -1.43708 D96 -1.43037 0.00011 -0.00325 -0.03216 -0.03551 -1.46588 D97 2.76453 0.00022 -0.00466 -0.03223 -0.03700 2.72754 D98 0.76696 0.00035 -0.00607 -0.03292 -0.03896 0.72800 D99 -2.94260 -0.00020 0.00224 0.00559 0.00777 -2.93483 D100 -0.81285 -0.00007 0.00146 -0.00074 0.00066 -0.81219 D101 1.30368 -0.00024 0.00274 -0.00406 -0.00130 1.30238 D102 1.34130 0.00015 0.00352 0.00353 0.00712 1.34841 D103 -2.81214 0.00028 0.00275 -0.00281 0.00001 -2.81213 D104 -0.69561 0.00011 0.00402 -0.00613 -0.00195 -0.69756 D105 -0.81416 -0.00019 -0.00051 0.00557 0.00505 -0.80911 D106 1.31559 -0.00006 -0.00128 -0.00077 -0.00206 1.31353 D107 -2.85107 -0.00023 -0.00001 -0.00408 -0.00401 -2.85508 D108 2.39596 -0.00048 -0.00787 -0.01986 -0.02774 2.36823 D109 -1.76871 -0.00067 -0.01049 -0.01928 -0.02964 -1.79835 D110 0.25051 -0.00044 -0.00531 -0.01927 -0.02470 0.22580 D111 2.74955 0.00028 0.00483 0.01416 0.01897 2.76852 D112 0.63225 -0.00101 0.00249 0.01137 0.01386 0.64611 D113 -1.45288 0.00067 0.00281 0.01761 0.02041 -1.43247 D114 -1.47342 -0.00062 0.00231 0.00940 0.01172 -1.46170 D115 2.69247 -0.00192 -0.00003 0.00661 0.00660 2.69907 D116 0.60734 -0.00023 0.00029 0.01284 0.01316 0.62049 D117 0.67595 -0.00023 0.00444 0.01139 0.01583 0.69178 D118 -1.44134 -0.00152 0.00210 0.00860 0.01071 -1.43063 D119 2.75671 0.00016 0.00242 0.01484 0.01727 2.77398 D120 1.19801 -0.00024 0.00846 0.00572 0.01417 1.21218 D121 -0.97887 0.00063 0.01303 0.00544 0.01849 -0.96038 D122 -2.98603 -0.00015 0.01024 0.00449 0.01471 -2.97131 D123 1.77941 0.00006 0.01519 0.05587 0.07117 1.85058 D124 -0.31365 0.00007 0.01654 0.06297 0.07957 -0.23407 D125 -2.42919 0.00001 0.01082 0.05676 0.06754 -2.36165 D126 -2.39711 -0.00012 0.01529 0.05665 0.07200 -2.32510 D127 1.79302 -0.00011 0.01664 0.06375 0.08041 1.87343 D128 -0.32252 -0.00017 0.01092 0.05754 0.06838 -0.25414 D129 -0.36167 0.00052 0.01428 0.05953 0.07383 -0.28784 D130 -2.45472 0.00054 0.01563 0.06663 0.08223 -2.37249 D131 1.71292 0.00047 0.00991 0.06041 0.07020 1.78312 D132 1.45778 -0.00029 -0.00927 0.04091 0.03161 1.48940 D133 -0.74993 -0.00058 -0.00602 0.04272 0.03636 -0.71356 D134 -2.68918 -0.00063 -0.00779 0.03530 0.02788 -2.66130 D135 0.86982 0.00060 0.01446 -0.02314 -0.00868 0.86114 D136 2.98742 0.00120 0.01766 -0.02936 -0.01172 2.97571 D137 -1.16632 -0.00021 0.01416 -0.02180 -0.00764 -1.17396 D138 -1.25994 0.00010 0.01757 -0.01939 -0.00178 -1.26172 D139 0.85767 0.00069 0.02077 -0.02560 -0.00482 0.85285 D140 2.98711 -0.00071 0.01726 -0.01805 -0.00074 2.98637 D141 2.94419 0.00083 0.01686 -0.01684 0.00000 2.94419 D142 -1.22139 0.00143 0.02006 -0.02305 -0.00304 -1.22443 D143 0.90805 0.00003 0.01656 -0.01550 0.00104 0.90909 D144 -1.98420 -0.00032 -0.00491 0.02753 0.02262 -1.96158 D145 0.06767 -0.00040 -0.00834 0.02314 0.01482 0.08249 D146 2.21482 -0.00115 -0.01055 0.02149 0.01094 2.22576 D147 -2.76601 0.00067 0.00531 -0.03950 -0.03417 -2.80018 D148 1.40697 0.00029 0.00383 -0.04021 -0.03637 1.37060 D149 -0.71165 0.00012 0.00458 -0.03725 -0.03265 -0.74431 D150 1.40178 0.00027 0.00168 -0.03411 -0.03254 1.36924 D151 -0.70843 -0.00011 0.00020 -0.03483 -0.03473 -0.74316 D152 -2.82705 -0.00029 0.00095 -0.03187 -0.03102 -2.85807 D153 -0.64708 -0.00002 0.00147 -0.02996 -0.02840 -0.67548 D154 -2.75729 -0.00040 -0.00001 -0.03068 -0.03059 -2.78788 D155 1.40728 -0.00057 0.00074 -0.02771 -0.02688 1.38040 D156 -1.49713 -0.00006 -0.00159 0.04046 0.03894 -1.45819 D157 0.52236 -0.00018 0.00294 0.04452 0.04743 0.56979 D158 2.66669 0.00103 0.00267 0.03684 0.03952 2.70622 D159 -3.09126 0.00023 0.01861 -0.01523 0.00336 -3.08790 D160 0.46507 0.00024 -0.00028 -0.00275 -0.00302 0.46205 D161 -0.94239 0.00071 0.01971 -0.01396 0.00572 -0.93666 D162 2.61395 0.00073 0.00082 -0.00148 -0.00066 2.61329 D163 1.09852 -0.00027 0.01947 -0.02111 -0.00165 1.09687 D164 -1.62833 -0.00025 0.00057 -0.00863 -0.00803 -1.63636 D165 1.64247 0.00098 0.00421 -0.02250 -0.01828 1.62419 D166 -0.42885 0.00059 0.00581 -0.02219 -0.01637 -0.44522 D167 -2.59333 0.00243 0.00512 -0.01832 -0.01320 -2.60653 D168 2.69305 0.00067 -0.01038 0.28169 0.27133 2.96439 D169 -0.52696 0.00027 -0.00892 0.17610 0.16722 -0.35974 D170 -1.47850 0.00061 -0.01140 0.27419 0.26296 -1.21553 D171 1.58467 0.00021 -0.00994 0.16860 0.15885 1.74353 D172 0.61536 0.00078 -0.00848 0.28226 0.27356 0.88892 D173 -2.60465 0.00039 -0.00702 0.17667 0.16945 -2.43520 D174 1.93919 -0.00010 -0.01173 -0.07387 -0.08565 1.85353 D175 -0.12151 0.00017 -0.00890 -0.06398 -0.07265 -0.19416 D176 -2.30095 -0.00041 -0.01250 -0.08496 -0.09733 -2.39828 D177 2.59635 0.00316 -0.00186 0.03087 0.02901 2.62536 D178 0.55651 0.00247 -0.00371 0.03458 0.03085 0.58736 D179 -1.59674 0.00526 -0.00424 0.02569 0.02146 -1.57528 D180 -2.16989 0.00002 -0.00494 0.01507 0.01013 -2.15976 D181 -0.11221 0.00075 -0.00624 0.02100 0.01475 -0.09745 D182 2.00976 0.00094 -0.00399 0.01523 0.01125 2.02101 D183 2.73704 -0.00002 0.00190 -0.01689 -0.01500 2.72204 D184 0.50816 0.00016 0.00336 -0.01784 -0.01448 0.49368 D185 -1.70180 0.00007 0.00289 -0.01820 -0.01531 -1.71710 D186 -1.60170 0.00026 -0.00109 0.01225 0.01116 -1.59054 D187 0.62144 0.00012 -0.00244 0.01262 0.01018 0.63162 D188 2.84004 -0.00020 -0.00096 0.01249 0.01152 2.85157 D189 2.91546 -0.00011 0.00455 -0.06501 -0.06048 2.85498 D190 0.64570 0.00040 0.00227 -0.07136 -0.06906 0.57665 D191 -1.19772 -0.00166 0.00266 -0.06623 -0.06357 -1.26130 D192 -0.15239 0.00006 0.00418 -0.02516 -0.02098 -0.17337 D193 -2.43198 -0.00051 0.00583 -0.02119 -0.01536 -2.44733 D194 1.99789 0.00052 0.00501 -0.02851 -0.02350 1.97440 D195 -3.05322 0.00000 -0.00084 -0.02764 -0.02848 -3.08170 D196 -1.18570 0.00006 -0.00163 -0.02634 -0.02797 -1.21366 D197 1.02949 -0.00020 -0.00079 -0.02692 -0.02771 1.00178 D198 1.82191 0.00127 0.01011 -0.03793 -0.02780 1.79411 D199 -0.41932 0.00289 0.01169 -0.04011 -0.02847 -0.44779 D200 -2.61367 0.00321 0.01143 -0.03719 -0.02573 -2.63939 D201 2.83896 0.00139 -0.00617 0.03036 0.02421 2.86317 D202 0.57710 0.00107 -0.00566 0.03304 0.02737 0.60447 D203 -1.65605 0.00209 -0.00630 0.03467 0.02836 -1.62769 D204 -2.54082 0.00144 0.00490 0.00873 0.01363 -2.52719 D205 -0.40319 0.00093 0.00279 0.00418 0.00696 -0.39623 D206 1.79386 0.00282 0.00721 0.00342 0.01064 1.80450 D207 -2.98102 0.00034 0.00037 -0.01215 -0.01176 -2.99279 D208 -0.79093 0.00114 0.00135 -0.01125 -0.00991 -0.80083 D209 1.49346 0.00079 0.00095 -0.01084 -0.00990 1.48356 Item Value Threshold Converged? Maximum Force 0.005710 0.002500 NO RMS Force 0.000848 0.001667 YES Maximum Displacement 1.002539 0.010000 NO RMS Displacement 0.174348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.238996 -4.474611 -3.940246 2 1 0 -1.757915 -0.642878 1.211851 3 1 0 7.486774 0.926660 3.100698 4 1 0 5.363220 1.328576 1.975888 5 1 0 6.079004 -1.690531 -0.837804 6 1 0 9.154971 -0.336019 1.615740 7 1 0 8.332128 -1.498028 2.636954 8 1 0 -5.622582 1.373662 0.968537 9 1 0 2.987864 0.868497 2.427652 10 1 0 -4.012304 -0.342212 1.383088 11 1 0 3.569517 -1.365883 1.735955 12 1 0 -4.923278 1.737157 -1.749288 13 1 0 1.822488 1.258026 -0.372409 14 1 0 -4.437619 -1.461633 -1.430764 15 1 0 4.203227 -0.597172 -0.908698 16 1 0 -4.254388 3.409205 -0.105027 17 1 0 -3.197608 2.262394 0.751885 18 1 0 3.267015 3.333212 1.315256 19 1 0 1.519366 3.024241 1.512125 20 1 0 1.855676 -4.338189 -2.184766 21 1 0 1.835715 -3.219199 -0.865527 22 1 0 10.084287 -3.639261 0.014244 23 1 0 9.856842 -2.587998 1.354341 24 1 0 -7.263793 0.224121 0.028320 25 1 0 0.476483 0.644647 1.319002 26 1 0 1.348846 -1.482498 0.533288 27 6 0 -1.832267 -3.960676 -3.071439 28 6 0 -1.621798 -1.360194 0.416499 29 6 0 -0.773957 -2.766373 -0.947176 30 6 0 -2.087279 -2.575524 -1.375684 31 6 0 0.025679 -3.624076 -1.734831 32 6 0 7.200639 0.298138 2.262189 33 6 0 6.026175 0.532354 1.663653 34 6 0 6.424457 -1.159051 0.043227 35 6 0 7.628845 -1.475014 0.572233 36 6 0 8.397641 -2.524906 -0.136163 37 6 0 8.163173 -0.778092 1.813329 38 6 0 -5.411128 0.738581 0.096362 39 6 0 2.414537 0.513190 1.559758 40 6 0 -4.663236 -0.552417 0.527502 41 6 0 3.125217 -0.722327 0.964889 42 6 0 -4.387263 1.388182 -0.859691 43 6 0 2.560147 1.511627 0.400309 44 6 0 -3.830412 -0.899586 -0.714023 45 6 0 4.222863 -0.089603 0.061226 46 6 0 -3.606082 2.536799 -0.225406 47 6 0 2.367484 2.952535 0.826185 48 7 0 -2.678466 -3.143629 -2.429578 49 7 0 -0.547547 -4.225437 -2.797848 50 7 0 -0.510668 -2.003359 0.182913 51 7 0 -2.640550 -1.671121 -0.472724 52 7 0 5.589863 -0.189181 0.545615 53 7 0 1.328604 -3.876971 -1.454921 54 7 0 9.637665 -2.816424 0.395879 55 8 0 -7.182266 -3.109265 1.975381 56 8 0 -5.822486 -1.454277 3.309933 57 8 0 -0.864551 1.294185 -2.171770 58 8 0 1.165292 5.668444 -1.612750 59 8 0 7.999730 -3.098118 -1.151045 60 8 0 -7.703350 -0.564362 1.715869 61 8 0 -0.702617 1.740797 0.345650 62 8 0 0.040265 5.068215 0.686338 63 8 0 -3.451271 0.370819 -1.241865 64 8 0 3.880271 1.289490 -0.094134 65 8 0 -6.582660 0.468077 -0.632169 66 8 0 1.093052 0.277992 1.982199 67 8 0 2.246843 -1.443185 0.126003 68 8 0 -5.489329 -1.676808 0.848861 69 8 0 -2.527502 2.971807 -1.080520 70 8 0 2.133777 3.816200 -0.323121 71 8 0 -0.153037 3.569840 -1.456563 72 15 0 -6.656006 -1.595962 1.945408 73 15 0 -1.065139 2.323386 -0.967992 74 15 0 0.750660 4.582097 -0.511720 75 1 0 -7.979561 -3.216119 1.429260 76 1 0 -6.378028 -1.137102 4.041920 77 1 0 -1.317091 1.541026 -2.995387 78 1 0 0.742784 6.517751 -1.404932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0798312 0.0302377 0.0251466 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.3627208685 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64130260 A.U. after 17 cycles Convg = 0.1175D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005285595 RMS 0.000673850 Step number 61 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 6.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.17849 0.00148 0.00243 0.00316 0.00346 Eigenvalues --- 0.00643 0.00708 0.00770 0.01007 0.01183 Eigenvalues --- 0.01256 0.01331 0.01526 0.01746 0.01845 Eigenvalues --- 0.01954 0.02020 0.02090 0.02183 0.02228 Eigenvalues --- 0.02260 0.02294 0.02336 0.02403 0.02427 Eigenvalues --- 0.02521 0.02558 0.02573 0.02624 0.02722 Eigenvalues --- 0.02821 0.02954 0.03015 0.03124 0.03187 Eigenvalues --- 0.03479 0.03569 0.03639 0.03888 0.04033 Eigenvalues --- 0.04147 0.04161 0.04420 0.04496 0.04744 Eigenvalues --- 0.04863 0.05010 0.05030 0.05053 0.05101 Eigenvalues --- 0.05132 0.05158 0.05218 0.05430 0.05492 Eigenvalues --- 0.05575 0.05631 0.05685 0.05719 0.05755 Eigenvalues --- 0.05963 0.06008 0.06073 0.06238 0.06402 Eigenvalues --- 0.06569 0.06879 0.07071 0.07121 0.07599 Eigenvalues --- 0.07819 0.08039 0.08360 0.08497 0.08791 Eigenvalues --- 0.09959 0.10151 0.10689 0.11112 0.11422 Eigenvalues --- 0.12056 0.12111 0.12768 0.13644 0.13733 Eigenvalues --- 0.14202 0.14347 0.14492 0.14780 0.15267 Eigenvalues --- 0.15364 0.15437 0.15506 0.15905 0.15947 Eigenvalues --- 0.15964 0.15996 0.15997 0.16000 0.16005 Eigenvalues --- 0.16018 0.16036 0.16086 0.16174 0.16305 Eigenvalues --- 0.16629 0.16796 0.16981 0.17348 0.18416 Eigenvalues --- 0.18786 0.19188 0.19408 0.19478 0.19825 Eigenvalues --- 0.20320 0.20587 0.20834 0.20956 0.21478 Eigenvalues --- 0.21859 0.21923 0.22306 0.22983 0.23197 Eigenvalues --- 0.23352 0.23474 0.23587 0.23736 0.24191 Eigenvalues --- 0.24375 0.24915 0.24932 0.25011 0.25052 Eigenvalues --- 0.25202 0.25270 0.25604 0.25904 0.26733 Eigenvalues --- 0.26908 0.27523 0.28029 0.28251 0.28695 Eigenvalues --- 0.29593 0.30150 0.30301 0.33833 0.33926 Eigenvalues --- 0.34064 0.34095 0.34107 0.34231 0.34250 Eigenvalues --- 0.34307 0.34339 0.34344 0.34393 0.34461 Eigenvalues --- 0.34489 0.34560 0.34682 0.36277 0.37002 Eigenvalues --- 0.37575 0.38457 0.38942 0.39588 0.39884 Eigenvalues --- 0.39958 0.41244 0.41683 0.42650 0.43214 Eigenvalues --- 0.43942 0.44382 0.44742 0.47795 0.48402 Eigenvalues --- 0.48560 0.49014 0.49716 0.50136 0.50360 Eigenvalues --- 0.50625 0.50892 0.51343 0.51755 0.52535 Eigenvalues --- 0.53077 0.53342 0.53588 0.55031 0.55431 Eigenvalues --- 0.56035 0.56457 0.56556 0.57523 0.59427 Eigenvalues --- 0.60846 0.61118 0.61312 0.61704 0.62488 Eigenvalues --- 0.63655 0.65720 0.69014 0.71637 0.76714 Eigenvalues --- 0.76824 0.76858 0.78063 0.83323 0.90790 Eigenvalues --- 0.92585 0.94471 0.94643 0.96292 0.99150 Eigenvalues --- 0.99400 0.99603 1.00166 1.00824 1.01193 Eigenvalues --- 1.87945 5.41000 16.391391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.178489 Eigenvector: 1 R1 0.00569 R2 0.00027 R3 0.00756 R4 0.00730 R5 0.00238 R6 -0.00246 R7 0.00111 R8 -0.00708 R9 0.01080 R10 -0.00163 R11 -0.00803 R12 0.00226 R13 -0.00534 R14 -0.00150 R15 -0.00133 R16 -0.00195 R17 -0.00026 R18 0.00113 R19 -0.00037 R20 0.00457 R21 0.00807 R22 0.00840 R23 0.00902 R24 -0.00144 R25 0.00487 R26 0.01955 R27 -0.00061 R28 -0.00272 R29 -0.00176 R30 -0.00538 R31 0.00035 R32 0.00726 R33 0.00919 R34 -0.00327 R35 0.00882 R36 0.00057 R37 -0.00101 R38 -0.00152 R39 0.00030 R40 0.00326 R41 0.00417 R42 0.00490 R43 0.00425 R44 -0.00102 R45 0.01128 R46 -0.00250 R47 -0.01317 R48 0.00227 R49 0.00363 R50 0.01288 R51 -0.00482 R52 0.04301 R53 -0.01666 R54 0.00888 R55 0.00019 R56 -0.01359 R57 0.02560 R58 0.00250 R59 0.02378 R60 0.01403 R61 -0.00216 R62 0.00098 R63 0.02577 R64 -0.01521 R65 0.02033 R66 -0.01596 R67 0.00460 R68 0.00408 R69 0.00450 R70 0.00779 R71 -0.00321 R72 0.00443 R73 0.00792 R74 0.00730 R75 0.00338 R76 0.00650 R77 0.00296 R78 -0.00831 R79 -0.00272 R80 0.00922 R81 0.00057 R82 -0.01831 A1 0.00012 A2 0.00065 A3 -0.00031 A4 0.00847 A5 -0.01222 A6 0.00440 A7 -0.00621 A8 -0.00499 A9 0.01314 A10 0.00769 A11 0.00269 A12 -0.01039 A13 -0.00111 A14 0.01282 A15 -0.01195 A16 -0.00318 A17 -0.00323 A18 0.00651 A19 0.00362 A20 -0.00747 A21 0.00424 A22 -0.01650 A23 0.01230 A24 0.00409 A25 -0.00677 A26 0.00421 A27 0.00245 A28 -0.00702 A29 0.00630 A30 0.00089 A31 -0.00234 A32 0.00391 A33 0.00150 A34 0.00009 A35 0.00520 A36 -0.00792 A37 0.00489 A38 0.01225 A39 -0.00634 A40 -0.00057 A41 -0.02311 A42 0.01391 A43 -0.01126 A44 -0.01534 A45 0.04339 A46 0.01273 A47 0.00134 A48 -0.03466 A49 -0.02508 A50 -0.01847 A51 -0.00619 A52 0.01305 A53 0.03708 A54 -0.00132 A55 -0.00200 A56 0.00977 A57 0.00028 A58 0.02757 A59 -0.02956 A60 -0.00433 A61 -0.00207 A62 -0.01637 A63 0.00996 A64 -0.00034 A65 0.00523 A66 0.00475 A67 0.02662 A68 0.00876 A69 -0.00061 A70 -0.00963 A71 -0.00750 A72 -0.01729 A73 0.01219 A74 0.00851 A75 -0.03053 A76 -0.05593 A77 0.00656 A78 0.05832 A79 0.02146 A80 0.00553 A81 -0.00848 A82 0.01250 A83 -0.02272 A84 -0.00872 A85 -0.00107 A86 -0.00363 A87 -0.04532 A88 0.01047 A89 0.01539 A90 0.02076 A91 -0.00112 A92 -0.01154 A93 0.04756 A94 0.04383 A95 -0.01841 A96 -0.06070 A97 -0.00237 A98 0.00341 A99 0.00007 A100 -0.00304 A101 0.01256 A102 -0.00513 A103 -0.01075 A104 -0.00567 A105 0.01763 A106 0.00765 A107 0.00051 A108 0.01813 A109 -0.01346 A110 -0.01230 A111 -0.01328 A112 -0.00645 A113 -0.00496 A114 0.00201 A115 0.00779 A116 -0.00731 A117 0.03705 A118 -0.02155 A119 0.01636 A120 -0.04902 A121 0.00491 A122 0.07870 A123 -0.05025 A124 -0.06363 A125 -0.01846 A126 0.00614 A127 0.01237 A128 0.00968 A129 -0.00423 A130 -0.00728 A131 0.00909 A132 -0.01860 A133 -0.00683 A134 0.01819 A135 -0.03704 A136 0.03308 A137 -0.00238 A138 0.04679 A139 0.02395 A140 -0.00445 A141 0.03824 A142 -0.10738 D1 -0.02321 D2 0.03290 D3 0.02572 D4 -0.03020 D5 -0.02604 D6 0.04368 D7 0.04921 D8 0.03817 D9 -0.01860 D10 -0.02963 D11 -0.01701 D12 -0.00303 D13 0.02823 D14 0.04222 D15 0.02050 D16 0.03786 D17 -0.03657 D18 -0.01921 D19 -0.05278 D20 0.00180 D21 -0.00770 D22 -0.02475 D23 -0.01512 D24 0.00014 D25 -0.00099 D26 0.01426 D27 -0.00000 D28 -0.01648 D29 -0.04573 D30 0.00193 D31 -0.02827 D32 0.01939 D33 0.00086 D34 0.00949 D35 -0.00424 D36 0.00439 D37 -0.01383 D38 -0.01438 D39 -0.01308 D40 -0.00872 D41 -0.00928 D42 -0.00797 D43 0.00890 D44 0.01840 D45 0.00059 D46 0.01008 D47 -0.01749 D48 -0.02796 D49 0.00695 D50 -0.00353 D51 0.02299 D52 0.01608 D53 -0.00099 D54 -0.00790 D55 0.00229 D56 -0.00512 D57 0.01281 D58 0.00541 D59 0.00692 D60 0.00570 D61 0.00753 D62 -0.00425 D63 -0.00548 D64 -0.00365 D65 -0.03514 D66 0.04306 D67 -0.02789 D68 0.05031 D69 -0.01674 D70 0.00908 D71 -0.01755 D72 -0.00068 D73 0.02514 D74 -0.00149 D75 0.00530 D76 0.03112 D77 0.00449 D78 0.00030 D79 -0.02240 D80 -0.01314 D81 -0.01063 D82 -0.03333 D83 -0.02407 D84 0.01001 D85 -0.01268 D86 -0.00342 D87 0.04764 D88 0.03151 D89 0.02689 D90 -0.01690 D91 -0.04439 D92 -0.04116 D93 -0.03229 D94 -0.05978 D95 -0.05655 D96 -0.06532 D97 -0.09281 D98 -0.08958 D99 0.06046 D100 0.08415 D101 0.05273 D102 0.07272 D103 0.09641 D104 0.06498 D105 0.08097 D106 0.10465 D107 0.07323 D108 0.20182 D109 0.21989 D110 0.21232 D111 0.03955 D112 0.05931 D113 0.01340 D114 0.00907 D115 0.02883 D116 -0.01708 D117 0.05884 D118 0.07860 D119 0.03269 D120 0.01911 D121 0.03023 D122 -0.00753 D123 0.04849 D124 0.01699 D125 0.03746 D126 0.06714 D127 0.03563 D128 0.05610 D129 0.04493 D130 0.01342 D131 0.03389 D132 -0.05668 D133 -0.03159 D134 -0.04724 D135 -0.09471 D136 -0.09156 D137 -0.04920 D138 -0.07969 D139 -0.07654 D140 -0.03418 D141 -0.08925 D142 -0.08611 D143 -0.04375 D144 0.00437 D145 0.01009 D146 0.01555 D147 -0.12187 D148 -0.14176 D149 -0.10834 D150 -0.15568 D151 -0.17557 D152 -0.14215 D153 -0.12804 D154 -0.14793 D155 -0.11451 D156 -0.04331 D157 -0.01668 D158 -0.04248 D159 0.09941 D160 0.08500 D161 0.08371 D162 0.06931 D163 0.09875 D164 0.08434 D165 0.01039 D166 0.00733 D167 0.03883 D168 -0.07596 D169 -0.06918 D170 -0.03651 D171 -0.02973 D172 -0.06445 D173 -0.05767 D174 -0.01779 D175 -0.02589 D176 -0.02104 D177 0.09811 D178 0.11573 D179 0.07761 D180 0.10752 D181 0.12304 D182 0.12626 D183 -0.01130 D184 -0.01347 D185 -0.01722 D186 0.00446 D187 0.00432 D188 -0.00211 D189 0.05289 D190 0.03664 D191 0.00870 D192 0.09854 D193 0.06691 D194 0.16230 D195 -0.12279 D196 -0.14003 D197 -0.13553 D198 -0.06488 D199 -0.07579 D200 -0.06427 D201 -0.18202 D202 -0.21611 D203 -0.16901 D204 -0.07355 D205 -0.08702 D206 -0.06161 D207 0.03800 D208 0.07077 D209 0.00620 Cosine: 0.141 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95695 0.03900 -0.15221 0.15626 Cosine: 0.795 > 0.710 Length: 1.148 GDIIS step was calculated using 4 of the last 61 vectors. Iteration 1 RMS(Cart)= 0.07584341 RMS(Int)= 0.00095958 Iteration 2 RMS(Cart)= 0.00439676 RMS(Int)= 0.00006215 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00006213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05658 -0.00010 0.00004 -0.00010 -0.00006 2.05652 R2 2.04025 0.00009 -0.00013 -0.00040 -0.00053 2.03972 R3 2.05278 -0.00006 -0.00000 -0.00002 -0.00003 2.05275 R4 2.04490 0.00036 -0.00017 0.00121 0.00104 2.04593 R5 2.05105 -0.00016 0.00024 -0.00017 0.00007 2.05112 R6 2.08567 -0.00001 -0.00008 -0.00063 -0.00071 2.08496 R7 2.09172 0.00010 0.00022 0.00008 0.00030 2.09202 R8 2.07761 -0.00000 0.00014 0.00006 0.00020 2.07781 R9 2.07714 0.00033 0.00052 0.00055 0.00106 2.07820 R10 2.07003 0.00000 -0.00007 0.00044 0.00037 2.07040 R11 2.07535 0.00004 -0.00019 0.00043 0.00025 2.07560 R12 2.07050 -0.00019 -0.00015 -0.00001 -0.00016 2.07035 R13 2.07487 0.00013 -0.00042 0.00033 -0.00010 2.07477 R14 2.06864 -0.00001 -0.00019 -0.00029 -0.00048 2.06816 R15 2.06903 0.00024 0.00040 0.00053 0.00093 2.06996 R16 2.06654 -0.00022 0.00002 0.00106 0.00108 2.06762 R17 2.06771 0.00004 -0.00028 -0.00118 -0.00146 2.06626 R18 2.06427 0.00014 -0.00001 0.00021 0.00021 2.06448 R19 2.06574 -0.00012 -0.00007 -0.00128 -0.00135 2.06439 R20 1.91152 -0.00028 -0.00025 -0.00068 -0.00094 1.91059 R21 1.92456 -0.00018 0.00005 -0.00039 -0.00034 1.92422 R22 1.91057 0.00007 -0.00013 0.00105 0.00091 1.91148 R23 1.90747 0.00009 -0.00016 0.00086 0.00070 1.90817 R24 1.85126 0.00015 0.00011 0.00135 0.00146 1.85272 R25 1.84616 0.00038 -0.00009 -0.00070 -0.00080 1.84536 R26 1.86483 0.00038 0.00074 0.00275 0.00349 1.86832 R27 2.53224 -0.00012 -0.00018 0.00040 0.00022 2.53246 R28 2.53213 -0.00020 -0.00013 -0.00004 -0.00018 2.53195 R29 2.46595 0.00081 0.00023 -0.00107 -0.00086 2.46509 R30 2.62206 -0.00003 -0.00039 -0.00052 -0.00086 2.62120 R31 2.63538 -0.00001 -0.00005 0.00023 0.00015 2.63553 R32 2.66945 0.00043 0.00067 -0.00060 0.00007 2.66952 R33 2.62435 -0.00033 0.00001 -0.00142 -0.00149 2.62286 R34 2.52329 0.00001 0.00022 0.00060 0.00083 2.52412 R35 2.63167 0.00015 0.00015 -0.00026 -0.00006 2.63162 R36 2.54954 -0.00012 0.00026 -0.00036 -0.00011 2.54943 R37 2.56329 -0.00147 -0.00104 -0.00122 -0.00226 2.56103 R38 2.53002 -0.00053 0.00018 -0.00190 -0.00173 2.52830 R39 2.85731 -0.00030 0.00008 -0.00123 -0.00113 2.85618 R40 2.64628 0.00088 -0.00017 0.00499 0.00479 2.65108 R41 2.55653 -0.00033 0.00003 -0.00092 -0.00089 2.55564 R42 2.59766 0.00080 -0.00022 0.00197 0.00173 2.59939 R43 2.79982 0.00053 0.00072 0.00226 0.00299 2.80281 R44 2.87308 0.00014 -0.00002 0.00048 0.00048 2.87356 R45 2.60872 0.00081 -0.00095 0.00196 0.00101 2.60973 R46 2.32743 -0.00063 -0.00007 -0.00109 -0.00116 2.32627 R47 2.93480 0.00139 0.00011 -0.00474 -0.00465 2.93015 R48 2.91797 0.00020 0.00007 0.00489 0.00497 2.92294 R49 2.65667 0.00018 -0.00055 0.00260 0.00205 2.65873 R50 2.91866 -0.00025 -0.00156 -0.00214 -0.00368 2.91498 R51 2.90453 0.00071 -0.00020 -0.00308 -0.00329 2.90124 R52 2.65914 0.00055 -0.00025 0.00439 0.00414 2.66328 R53 2.90029 -0.00017 0.00028 0.00271 0.00298 2.90327 R54 2.70565 0.00068 0.00026 -0.00247 -0.00221 2.70343 R55 2.94080 -0.00001 -0.00057 0.00533 0.00477 2.94557 R56 2.66907 0.00117 0.00118 0.00260 0.00378 2.67286 R57 2.88571 -0.00065 -0.00082 -0.00757 -0.00838 2.87732 R58 2.71040 -0.00050 0.00017 0.00011 0.00030 2.71070 R59 2.86261 0.00032 0.00012 0.00431 0.00442 2.86703 R60 2.69678 -0.00027 0.00104 -0.00408 -0.00305 2.69373 R61 2.71836 0.00069 0.00022 -0.00205 -0.00183 2.71653 R62 2.69662 -0.00017 0.00070 0.00199 0.00270 2.69932 R63 2.74709 -0.00148 0.00097 -0.01299 -0.01202 2.73507 R64 2.70132 0.00125 -0.00161 0.00371 0.00208 2.70340 R65 2.72788 0.00192 0.00194 0.00060 0.00254 2.73042 R66 2.75242 0.00041 0.00031 -0.00023 0.00008 2.75250 R67 3.02824 -0.00027 0.00016 0.00191 0.00207 3.03032 R68 1.83736 -0.00019 0.00008 0.00044 0.00052 1.83788 R69 3.03344 0.00100 0.00129 0.00367 0.00495 3.03840 R70 1.83706 0.00016 0.00013 0.00033 0.00046 1.83752 R71 3.01681 -0.00018 0.00014 0.00086 0.00101 3.01781 R72 1.83612 -0.00013 0.00004 0.00023 0.00027 1.83639 R73 3.02612 0.00077 0.00027 0.00472 0.00499 3.03111 R74 1.83510 0.00056 0.00016 0.00038 0.00054 1.83564 R75 2.81170 0.00020 0.00002 -0.00091 -0.00090 2.81081 R76 2.80068 -0.00056 0.00019 -0.00146 -0.00127 2.79940 R77 2.78779 0.00050 -0.00004 0.00131 0.00127 2.78906 R78 3.02951 -0.00197 -0.00135 -0.00131 -0.00266 3.02686 R79 3.03041 0.00022 0.00009 -0.00470 -0.00460 3.02581 R80 3.00887 -0.00081 0.00024 0.00006 0.00030 3.00917 R81 3.06129 -0.00080 -0.00185 0.00973 0.00788 3.06917 R82 3.12466 -0.00043 0.00038 -0.00213 -0.00175 3.12292 A1 2.02009 0.00003 -0.00012 -0.00064 -0.00075 2.01934 A2 2.01310 -0.00008 0.00007 -0.00001 0.00006 2.01315 A3 2.24996 0.00006 0.00006 0.00065 0.00070 2.25065 A4 2.17327 -0.00043 -0.00038 -0.00162 -0.00210 2.17117 A5 2.12754 0.00022 0.00077 0.00194 0.00261 2.13014 A6 1.98233 0.00021 -0.00035 -0.00042 -0.00070 1.98163 A7 2.03180 -0.00013 -0.00016 0.00117 0.00098 2.03278 A8 1.93199 0.00002 -0.00046 -0.00028 -0.00078 1.93121 A9 2.31858 0.00010 0.00052 -0.00137 -0.00088 2.31770 A10 2.21585 -0.00011 0.00022 -0.00133 -0.00118 2.21467 A11 1.83774 0.00038 0.00021 -0.00036 -0.00008 1.83766 A12 2.22959 -0.00027 -0.00042 0.00170 0.00120 2.23079 A13 2.05947 0.00008 -0.00035 -0.00037 -0.00074 2.05873 A14 2.14347 0.00040 0.00057 -0.00091 -0.00035 2.14312 A15 2.08014 -0.00048 -0.00021 0.00136 0.00115 2.08129 A16 2.06569 -0.00002 -0.00024 0.00087 0.00062 2.06631 A17 2.06383 0.00016 0.00019 0.00138 0.00156 2.06539 A18 2.15345 -0.00014 0.00007 -0.00228 -0.00219 2.15125 A19 2.13786 0.00001 0.00026 -0.00390 -0.00362 2.13424 A20 2.00271 0.00001 -0.00014 0.00105 0.00092 2.00363 A21 2.14137 -0.00002 -0.00012 0.00293 0.00278 2.14415 A22 2.07876 0.00018 0.00019 0.00000 0.00019 2.07895 A23 2.03635 0.00016 -0.00016 0.00210 0.00195 2.03830 A24 2.16806 -0.00034 -0.00004 -0.00212 -0.00217 2.16589 A25 2.02694 -0.00018 -0.00011 0.00079 0.00065 2.02758 A26 2.12353 -0.00002 0.00008 0.00231 0.00242 2.12595 A27 2.13266 0.00020 0.00006 -0.00302 -0.00300 2.12965 A28 2.01692 0.00010 -0.00032 -0.00023 -0.00054 2.01637 A29 2.16054 -0.00030 -0.00003 -0.00076 -0.00079 2.15975 A30 2.10541 0.00019 0.00037 0.00093 0.00130 2.10671 A31 1.83026 0.00005 -0.00015 -0.00012 -0.00026 1.83000 A32 1.91782 -0.00018 0.00035 -0.00010 0.00023 1.91805 A33 1.93187 -0.00010 -0.00003 0.00113 0.00108 1.93295 A34 1.91689 -0.00007 0.00037 -0.00135 -0.00101 1.91589 A35 1.94219 -0.00021 -0.00009 -0.00091 -0.00101 1.94117 A36 1.92290 0.00048 -0.00042 0.00126 0.00090 1.92380 A37 1.93112 -0.00017 -0.00029 -0.00103 -0.00133 1.92979 A38 1.95594 -0.00011 -0.00045 -0.00030 -0.00076 1.95519 A39 1.94118 0.00001 0.00057 0.00025 0.00082 1.94200 A40 1.77448 -0.00047 -0.00088 -0.00045 -0.00131 1.77317 A41 1.96624 0.00043 0.00041 0.00293 0.00334 1.96958 A42 1.88877 0.00029 0.00053 -0.00146 -0.00093 1.88785 A43 1.89937 0.00019 -0.00084 -0.00279 -0.00363 1.89574 A44 1.91371 -0.00042 -0.00204 -0.00379 -0.00583 1.90788 A45 1.88266 0.00015 0.00098 -0.00208 -0.00110 1.88156 A46 1.75739 0.00040 -0.00053 0.00566 0.00515 1.76253 A47 1.99769 -0.00060 0.00022 0.00249 0.00267 2.00036 A48 2.00866 0.00028 0.00188 0.00045 0.00229 2.01095 A49 1.92142 -0.00012 -0.00068 -0.00633 -0.00700 1.91441 A50 1.93134 -0.00004 0.00167 -0.00239 -0.00074 1.93060 A51 1.89468 0.00007 0.00015 0.00233 0.00247 1.89715 A52 1.79752 -0.00002 -0.00026 0.00018 -0.00008 1.79744 A53 2.02336 -0.00000 -0.00091 0.00191 0.00099 2.02435 A54 1.89337 0.00010 0.00018 0.00413 0.00431 1.89768 A55 1.96547 0.00019 0.00070 -0.00413 -0.00346 1.96201 A56 1.93971 0.00029 0.00133 0.00417 0.00549 1.94520 A57 1.94929 -0.00028 -0.00008 -0.00260 -0.00267 1.94662 A58 1.79565 -0.00043 -0.00114 0.00164 0.00052 1.79617 A59 1.92930 0.00003 -0.00028 0.00373 0.00347 1.93278 A60 1.87681 0.00021 -0.00065 -0.00233 -0.00298 1.87383 A61 1.88843 0.00053 0.00095 -0.00357 -0.00261 1.88582 A62 1.92617 0.00043 0.00150 0.00363 0.00511 1.93128 A63 1.90586 -0.00018 -0.00057 0.00199 0.00138 1.90725 A64 1.98064 -0.00049 -0.00271 -0.00084 -0.00356 1.97708 A65 1.87474 0.00005 -0.00047 -0.00153 -0.00196 1.87278 A66 1.88638 -0.00037 0.00129 0.00033 0.00160 1.88798 A67 1.89358 -0.00017 0.00215 0.00477 0.00693 1.90051 A68 1.90934 -0.00009 0.00058 -0.00451 -0.00392 1.90541 A69 1.91952 -0.00006 -0.00165 0.00327 0.00161 1.92113 A70 1.97553 -0.00004 -0.00031 0.00079 0.00048 1.97601 A71 1.82129 0.00008 -0.00088 -0.00256 -0.00345 1.81784 A72 1.94241 0.00027 0.00002 -0.00129 -0.00128 1.94114 A73 1.92282 -0.00019 -0.00029 -0.00079 -0.00110 1.92172 A74 1.86844 -0.00002 -0.00060 0.00358 0.00298 1.87142 A75 1.94151 0.00024 -0.00129 -0.00092 -0.00222 1.93929 A76 2.02026 0.00080 0.00127 -0.00103 0.00023 2.02049 A77 1.81524 -0.00017 0.00026 -0.00157 -0.00128 1.81396 A78 1.89629 -0.00067 0.00059 0.00051 0.00110 1.89738 A79 1.88944 -0.00033 0.00074 -0.00654 -0.00583 1.88360 A80 1.85490 0.00089 0.00174 0.00969 0.01142 1.86632 A81 1.92481 0.00001 -0.00133 -0.00054 -0.00188 1.92293 A82 2.02854 -0.00046 -0.00243 0.00397 0.00152 2.03006 A83 1.86118 0.00063 -0.00015 -0.00123 -0.00140 1.85978 A84 1.90463 -0.00074 0.00139 -0.00557 -0.00413 1.90050 A85 1.89976 0.00023 0.00116 0.00361 0.00476 1.90452 A86 1.92039 0.00117 0.00153 -0.00074 0.00081 1.92119 A87 1.84186 0.00033 0.00063 0.00818 0.00881 1.85068 A88 1.95339 -0.00137 -0.00001 0.00099 0.00095 1.95434 A89 1.90258 -0.00033 -0.00134 -0.00220 -0.00356 1.89902 A90 1.94212 0.00007 -0.00192 -0.00922 -0.01115 1.93097 A91 1.91250 -0.00003 -0.00031 0.00518 0.00487 1.91737 A92 1.93117 0.00082 -0.00122 -0.00536 -0.00657 1.92460 A93 1.85331 0.00007 -0.00151 0.00342 0.00190 1.85521 A94 1.91504 -0.00110 0.00044 0.00189 0.00234 1.91738 A95 1.90896 0.00025 0.00042 -0.00142 -0.00100 1.90796 A96 1.94185 0.00004 0.00210 -0.00355 -0.00146 1.94039 A97 1.93680 0.00015 -0.00013 -0.00016 -0.00028 1.93652 A98 2.07164 -0.00005 0.00026 -0.00037 -0.00013 2.07151 A99 1.82868 -0.00019 0.00048 0.00086 0.00134 1.83002 A100 1.84353 -0.00041 0.00015 0.00019 0.00020 1.84373 A101 2.20760 0.00100 0.00461 0.00689 0.01120 2.21880 A102 2.17508 -0.00056 -0.00196 0.00319 0.00080 2.17588 A103 2.05574 0.00005 -0.00004 -0.00164 -0.00158 2.05416 A104 2.12202 -0.00131 0.00276 -0.01974 -0.01689 2.10513 A105 2.09149 0.00127 -0.00210 0.02292 0.02104 2.11254 A106 2.04047 0.00044 0.00320 0.00574 0.00858 2.04905 A107 2.02264 -0.00041 0.00077 0.00392 0.00437 2.02701 A108 2.06837 0.00019 0.00341 0.00727 0.01037 2.07874 A109 2.03385 -0.00005 0.00264 -0.00752 -0.00465 2.02920 A110 2.00776 0.00015 0.00280 -0.00569 -0.00270 2.00506 A111 2.10973 -0.00003 0.00238 -0.01018 -0.00761 2.10211 A112 1.94183 -0.00008 -0.00028 -0.00003 -0.00031 1.94152 A113 1.95209 0.00005 -0.00122 -0.00479 -0.00601 1.94609 A114 2.00080 0.00012 -0.00018 -0.00307 -0.00325 1.99755 A115 1.91083 0.00027 -0.00113 -0.00910 -0.01023 1.90060 A116 1.93857 0.00051 0.00059 0.00031 0.00098 1.93955 A117 1.91157 -0.00074 0.00037 -0.00300 -0.00270 1.90887 A118 1.85243 0.00117 -0.00029 0.00345 0.00316 1.85559 A119 1.90304 0.00118 0.00008 0.00254 0.00262 1.90566 A120 1.91890 0.00023 0.00042 -0.00308 -0.00266 1.91624 A121 2.13389 0.00015 -0.00003 0.00416 0.00413 2.13803 A122 2.11524 -0.00529 -0.00408 -0.00419 -0.00827 2.10697 A123 2.11540 -0.00421 -0.00024 0.00248 0.00225 2.11765 A124 2.22235 -0.00139 0.00235 -0.01810 -0.01575 2.20660 A125 1.81108 -0.00003 -0.00014 -0.00206 -0.00220 1.80888 A126 2.01138 -0.00007 -0.00022 0.00105 0.00082 2.01220 A127 1.77641 0.00037 0.00055 0.00195 0.00250 1.77891 A128 2.02134 -0.00011 -0.00011 -0.00107 -0.00118 2.02015 A129 1.78033 -0.00025 0.00034 0.00066 0.00101 1.78133 A130 2.02830 0.00012 -0.00029 -0.00041 -0.00070 2.02760 A131 1.96514 0.00052 -0.00110 0.00468 0.00360 1.96873 A132 1.89900 -0.00086 -0.00011 -0.01739 -0.01749 1.88151 A133 1.77000 -0.00032 0.00125 0.00491 0.00620 1.77620 A134 2.03108 -0.00122 0.00001 0.00819 0.00820 2.03928 A135 2.01757 -0.00151 -0.00044 -0.00848 -0.00894 2.00863 A136 1.75296 0.00372 0.00071 0.00697 0.00771 1.76067 A137 2.04825 -0.00022 0.00114 -0.00443 -0.00329 2.04496 A138 1.75467 0.00217 -0.00229 0.00932 0.00704 1.76172 A139 1.73547 -0.00032 0.00001 -0.00620 -0.00619 1.72928 A140 2.07215 -0.00035 0.00030 -0.00460 -0.00430 2.06786 A141 1.98516 0.00120 -0.00065 0.00311 0.00245 1.98761 A142 1.82138 -0.00266 0.00139 0.00350 0.00490 1.82628 D1 3.13064 -0.00001 -0.00122 -0.00219 -0.00341 3.12723 D2 -0.02154 -0.00010 -0.00094 -0.00204 -0.00298 -0.02452 D3 3.14132 0.00001 0.00168 0.00639 0.00806 -3.13380 D4 0.01028 0.00010 0.00140 0.00624 0.00764 0.01792 D5 -3.10234 0.00003 0.00168 0.00820 0.00981 -3.09253 D6 0.02871 -0.00020 -0.00105 -0.00186 -0.00290 0.02581 D7 3.09944 -0.00014 -0.00178 -0.01130 -0.01306 3.08638 D8 0.30405 -0.00006 -0.00906 -0.04164 -0.05078 0.25326 D9 -0.03192 0.00009 0.00086 -0.00151 -0.00066 -0.03258 D10 -2.82732 0.00017 -0.00641 -0.03185 -0.03838 -2.86570 D11 0.03303 0.00007 0.00374 0.01515 0.01887 0.05190 D12 -3.10800 -0.00001 0.00184 0.00564 0.00749 -3.10050 D13 3.13685 -0.00012 0.00156 0.00396 0.00547 -3.14087 D14 -0.00418 -0.00020 -0.00034 -0.00555 -0.00591 -0.01009 D15 -0.04273 -0.00007 -0.00298 -0.00966 -0.01264 -0.05537 D16 3.11480 -0.00022 -0.00244 -0.01552 -0.01795 3.09685 D17 -3.13611 0.00018 -0.00016 0.00457 0.00444 -3.13168 D18 0.02142 0.00003 0.00038 -0.00128 -0.00088 0.02054 D19 -0.01455 0.00026 0.00084 0.00462 0.00547 -0.00908 D20 3.08089 0.00002 -0.00185 -0.00897 -0.01082 3.07007 D21 -0.00194 0.00000 -0.00179 -0.00919 -0.01095 -0.01290 D22 3.13896 0.00010 0.00053 0.00240 0.00294 -3.14128 D23 0.02018 0.00008 -0.00026 0.00417 0.00393 0.02411 D24 2.82385 0.00039 0.00853 0.03475 0.04311 2.86695 D25 -3.12085 -0.00001 -0.00219 -0.00544 -0.00759 -3.12844 D26 -0.31718 0.00031 0.00660 0.02514 0.03159 -0.28559 D27 0.02420 -0.00000 0.00076 0.00036 0.00112 0.02531 D28 -3.13274 0.00015 0.00024 0.00597 0.00623 -3.12651 D29 -2.91937 -0.00056 -0.01421 -0.02210 -0.03639 -2.95576 D30 -0.35841 -0.00005 -0.00046 0.00894 0.00857 -0.34984 D31 0.23834 -0.00071 -0.01367 -0.02800 -0.04175 0.19659 D32 2.79931 -0.00021 0.00008 0.00304 0.00320 2.80251 D33 0.01434 0.00009 -0.00005 0.00619 0.00607 0.02041 D34 3.09954 0.00010 -0.00021 0.00817 0.00796 3.10750 D35 -3.10436 0.00014 -0.00085 0.00764 0.00666 -3.09769 D36 -0.01916 0.00014 -0.00100 0.00962 0.00856 -0.01060 D37 -0.93602 0.00004 0.00374 -0.00788 -0.00416 -0.94018 D38 1.06871 -0.00003 0.00397 -0.00884 -0.00491 1.06380 D39 -3.06909 -0.00003 0.00382 -0.01006 -0.00626 -3.07534 D40 2.18270 -0.00001 0.00453 -0.00933 -0.00476 2.17793 D41 -2.09576 -0.00008 0.00476 -0.01029 -0.00551 -2.10128 D42 0.04963 -0.00008 0.00461 -0.01151 -0.00686 0.04277 D43 3.07056 -0.00004 -0.00311 -0.00031 -0.00332 3.06724 D44 -0.24997 0.00019 0.00431 0.01194 0.01593 -0.23404 D45 -0.01866 -0.00004 -0.00298 -0.00199 -0.00494 -0.02360 D46 2.94400 0.00018 0.00444 0.01026 0.01431 2.95831 D47 0.02271 -0.00018 -0.00203 -0.01161 -0.01375 0.00896 D48 -3.13028 -0.00010 0.00063 -0.00451 -0.00400 -3.13428 D49 -3.11306 0.00007 -0.00123 -0.00797 -0.00925 -3.12230 D50 0.01714 0.00016 0.00142 -0.00086 0.00051 0.01764 D51 -3.11642 0.00013 0.00353 0.00115 0.00477 -3.11165 D52 0.20086 0.00019 -0.00382 -0.00638 -0.01052 0.19034 D53 0.01948 -0.00011 0.00276 -0.00243 0.00035 0.01983 D54 -2.94642 -0.00006 -0.00459 -0.00995 -0.01494 -2.96137 D55 3.11684 0.00030 0.00970 0.00968 0.01935 3.13619 D56 0.00246 0.00033 0.00855 0.01222 0.02074 0.02320 D57 -0.01329 0.00022 0.00701 0.00249 0.00953 -0.00376 D58 -3.12767 0.00025 0.00586 0.00504 0.01093 -3.11674 D59 -2.17292 -0.00010 -0.00491 0.00558 0.00069 -2.17223 D60 2.08233 0.00003 -0.00465 0.00558 0.00097 2.08329 D61 -0.04818 -0.00007 -0.00477 0.00705 0.00231 -0.04587 D62 0.95658 -0.00002 -0.00208 0.01315 0.01104 0.96762 D63 -1.07136 0.00011 -0.00182 0.01315 0.01131 -1.06004 D64 3.08132 0.00001 -0.00193 0.01462 0.01266 3.09398 D65 2.95934 0.00008 0.00514 -0.01619 -0.01110 2.94824 D66 0.36544 -0.00004 -0.01274 0.03042 0.01774 0.38318 D67 -0.20854 0.00004 0.00624 -0.01868 -0.01248 -0.22102 D68 -2.80244 -0.00009 -0.01163 0.02794 0.01636 -2.78608 D69 -0.57551 0.00015 -0.00197 -0.00991 -0.01189 -0.58739 D70 -2.63545 0.00025 -0.00346 -0.00436 -0.00782 -2.64327 D71 1.58320 0.00014 -0.00304 -0.01055 -0.01359 1.56961 D72 1.50483 -0.00031 -0.00311 -0.01097 -0.01407 1.49076 D73 -0.55511 -0.00021 -0.00459 -0.00541 -0.01000 -0.56512 D74 -2.61965 -0.00032 -0.00417 -0.01160 -0.01577 -2.63542 D75 -2.76067 -0.00006 -0.00281 -0.01166 -0.01446 -2.77513 D76 1.46258 0.00005 -0.00429 -0.00610 -0.01039 1.45218 D77 -0.60196 -0.00007 -0.00387 -0.01230 -0.01616 -0.61812 D78 -1.85717 -0.00013 0.00720 0.00340 0.01060 -1.84658 D79 0.28662 0.00048 0.00797 0.00489 0.01286 0.29948 D80 2.37057 -0.00024 0.00763 0.00376 0.01139 2.38195 D81 2.36341 0.00038 0.00824 0.00500 0.01324 2.37665 D82 -1.77597 0.00100 0.00901 0.00648 0.01550 -1.76047 D83 0.30797 0.00028 0.00867 0.00535 0.01403 0.32200 D84 0.28957 0.00001 0.00799 0.00250 0.01048 0.30006 D85 2.43337 0.00062 0.00875 0.00399 0.01275 2.44612 D86 -1.76587 -0.00010 0.00841 0.00286 0.01128 -1.75460 D87 -0.79773 -0.00041 -0.00253 -0.01028 -0.01281 -0.81054 D88 1.38195 -0.00030 -0.00216 -0.00921 -0.01138 1.37057 D89 -2.95341 -0.00048 -0.00269 -0.00907 -0.01176 -2.96517 D90 0.64150 0.00016 0.00976 -0.01652 -0.00676 0.63474 D91 -1.44826 -0.00002 0.00853 -0.02043 -0.01190 -1.46016 D92 2.83539 -0.00005 0.00998 -0.02018 -0.01021 2.82517 D93 2.65223 -0.00005 0.00694 -0.01916 -0.01224 2.63999 D94 0.56246 -0.00023 0.00571 -0.02307 -0.01737 0.54509 D95 -1.43708 -0.00026 0.00715 -0.02283 -0.01569 -1.45276 D96 -1.46588 0.00024 0.00898 -0.01346 -0.00447 -1.47035 D97 2.72754 0.00006 0.00775 -0.01737 -0.00961 2.71793 D98 0.72800 0.00003 0.00920 -0.01712 -0.00792 0.72008 D99 -2.93483 -0.00021 -0.00494 0.00110 -0.00385 -2.93868 D100 -0.81219 -0.00046 -0.00285 -0.00074 -0.00359 -0.81578 D101 1.30238 -0.00010 -0.00358 -0.00356 -0.00714 1.29525 D102 1.34841 -0.00045 -0.00301 0.00294 -0.00006 1.34836 D103 -2.81213 -0.00071 -0.00092 0.00110 0.00020 -2.81193 D104 -0.69756 -0.00034 -0.00165 -0.00172 -0.00334 -0.70090 D105 -0.80911 -0.00013 -0.00390 -0.00425 -0.00816 -0.81727 D106 1.31353 -0.00039 -0.00181 -0.00608 -0.00790 1.30563 D107 -2.85508 -0.00003 -0.00254 -0.00890 -0.01145 -2.86652 D108 2.36823 -0.00056 -0.00464 0.00340 -0.00124 2.36699 D109 -1.79835 -0.00061 -0.00486 -0.00006 -0.00494 -1.80329 D110 0.22580 -0.00033 -0.00403 0.00961 0.00560 0.23140 D111 2.76852 0.00007 0.00059 0.01437 0.01496 2.78348 D112 0.64611 -0.00034 0.00070 0.01100 0.01170 0.65781 D113 -1.43247 0.00016 -0.00093 0.01202 0.01110 -1.42137 D114 -1.46170 -0.00009 0.00042 0.00602 0.00644 -1.45526 D115 2.69907 -0.00051 0.00054 0.00265 0.00319 2.70225 D116 0.62049 -0.00000 -0.00110 0.00367 0.00258 0.62308 D117 0.69178 -0.00005 -0.00068 0.01039 0.00971 0.70149 D118 -1.43063 -0.00047 -0.00057 0.00702 0.00645 -1.42418 D119 2.77398 0.00004 -0.00220 0.00804 0.00585 2.77983 D120 1.21218 -0.00026 -0.00083 0.01552 0.01468 1.22686 D121 -0.96038 -0.00015 0.00063 0.02064 0.02128 -0.93910 D122 -2.97131 -0.00020 0.00136 0.01641 0.01778 -2.95354 D123 1.85058 0.00007 -0.00720 0.04704 0.03982 1.89040 D124 -0.23407 -0.00054 -0.00836 0.03680 0.02843 -0.20564 D125 -2.36165 0.00025 -0.00847 0.04234 0.03385 -2.32779 D126 -2.32510 0.00019 -0.00640 0.04519 0.03877 -2.28633 D127 1.87343 -0.00042 -0.00756 0.03495 0.02738 1.90081 D128 -0.25414 0.00036 -0.00767 0.04049 0.03281 -0.22134 D129 -0.28784 0.00010 -0.00749 0.04920 0.04169 -0.24615 D130 -2.37249 -0.00050 -0.00866 0.03897 0.03031 -2.34218 D131 1.78312 0.00028 -0.00877 0.04450 0.03573 1.81885 D132 1.48940 -0.00029 -0.01081 -0.02281 -0.03362 1.45578 D133 -0.71356 -0.00035 -0.01145 -0.01827 -0.02971 -0.74328 D134 -2.66130 0.00003 -0.00964 -0.02079 -0.03044 -2.69174 D135 0.86114 0.00030 -0.00081 0.02044 0.01962 0.88076 D136 2.97571 0.00048 0.00171 0.02517 0.02687 3.00258 D137 -1.17396 -0.00087 -0.00136 0.01638 0.01501 -1.15895 D138 -1.26172 -0.00036 -0.00125 0.02297 0.02174 -1.23998 D139 0.85285 -0.00018 0.00127 0.02771 0.02899 0.88184 D140 2.98637 -0.00153 -0.00180 0.01892 0.01713 3.00350 D141 2.94419 0.00012 0.00011 0.02518 0.02529 2.96948 D142 -1.22443 0.00030 0.00263 0.02992 0.03255 -1.19188 D143 0.90909 -0.00105 -0.00044 0.02113 0.02068 0.92978 D144 -1.96158 -0.00092 -0.01064 0.00097 -0.00968 -1.97127 D145 0.08249 -0.00035 -0.01009 -0.00305 -0.01312 0.06938 D146 2.22576 -0.00112 -0.01286 -0.00477 -0.01762 2.20814 D147 -2.80018 -0.00014 -0.00526 0.06733 0.06206 -2.73812 D148 1.37060 0.00008 -0.00438 0.06309 0.05870 1.42930 D149 -0.74431 0.00049 -0.00658 0.06593 0.05934 -0.68497 D150 1.36924 0.00017 -0.00824 0.06393 0.05569 1.42492 D151 -0.74316 0.00039 -0.00737 0.05969 0.05232 -0.69084 D152 -2.85807 0.00080 -0.00957 0.06253 0.05296 -2.80511 D153 -0.67548 -0.00010 -0.00694 0.06755 0.06062 -0.61486 D154 -2.78788 0.00013 -0.00606 0.06331 0.05725 -2.73062 D155 1.38040 0.00053 -0.00826 0.06615 0.05789 1.43829 D156 -1.45819 0.00031 -0.00470 0.02137 0.01667 -1.44152 D157 0.56979 0.00013 -0.00342 0.02706 0.02364 0.59342 D158 2.70622 0.00028 -0.00433 0.02570 0.02138 2.72759 D159 -3.08790 -0.00028 0.01258 0.04708 0.05972 -3.02819 D160 0.46205 -0.00030 0.00323 0.01162 0.01479 0.47684 D161 -0.93666 0.00001 0.01258 0.04813 0.06077 -0.87589 D162 2.61329 -0.00001 0.00324 0.01267 0.01584 2.62914 D163 1.09687 -0.00018 0.01413 0.04586 0.06006 1.15693 D164 -1.63636 -0.00020 0.00479 0.01039 0.01513 -1.62123 D165 1.62419 -0.00013 0.00615 -0.00192 0.00424 1.62843 D166 -0.44522 0.00007 0.00700 0.00038 0.00737 -0.43785 D167 -2.60653 -0.00042 0.00503 0.00223 0.00726 -2.59928 D168 2.96439 0.00018 -0.03898 0.04595 0.00696 2.97134 D169 -0.35974 0.00028 -0.03140 0.05586 0.02442 -0.33532 D170 -1.21553 0.00013 -0.03834 0.04729 0.00899 -1.20654 D171 1.74353 0.00023 -0.03075 0.05720 0.02645 1.76998 D172 0.88892 0.00006 -0.03915 0.04411 0.00499 0.89392 D173 -2.43520 0.00016 -0.03156 0.05402 0.02245 -2.41275 D174 1.85353 -0.00044 0.00690 -0.05134 -0.04447 1.80907 D175 -0.19416 -0.00041 0.00683 -0.04259 -0.03576 -0.22992 D176 -2.39828 0.00021 0.00906 -0.04319 -0.03415 -2.43243 D177 2.62536 0.00005 -0.00356 -0.02842 -0.03196 2.59340 D178 0.58736 -0.00023 -0.00459 -0.03586 -0.04043 0.54694 D179 -1.57528 0.00169 -0.00237 -0.02933 -0.03174 -1.60702 D180 -2.15976 -0.00120 -0.00945 0.03218 0.02272 -2.13703 D181 -0.09745 -0.00107 -0.01045 0.03945 0.02901 -0.06844 D182 2.02101 -0.00226 -0.00823 0.03857 0.03033 2.05134 D183 2.72204 0.00010 -0.00120 0.02508 0.02388 2.74592 D184 0.49368 0.00032 -0.00080 0.02738 0.02659 0.52026 D185 -1.71710 -0.00006 -0.00070 0.02581 0.02511 -1.69200 D186 -1.59054 0.00020 -0.00212 0.00361 0.00149 -1.58905 D187 0.63162 0.00001 -0.00260 0.00261 0.00001 0.63163 D188 2.85157 -0.00010 -0.00278 0.00191 -0.00087 2.85070 D189 2.85498 -0.00059 0.00894 -0.01109 -0.00215 2.85284 D190 0.57665 0.00136 0.00989 -0.01131 -0.00144 0.57521 D191 -1.26130 -0.00234 0.00864 -0.01571 -0.00705 -1.26834 D192 -0.17337 0.00004 -0.00447 0.05417 0.04969 -0.12368 D193 -2.44733 -0.00117 -0.00372 0.05545 0.05172 -2.39561 D194 1.97440 0.00119 -0.00467 0.05118 0.04654 2.02093 D195 -3.08170 0.00023 0.00435 -0.01376 -0.00941 -3.09111 D196 -1.21366 0.00023 0.00445 -0.01520 -0.01075 -1.22441 D197 1.00178 -0.00003 0.00439 -0.01632 -0.01193 0.98985 D198 1.79411 0.00049 -0.00744 0.09347 0.08605 1.88016 D199 -0.44779 0.00156 -0.00583 0.09591 0.09011 -0.35768 D200 -2.63939 0.00141 -0.00581 0.09666 0.09080 -2.54859 D201 2.86317 0.00002 0.01351 -0.09619 -0.08267 2.78050 D202 0.60447 -0.00132 0.01378 -0.09514 -0.08137 0.52310 D203 -1.62769 -0.00032 0.01320 -0.09906 -0.08586 -1.71355 D204 -2.52719 -0.00050 -0.00226 0.01836 0.01612 -2.51108 D205 -0.39623 -0.00090 -0.00298 0.02295 0.01998 -0.37625 D206 1.80450 -0.00059 -0.00271 0.03336 0.03063 1.83513 D207 -2.99279 -0.00176 0.00742 -0.03173 -0.02431 -3.01710 D208 -0.80083 -0.00162 0.00847 -0.03956 -0.03110 -0.83193 D209 1.48356 -0.00335 0.00951 -0.04053 -0.03100 1.45255 Item Value Threshold Converged? Maximum Force 0.005286 0.002500 NO RMS Force 0.000674 0.001667 YES Maximum Displacement 0.369090 0.010000 NO RMS Displacement 0.074347 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.197665 -4.431560 -4.020149 2 1 0 -1.703834 -0.677474 1.187443 3 1 0 7.376881 0.874042 3.199861 4 1 0 5.272772 1.274240 2.045552 5 1 0 6.101156 -1.638136 -0.855421 6 1 0 9.100356 -0.294412 1.697467 7 1 0 8.289475 -1.509305 2.664674 8 1 0 -5.593655 1.316765 0.998259 9 1 0 2.892382 0.850273 2.422535 10 1 0 -3.929007 -0.345152 1.373067 11 1 0 3.507054 -1.364895 1.732910 12 1 0 -4.972257 1.689822 -1.733070 13 1 0 1.823756 1.282831 -0.409731 14 1 0 -4.424028 -1.508137 -1.413776 15 1 0 4.172902 -0.556282 -0.909447 16 1 0 -4.284624 3.356603 -0.079486 17 1 0 -3.159277 2.218939 0.705228 18 1 0 3.218560 3.344124 1.315580 19 1 0 1.476280 3.007993 1.537282 20 1 0 1.896737 -4.338640 -2.259185 21 1 0 1.886360 -3.223461 -0.931434 22 1 0 10.109508 -3.558929 0.041720 23 1 0 9.823629 -2.559264 1.407616 24 1 0 -7.233743 0.116419 0.099765 25 1 0 0.412789 0.634749 1.238000 26 1 0 1.330547 -1.522404 0.483232 27 6 0 -1.788556 -3.928270 -3.146280 28 6 0 -1.575260 -1.388296 0.385414 29 6 0 -0.731460 -2.775937 -0.999766 30 6 0 -2.041440 -2.567265 -1.430454 31 6 0 0.070092 -3.615056 -1.805355 32 6 0 7.122190 0.270993 2.333003 33 6 0 5.955842 0.500348 1.718958 34 6 0 6.416487 -1.129666 0.050189 35 6 0 7.618242 -1.433453 0.590977 36 6 0 8.420797 -2.452129 -0.128771 37 6 0 8.116583 -0.765680 1.862995 38 6 0 -5.390815 0.681061 0.124362 39 6 0 2.346798 0.503703 1.532789 40 6 0 -4.603364 -0.586995 0.544147 41 6 0 3.081281 -0.721656 0.951017 42 6 0 -4.403136 1.348199 -0.861467 43 6 0 2.529339 1.520593 0.397150 44 6 0 -3.803168 -0.931169 -0.721389 45 6 0 4.196548 -0.075502 0.074493 46 6 0 -3.623033 2.500816 -0.243999 47 6 0 2.315160 2.955967 0.839447 48 7 0 -2.633949 -3.119735 -2.492442 49 7 0 -0.503149 -4.196154 -2.879504 50 7 0 -0.467284 -2.032344 0.142036 51 7 0 -2.592838 -1.677879 -0.511616 52 7 0 5.551372 -0.194773 0.569475 53 7 0 1.374524 -3.864181 -1.535043 54 7 0 9.648204 -2.747330 0.431155 55 8 0 -7.033870 -3.172284 2.095578 56 8 0 -5.682768 -1.467656 3.376797 57 8 0 -0.900009 1.418809 -2.345001 58 8 0 1.076465 5.768683 -1.461186 59 8 0 8.059851 -2.993930 -1.173546 60 8 0 -7.610378 -0.641725 1.802807 61 8 0 -0.719156 1.703330 0.197560 62 8 0 -0.053439 4.991953 0.782237 63 8 0 -3.465941 0.342913 -1.272179 64 8 0 3.867918 1.311587 -0.046088 65 8 0 -6.574385 0.382489 -0.575272 66 8 0 1.011526 0.261614 1.913193 67 8 0 2.232528 -1.449746 0.084950 68 8 0 -5.392785 -1.722145 0.911369 69 8 0 -2.593145 2.960334 -1.147235 70 8 0 2.048680 3.823424 -0.299882 71 8 0 -0.230373 3.663332 -1.473344 72 15 0 -6.538881 -1.648519 2.027893 73 15 0 -1.111027 2.359156 -1.071621 74 15 0 0.664793 4.597621 -0.445341 75 1 0 -7.826601 -3.309842 1.549195 76 1 0 -6.236328 -1.149901 4.110358 77 1 0 -1.371612 1.710524 -3.143022 78 1 0 0.679529 6.601900 -1.158246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0786892 0.0304953 0.0254109 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7631.5303002899 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64166414 A.U. after 12 cycles Convg = 0.6986D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009860276 RMS 0.001252258 Step number 62 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.38D-01 RLast= 3.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.18034 0.00145 0.00254 0.00306 0.00391 Eigenvalues --- 0.00647 0.00708 0.00753 0.00986 0.01255 Eigenvalues --- 0.01276 0.01322 0.01526 0.01742 0.01846 Eigenvalues --- 0.01956 0.02021 0.02063 0.02183 0.02227 Eigenvalues --- 0.02259 0.02301 0.02327 0.02394 0.02415 Eigenvalues --- 0.02515 0.02559 0.02580 0.02622 0.02726 Eigenvalues --- 0.02839 0.02939 0.03005 0.03110 0.03187 Eigenvalues --- 0.03477 0.03544 0.03624 0.03891 0.04004 Eigenvalues --- 0.04161 0.04216 0.04433 0.04511 0.04743 Eigenvalues --- 0.04848 0.05006 0.05021 0.05051 0.05094 Eigenvalues --- 0.05123 0.05160 0.05240 0.05436 0.05496 Eigenvalues --- 0.05593 0.05632 0.05706 0.05735 0.05763 Eigenvalues --- 0.05970 0.06008 0.06066 0.06242 0.06384 Eigenvalues --- 0.06563 0.06887 0.07067 0.07118 0.07597 Eigenvalues --- 0.07843 0.08036 0.08472 0.08504 0.08779 Eigenvalues --- 0.09968 0.10165 0.10695 0.11118 0.11465 Eigenvalues --- 0.12015 0.12102 0.12789 0.13648 0.13819 Eigenvalues --- 0.14268 0.14401 0.14546 0.14802 0.15275 Eigenvalues --- 0.15347 0.15489 0.15670 0.15920 0.15961 Eigenvalues --- 0.15964 0.15991 0.15998 0.16000 0.16003 Eigenvalues --- 0.16013 0.16034 0.16080 0.16198 0.16336 Eigenvalues --- 0.16628 0.16704 0.16970 0.17318 0.18344 Eigenvalues --- 0.18838 0.19190 0.19411 0.19627 0.19834 Eigenvalues --- 0.20372 0.20640 0.20778 0.20962 0.21511 Eigenvalues --- 0.21893 0.21973 0.22396 0.23142 0.23349 Eigenvalues --- 0.23420 0.23543 0.23608 0.24116 0.24359 Eigenvalues --- 0.24778 0.24913 0.24965 0.25010 0.25062 Eigenvalues --- 0.25204 0.25522 0.25626 0.25914 0.26632 Eigenvalues --- 0.26976 0.27641 0.28027 0.28383 0.28590 Eigenvalues --- 0.29600 0.30027 0.30916 0.33834 0.33927 Eigenvalues --- 0.34083 0.34096 0.34108 0.34226 0.34251 Eigenvalues --- 0.34304 0.34336 0.34346 0.34389 0.34463 Eigenvalues --- 0.34489 0.34560 0.34683 0.36362 0.37019 Eigenvalues --- 0.37489 0.38457 0.39038 0.39595 0.39861 Eigenvalues --- 0.40084 0.41201 0.41682 0.42672 0.43208 Eigenvalues --- 0.44039 0.44385 0.44890 0.47935 0.48410 Eigenvalues --- 0.48588 0.49046 0.49710 0.50136 0.50374 Eigenvalues --- 0.50654 0.50897 0.51362 0.51777 0.52530 Eigenvalues --- 0.53083 0.53345 0.53682 0.54913 0.55436 Eigenvalues --- 0.56089 0.56551 0.56633 0.57521 0.59171 Eigenvalues --- 0.60827 0.61103 0.61202 0.61712 0.62910 Eigenvalues --- 0.63435 0.65549 0.69953 0.71720 0.76685 Eigenvalues --- 0.76814 0.76857 0.78074 0.83394 0.90951 Eigenvalues --- 0.92659 0.94336 0.94631 0.96269 0.99160 Eigenvalues --- 0.99345 0.99614 1.00133 1.00794 1.01194 Eigenvalues --- 1.88121 5.39224 17.148741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.180344 Eigenvector: 1 R1 -0.00553 R2 -0.00021 R3 -0.00752 R4 -0.00832 R5 -0.00211 R6 0.00264 R7 -0.00141 R8 0.00708 R9 -0.01179 R10 0.00158 R11 0.00796 R12 -0.00183 R13 0.00523 R14 0.00164 R15 0.00068 R16 0.00215 R17 0.00043 R18 -0.00146 R19 0.00092 R20 -0.00400 R21 -0.00808 R22 -0.00873 R23 -0.00930 R24 0.00082 R25 -0.00543 R26 -0.02144 R27 0.00070 R28 0.00310 R29 0.00129 R30 0.00601 R31 -0.00021 R32 -0.00814 R33 -0.00810 R34 0.00310 R35 -0.00949 R36 -0.00049 R37 0.00349 R38 0.00291 R39 0.00081 R40 -0.00572 R41 -0.00346 R42 -0.00702 R43 -0.00602 R44 0.00054 R45 -0.01253 R46 0.00356 R47 0.01178 R48 -0.00461 R49 -0.00417 R50 -0.01296 R51 0.00355 R52 -0.04509 R53 0.01704 R54 -0.00974 R55 -0.00031 R56 0.01049 R57 -0.02333 R58 -0.00165 R59 -0.02539 R60 -0.01265 R61 0.00156 R62 -0.00219 R63 -0.02034 R64 0.01299 R65 -0.02501 R66 0.01497 R67 -0.00488 R68 -0.00402 R69 -0.00675 R70 -0.00815 R71 0.00288 R72 -0.00435 R73 -0.00955 R74 -0.00818 R75 -0.00350 R76 -0.00587 R77 -0.00367 R78 0.01126 R79 0.00213 R80 -0.00920 R81 -0.00076 R82 0.01817 A1 -0.00003 A2 -0.00038 A3 -0.00003 A4 -0.00698 A5 0.01097 A6 -0.00544 A7 0.00572 A8 0.00552 A9 -0.01380 A10 -0.00707 A11 -0.00399 A12 0.01092 A13 0.00131 A14 -0.01390 A15 0.01275 A16 0.00310 A17 0.00228 A18 -0.00548 A19 -0.00283 A20 0.00755 A21 -0.00510 A22 0.01629 A23 -0.01324 A24 -0.00283 A25 0.00712 A26 -0.00463 A27 -0.00248 A28 0.00691 A29 -0.00540 A30 -0.00168 A31 0.00234 A32 -0.00348 A33 -0.00151 A34 0.00009 A35 -0.00443 A36 0.00664 A37 -0.00429 A38 -0.01129 A39 0.00583 A40 0.00077 A41 0.02256 A42 -0.01461 A43 0.01175 A44 0.01668 A45 -0.04427 A46 -0.01410 A47 -0.00127 A48 0.03497 A49 0.02565 A50 0.01847 A51 0.00557 A52 -0.01336 A53 -0.03566 A54 0.00034 A55 0.00174 A56 -0.01213 A57 0.00121 A58 -0.02569 A59 0.02773 A60 0.00556 A61 0.00002 A62 0.01587 A63 -0.00984 A64 0.00282 A65 -0.00434 A66 -0.00570 A67 -0.02560 A68 -0.00813 A69 0.00066 A70 0.00586 A71 0.00793 A72 0.01913 A73 -0.01257 A74 -0.00900 A75 0.03094 A76 0.05662 A77 -0.00590 A78 -0.05920 A79 -0.01931 A80 -0.01092 A81 0.00850 A82 -0.01188 A83 0.02219 A84 0.01217 A85 -0.00008 A86 0.00380 A87 0.04564 A88 -0.00931 A89 -0.01494 A90 -0.02217 A91 0.00094 A92 0.01326 A93 -0.04803 A94 -0.04365 A95 0.01765 A96 0.06026 A97 0.00201 A98 -0.00337 A99 -0.00016 A100 0.00466 A101 -0.01630 A102 0.00707 A103 0.01104 A104 0.01381 A105 -0.02598 A106 -0.00925 A107 0.00214 A108 -0.01930 A109 0.01449 A110 0.01212 A111 0.01441 A112 0.00692 A113 0.00570 A114 -0.00212 A115 -0.00733 A116 0.00587 A117 -0.03642 A118 0.01765 A119 -0.02080 A120 0.04727 A121 -0.00532 A122 -0.07760 A123 0.05407 A124 0.06209 A125 0.01871 A126 -0.00581 A127 -0.01399 A128 -0.00915 A129 0.00478 A130 0.00709 A131 -0.00939 A132 0.02379 A133 0.00454 A134 -0.01914 A135 0.03994 A136 -0.03841 A137 0.00276 A138 -0.04786 A139 -0.02088 A140 0.00306 A141 -0.04008 A142 0.10853 D1 0.02361 D2 -0.03265 D3 -0.02642 D4 0.02968 D5 0.02655 D6 -0.04320 D7 -0.04907 D8 -0.03594 D9 0.01910 D10 0.03222 D11 0.01624 D12 0.00363 D13 -0.02786 D14 -0.04047 D15 -0.02014 D16 -0.03693 D17 0.03517 D18 0.01839 D19 0.05139 D20 -0.00147 D21 0.00819 D22 0.02371 D23 0.01378 D24 -0.00421 D25 0.00086 D26 -0.01713 D27 0.00015 D28 0.01615 D29 0.05106 D30 -0.00203 D31 0.03413 D32 -0.01895 D33 -0.00162 D34 -0.01037 D35 0.00327 D36 -0.00548 D37 0.01385 D38 0.01475 D39 0.01367 D40 0.00897 D41 0.00987 D42 0.00879 D43 -0.00881 D44 -0.01911 D45 -0.00040 D46 -0.01070 D47 0.01919 D48 0.02899 D49 -0.00724 D50 0.00256 D51 -0.02418 D52 -0.01768 D53 0.00185 D54 0.00835 D55 -0.00475 D56 0.00213 D57 -0.01457 D58 -0.00769 D59 -0.00642 D60 -0.00565 D61 -0.00734 D62 0.00396 D63 0.00473 D64 0.00304 D65 0.03452 D66 -0.04296 D67 0.02780 D68 -0.04968 D69 0.01613 D70 -0.00967 D71 0.01785 D72 0.00159 D73 -0.02422 D74 0.00331 D75 -0.00535 D76 -0.03115 D77 -0.00362 D78 -0.00025 D79 0.02192 D80 0.01361 D81 0.00939 D82 0.03155 D83 0.02325 D84 -0.01044 D85 0.01172 D86 0.00342 D87 -0.04484 D88 -0.02861 D89 -0.02448 D90 0.01568 D91 0.04492 D92 0.04013 D93 0.03219 D94 0.06143 D95 0.05664 D96 0.06477 D97 0.09402 D98 0.08923 D99 -0.05959 D100 -0.08435 D101 -0.05262 D102 -0.07232 D103 -0.09709 D104 -0.06535 D105 -0.08022 D106 -0.10498 D107 -0.07325 D108 -0.19921 D109 -0.21726 D110 -0.21089 D111 -0.04080 D112 -0.06018 D113 -0.01397 D114 -0.00992 D115 -0.02930 D116 0.01691 D117 -0.05891 D118 -0.07829 D119 -0.03209 D120 -0.01842 D121 -0.03089 D122 0.00745 D123 -0.05008 D124 -0.01341 D125 -0.03832 D126 -0.06932 D127 -0.03265 D128 -0.05756 D129 -0.04775 D130 -0.01108 D131 -0.03599 D132 0.05965 D133 0.03531 D134 0.04904 D135 0.09440 D136 0.09064 D137 0.04947 D138 0.08071 D139 0.07696 D140 0.03578 D141 0.08824 D142 0.08449 D143 0.04331 D144 -0.00175 D145 -0.00931 D146 -0.01178 D147 0.12076 D148 0.13943 D149 0.10698 D150 0.15537 D151 0.17404 D152 0.14159 D153 0.12852 D154 0.14719 D155 0.11474 D156 0.04137 D157 0.01617 D158 0.03853 D159 -0.10216 D160 -0.08513 D161 -0.08665 D162 -0.06962 D163 -0.10102 D164 -0.08399 D165 -0.01051 D166 -0.00749 D167 -0.03976 D168 0.07551 D169 0.06842 D170 0.03468 D171 0.02759 D172 0.06500 D173 0.05791 D174 0.02142 D175 0.02742 D176 0.02021 D177 -0.09484 D178 -0.11153 D179 -0.07520 D180 -0.10816 D181 -0.12460 D182 -0.12844 D183 0.01064 D184 0.01171 D185 0.01677 D186 -0.00554 D187 -0.00443 D188 0.00250 D189 -0.04930 D190 -0.03605 D191 -0.00310 D192 -0.10109 D193 -0.06706 D194 -0.16424 D195 0.12286 D196 0.14007 D197 0.13654 D198 0.05885 D199 0.06594 D200 0.05579 D201 0.18422 D202 0.21957 D203 0.17491 D204 0.07332 D205 0.08655 D206 0.05819 D207 -0.03782 D208 -0.06851 D209 -0.00559 Cosine: 0.966 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.76567 0.23433 Cosine: 0.966 > 0.500 Length: 1.037 GDIIS step was calculated using 2 of the last 62 vectors. Iteration 1 RMS(Cart)= 0.06129548 RMS(Int)= 0.00079217 Iteration 2 RMS(Cart)= 0.00179162 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00001303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05652 -0.00007 0.00001 -0.00020 -0.00019 2.05633 R2 2.03972 0.00011 0.00012 0.00001 0.00013 2.03985 R3 2.05275 -0.00007 0.00001 -0.00021 -0.00020 2.05255 R4 2.04593 -0.00019 -0.00024 0.00034 0.00010 2.04604 R5 2.05112 -0.00010 -0.00002 -0.00020 -0.00021 2.05091 R6 2.08496 0.00013 0.00017 0.00009 0.00026 2.08522 R7 2.09202 0.00010 -0.00007 0.00026 0.00019 2.09221 R8 2.07781 -0.00003 -0.00005 0.00024 0.00019 2.07800 R9 2.07820 0.00016 -0.00025 0.00086 0.00061 2.07881 R10 2.07040 -0.00018 -0.00009 -0.00043 -0.00052 2.06987 R11 2.07560 -0.00004 -0.00006 -0.00003 -0.00009 2.07551 R12 2.07035 -0.00021 0.00004 -0.00074 -0.00070 2.06965 R13 2.07477 0.00018 0.00002 0.00086 0.00088 2.07565 R14 2.06816 0.00005 0.00011 -0.00001 0.00011 2.06826 R15 2.06996 0.00011 -0.00022 0.00047 0.00025 2.07021 R16 2.06762 -0.00062 -0.00025 -0.00137 -0.00163 2.06600 R17 2.06626 0.00022 0.00034 0.00030 0.00065 2.06690 R18 2.06448 0.00010 -0.00005 0.00032 0.00027 2.06474 R19 2.06439 0.00019 0.00032 0.00001 0.00032 2.06471 R20 1.91059 -0.00010 0.00022 -0.00040 -0.00019 1.91040 R21 1.92422 -0.00023 0.00008 -0.00044 -0.00036 1.92386 R22 1.91148 -0.00018 -0.00021 0.00017 -0.00005 1.91143 R23 1.90817 0.00003 -0.00016 0.00037 0.00020 1.90838 R24 1.85272 -0.00049 -0.00034 -0.00012 -0.00047 1.85226 R25 1.84536 0.00028 0.00019 0.00029 0.00048 1.84584 R26 1.86832 -0.00010 -0.00082 0.00086 0.00005 1.86837 R27 2.53246 -0.00025 -0.00005 -0.00022 -0.00028 2.53218 R28 2.53195 -0.00007 0.00004 0.00006 0.00010 2.53205 R29 2.46509 0.00082 0.00020 0.00140 0.00160 2.46669 R30 2.62120 -0.00132 0.00020 -0.00129 -0.00109 2.62011 R31 2.63553 -0.00091 -0.00004 -0.00052 -0.00055 2.63498 R32 2.66952 0.00043 -0.00002 0.00040 0.00038 2.66990 R33 2.62286 -0.00026 0.00035 -0.00087 -0.00051 2.62235 R34 2.52412 -0.00019 -0.00019 -0.00003 -0.00022 2.52390 R35 2.63162 0.00001 0.00001 -0.00002 -0.00002 2.63160 R36 2.54943 -0.00006 0.00002 -0.00005 -0.00002 2.54941 R37 2.56103 -0.00175 0.00053 -0.00207 -0.00154 2.55949 R38 2.52830 0.00038 0.00040 -0.00032 0.00008 2.52838 R39 2.85618 0.00006 0.00026 -0.00044 -0.00018 2.85601 R40 2.65108 -0.00020 -0.00112 0.00151 0.00039 2.65147 R41 2.55564 -0.00005 0.00021 -0.00048 -0.00027 2.55537 R42 2.59939 -0.00056 -0.00040 0.00040 -0.00000 2.59939 R43 2.80281 -0.00026 -0.00070 0.00072 0.00002 2.80283 R44 2.87356 -0.00022 -0.00011 -0.00023 -0.00034 2.87322 R45 2.60973 0.00097 -0.00024 0.00222 0.00198 2.61172 R46 2.32627 -0.00003 0.00027 -0.00074 -0.00047 2.32580 R47 2.93015 0.00083 0.00109 0.00380 0.00489 2.93504 R48 2.92294 -0.00092 -0.00116 -0.00086 -0.00203 2.92091 R49 2.65873 -0.00104 -0.00048 -0.00263 -0.00311 2.65561 R50 2.91498 0.00109 0.00086 0.00175 0.00262 2.91760 R51 2.90124 0.00074 0.00077 0.00072 0.00150 2.90275 R52 2.66328 -0.00151 -0.00097 -0.00130 -0.00227 2.66102 R53 2.90327 -0.00136 -0.00070 -0.00233 -0.00302 2.90025 R54 2.70343 0.00160 0.00052 0.00199 0.00251 2.70594 R55 2.94557 -0.00040 -0.00112 0.00228 0.00115 2.94672 R56 2.67286 -0.00113 -0.00089 0.00155 0.00066 2.67352 R57 2.87732 0.00280 0.00196 0.00280 0.00477 2.88209 R58 2.71070 0.00022 -0.00007 0.00008 0.00001 2.71071 R59 2.86703 -0.00036 -0.00104 -0.00008 -0.00112 2.86591 R60 2.69373 0.00087 0.00072 -0.00051 0.00020 2.69393 R61 2.71653 -0.00044 0.00043 0.00090 0.00133 2.71786 R62 2.69932 0.00099 -0.00063 0.00025 -0.00037 2.69895 R63 2.73507 0.00110 0.00282 -0.00467 -0.00185 2.73321 R64 2.70340 0.00129 -0.00049 0.00484 0.00433 2.70773 R65 2.73042 0.00339 -0.00059 0.00417 0.00357 2.73399 R66 2.75250 0.00053 -0.00002 -0.00017 -0.00018 2.75231 R67 3.03032 -0.00105 -0.00049 -0.00065 -0.00114 3.02918 R68 1.83788 -0.00038 -0.00012 -0.00037 -0.00049 1.83739 R69 3.03840 -0.00066 -0.00116 0.00008 -0.00108 3.03731 R70 1.83752 0.00007 -0.00011 0.00014 0.00003 1.83755 R71 3.01781 -0.00065 -0.00024 -0.00051 -0.00075 3.01707 R72 1.83639 -0.00017 -0.00006 -0.00025 -0.00031 1.83607 R73 3.03111 -0.00012 -0.00117 0.00100 -0.00017 3.03094 R74 1.83564 0.00053 -0.00013 0.00075 0.00062 1.83626 R75 2.81081 0.00069 0.00021 0.00043 0.00064 2.81145 R76 2.79940 -0.00073 0.00030 -0.00002 0.00028 2.79968 R77 2.78906 0.00016 -0.00030 0.00054 0.00024 2.78930 R78 3.02686 -0.00103 0.00062 -0.00192 -0.00130 3.02556 R79 3.02581 0.00278 0.00108 0.00037 0.00145 3.02726 R80 3.00917 0.00064 -0.00007 -0.00088 -0.00095 3.00822 R81 3.06917 -0.00080 -0.00185 0.00135 -0.00049 3.06867 R82 3.12292 0.00066 0.00041 -0.00048 -0.00007 3.12284 A1 2.01934 0.00013 0.00018 0.00026 0.00043 2.01977 A2 2.01315 -0.00008 -0.00001 -0.00043 -0.00044 2.01271 A3 2.25065 -0.00006 -0.00016 0.00015 -0.00001 2.25064 A4 2.17117 0.00018 0.00049 -0.00052 -0.00002 2.17115 A5 2.13014 0.00041 -0.00061 0.00131 0.00071 2.13085 A6 1.98163 -0.00058 0.00016 -0.00070 -0.00055 1.98108 A7 2.03278 -0.00019 -0.00023 0.00003 -0.00019 2.03259 A8 1.93121 -0.00026 0.00018 0.00003 0.00022 1.93143 A9 2.31770 0.00046 0.00021 -0.00020 0.00002 2.31772 A10 2.21467 0.00015 0.00028 -0.00031 -0.00003 2.21465 A11 1.83766 0.00015 0.00002 -0.00004 -0.00005 1.83762 A12 2.23079 -0.00030 -0.00028 0.00041 0.00013 2.23092 A13 2.05873 0.00017 0.00017 0.00015 0.00032 2.05905 A14 2.14312 0.00024 0.00008 0.00041 0.00049 2.14361 A15 2.08129 -0.00041 -0.00027 -0.00056 -0.00083 2.08046 A16 2.06631 -0.00012 -0.00014 -0.00012 -0.00026 2.06604 A17 2.06539 -0.00007 -0.00037 0.00033 -0.00003 2.06536 A18 2.15125 0.00019 0.00051 -0.00024 0.00027 2.15152 A19 2.13424 0.00066 0.00085 0.00119 0.00204 2.13628 A20 2.00363 -0.00002 -0.00022 -0.00040 -0.00062 2.00302 A21 2.14415 -0.00064 -0.00065 -0.00080 -0.00145 2.14270 A22 2.07895 0.00020 -0.00005 0.00224 0.00219 2.08114 A23 2.03830 -0.00046 -0.00046 -0.00208 -0.00254 2.03576 A24 2.16589 0.00026 0.00051 -0.00024 0.00026 2.16616 A25 2.02758 -0.00049 -0.00015 -0.00112 -0.00127 2.02631 A26 2.12595 -0.00035 -0.00057 -0.00059 -0.00115 2.12480 A27 2.12965 0.00084 0.00070 0.00171 0.00242 2.13207 A28 2.01637 0.00017 0.00013 0.00004 0.00016 2.01653 A29 2.15975 -0.00019 0.00019 -0.00081 -0.00063 2.15912 A30 2.10671 0.00002 -0.00030 0.00062 0.00031 2.10702 A31 1.83000 0.00000 0.00006 -0.00047 -0.00041 1.82959 A32 1.91805 0.00003 -0.00006 -0.00018 -0.00024 1.91781 A33 1.93295 -0.00018 -0.00025 -0.00080 -0.00105 1.93190 A34 1.91589 0.00004 0.00024 0.00064 0.00088 1.91677 A35 1.94117 -0.00002 0.00024 -0.00067 -0.00044 1.94074 A36 1.92380 0.00012 -0.00021 0.00139 0.00117 1.92498 A37 1.92979 0.00054 0.00031 0.00128 0.00159 1.93138 A38 1.95519 -0.00069 0.00018 -0.00385 -0.00366 1.95153 A39 1.94200 0.00025 -0.00019 0.00101 0.00082 1.94281 A40 1.77317 0.00098 0.00031 -0.00251 -0.00224 1.77093 A41 1.96958 -0.00107 -0.00078 0.00044 -0.00033 1.96925 A42 1.88785 -0.00002 0.00022 0.00326 0.00349 1.89134 A43 1.89574 -0.00026 0.00085 0.00172 0.00258 1.89832 A44 1.90788 0.00005 0.00137 -0.00324 -0.00187 1.90601 A45 1.88156 0.00006 0.00026 0.00138 0.00162 1.88318 A46 1.76253 -0.00008 -0.00121 0.00154 0.00030 1.76283 A47 2.00036 0.00042 -0.00062 -0.00018 -0.00079 1.99956 A48 2.01095 -0.00021 -0.00054 -0.00130 -0.00181 2.00914 A49 1.91441 0.00088 0.00164 0.00007 0.00172 1.91613 A50 1.93060 0.00046 0.00017 0.00231 0.00248 1.93308 A51 1.89715 -0.00044 -0.00058 0.00092 0.00034 1.89749 A52 1.79744 -0.00093 0.00002 -0.00349 -0.00349 1.79395 A53 2.02435 0.00033 -0.00023 0.00216 0.00193 2.02628 A54 1.89768 -0.00029 -0.00101 -0.00207 -0.00307 1.89462 A55 1.96201 0.00006 0.00081 0.00223 0.00306 1.96506 A56 1.94520 -0.00013 -0.00129 0.00086 -0.00042 1.94479 A57 1.94662 0.00008 0.00063 -0.00141 -0.00079 1.94583 A58 1.79617 0.00016 -0.00012 0.00113 0.00096 1.79713 A59 1.93278 0.00030 -0.00081 -0.00091 -0.00172 1.93106 A60 1.87383 -0.00048 0.00070 -0.00187 -0.00116 1.87267 A61 1.88582 0.00080 0.00061 0.00584 0.00645 1.89227 A62 1.93128 -0.00154 -0.00120 -0.00182 -0.00303 1.92825 A63 1.90725 -0.00060 -0.00032 -0.00065 -0.00097 1.90627 A64 1.97708 -0.00080 0.00083 -0.00191 -0.00107 1.97601 A65 1.87278 -0.00076 0.00046 -0.00088 -0.00045 1.87233 A66 1.88798 0.00290 -0.00037 -0.00057 -0.00093 1.88705 A67 1.90051 -0.00037 -0.00162 -0.00224 -0.00387 1.89664 A68 1.90541 0.00087 0.00092 0.00247 0.00338 1.90879 A69 1.92113 0.00023 -0.00038 0.00156 0.00119 1.92232 A70 1.97601 0.00050 -0.00011 0.00093 0.00085 1.97686 A71 1.81784 -0.00004 0.00081 -0.00261 -0.00184 1.81600 A72 1.94114 -0.00122 0.00030 -0.00033 -0.00003 1.94111 A73 1.92172 0.00042 0.00026 0.00018 0.00045 1.92217 A74 1.87142 -0.00083 -0.00070 -0.00122 -0.00192 1.86949 A75 1.93929 -0.00027 0.00052 -0.00268 -0.00215 1.93714 A76 2.02049 -0.00052 -0.00005 0.00004 -0.00002 2.02047 A77 1.81396 0.00032 0.00030 0.00137 0.00167 1.81562 A78 1.89738 0.00093 -0.00026 0.00223 0.00198 1.89936 A79 1.88360 -0.00018 0.00137 -0.00437 -0.00299 1.88061 A80 1.86632 -0.00006 -0.00268 0.00308 0.00039 1.86671 A81 1.92293 0.00011 0.00044 0.00081 0.00127 1.92421 A82 2.03006 0.00011 -0.00036 0.00267 0.00235 2.03241 A83 1.85978 0.00021 0.00033 0.00008 0.00034 1.86012 A84 1.90050 -0.00019 0.00097 -0.00231 -0.00132 1.89918 A85 1.90452 0.00047 -0.00112 0.00195 0.00084 1.90537 A86 1.92119 -0.00226 -0.00019 0.00557 0.00538 1.92657 A87 1.85068 -0.00271 -0.00207 -0.00476 -0.00683 1.84385 A88 1.95434 0.00023 -0.00022 -0.00547 -0.00568 1.94866 A89 1.89902 -0.00076 0.00083 0.00162 0.00247 1.90149 A90 1.93097 0.00485 0.00261 0.00113 0.00375 1.93471 A91 1.91737 -0.00013 -0.00114 -0.00130 -0.00244 1.91493 A92 1.92460 -0.00188 0.00154 0.00118 0.00272 1.92732 A93 1.85521 -0.00104 -0.00045 0.00096 0.00052 1.85573 A94 1.91738 0.00124 -0.00055 -0.00109 -0.00164 1.91574 A95 1.90796 -0.00019 0.00023 0.00233 0.00256 1.91052 A96 1.94039 0.00192 0.00034 -0.00200 -0.00166 1.93873 A97 1.93652 0.00018 0.00007 0.00025 0.00031 1.93684 A98 2.07151 -0.00026 0.00003 -0.00050 -0.00046 2.07105 A99 1.83002 0.00027 -0.00031 0.00023 -0.00008 1.82994 A100 1.84373 0.00042 -0.00005 0.00062 0.00059 1.84432 A101 2.21880 0.00110 -0.00262 0.00414 0.00156 2.22036 A102 2.17588 -0.00139 -0.00019 0.00079 0.00067 2.17655 A103 2.05416 0.00042 0.00037 0.00078 0.00114 2.05530 A104 2.10513 0.00255 0.00396 0.00014 0.00409 2.10922 A105 2.11254 -0.00297 -0.00493 -0.00207 -0.00701 2.10553 A106 2.04905 0.00072 -0.00201 0.00438 0.00245 2.05150 A107 2.02701 -0.00017 -0.00102 -0.00153 -0.00248 2.02453 A108 2.07874 -0.00077 -0.00243 0.00061 -0.00175 2.07699 A109 2.02920 -0.00006 0.00109 -0.00197 -0.00084 2.02835 A110 2.00506 -0.00005 0.00063 -0.00126 -0.00060 2.00446 A111 2.10211 0.00031 0.00178 -0.00149 0.00033 2.10244 A112 1.94152 0.00000 0.00007 -0.00020 -0.00013 1.94139 A113 1.94609 0.00054 0.00141 0.00156 0.00297 1.94906 A114 1.99755 0.00014 0.00076 0.00021 0.00097 1.99852 A115 1.90060 0.00127 0.00240 0.00306 0.00546 1.90606 A116 1.93955 -0.00009 -0.00023 -0.00032 -0.00057 1.93897 A117 1.90887 -0.00027 0.00063 -0.00558 -0.00504 1.90383 A118 1.85559 0.00007 -0.00074 0.00032 -0.00042 1.85518 A119 1.90566 -0.00094 -0.00061 -0.00277 -0.00338 1.90228 A120 1.91624 0.00099 0.00062 0.00311 0.00373 1.91998 A121 2.13803 0.00113 -0.00097 0.00121 0.00024 2.13827 A122 2.10697 0.00986 0.00194 0.00504 0.00698 2.11395 A123 2.11765 0.00615 -0.00053 -0.00100 -0.00153 2.11612 A124 2.20660 0.00858 0.00369 0.00059 0.00428 2.21089 A125 1.80888 -0.00002 0.00052 -0.00068 -0.00016 1.80872 A126 2.01220 -0.00017 -0.00019 -0.00023 -0.00043 2.01177 A127 1.77891 -0.00007 -0.00059 0.00162 0.00103 1.77994 A128 2.02015 -0.00004 0.00028 0.00040 0.00067 2.02083 A129 1.78133 -0.00026 -0.00024 -0.00029 -0.00053 1.78081 A130 2.02760 0.00051 0.00016 -0.00070 -0.00054 2.02706 A131 1.96873 0.00053 -0.00084 0.00400 0.00315 1.97189 A132 1.88151 0.00204 0.00410 -0.00291 0.00119 1.88270 A133 1.77620 0.00060 -0.00145 0.00201 0.00055 1.77674 A134 2.03928 -0.00016 -0.00192 -0.00136 -0.00328 2.03600 A135 2.00863 0.00200 0.00210 -0.00242 -0.00033 2.00830 A136 1.76067 -0.00534 -0.00181 0.00064 -0.00117 1.75950 A137 2.04496 0.00016 0.00077 -0.00066 0.00011 2.04507 A138 1.76172 -0.00292 -0.00165 0.00231 0.00066 1.76238 A139 1.72928 -0.00319 0.00145 -0.00468 -0.00323 1.72605 A140 2.06786 -0.00014 0.00101 0.00049 0.00149 2.06935 A141 1.98761 -0.00078 -0.00057 0.00260 0.00203 1.98963 A142 1.82628 0.00685 -0.00115 -0.00095 -0.00211 1.82417 D1 3.12723 0.00010 0.00080 -0.00286 -0.00206 3.12517 D2 -0.02452 -0.00013 0.00070 -0.00486 -0.00416 -0.02869 D3 -3.13380 -0.00018 -0.00189 0.00052 -0.00136 -3.13517 D4 0.01792 0.00005 -0.00179 0.00252 0.00073 0.01865 D5 -3.09253 -0.00025 -0.00230 -0.00601 -0.00829 -3.10082 D6 0.02581 0.00002 0.00068 -0.00129 -0.00061 0.02520 D7 3.08638 0.00038 0.00306 0.00923 0.01228 3.09866 D8 0.25326 0.00027 0.01190 -0.00930 0.00262 0.25589 D9 -0.03258 0.00012 0.00016 0.00466 0.00482 -0.02776 D10 -2.86570 0.00001 0.00899 -0.01386 -0.00484 -2.87054 D11 0.05190 -0.00007 -0.00442 0.00170 -0.00272 0.04918 D12 -3.10050 0.00007 -0.00176 0.00771 0.00595 -3.09456 D13 -3.14087 0.00008 -0.00128 -0.00058 -0.00185 3.14047 D14 -0.01009 0.00023 0.00138 0.00543 0.00682 -0.00328 D15 -0.05537 -0.00002 0.00296 -0.00423 -0.00127 -0.05664 D16 3.09685 -0.00004 0.00421 -0.00371 0.00050 3.09735 D17 -3.13168 -0.00018 -0.00104 -0.00134 -0.00238 -3.13406 D18 0.02054 -0.00020 0.00021 -0.00082 -0.00061 0.01992 D19 -0.00908 -0.00015 -0.00128 -0.00266 -0.00395 -0.01302 D20 3.07007 -0.00000 0.00254 -0.00543 -0.00289 3.06718 D21 -0.01290 0.00013 0.00257 0.00252 0.00508 -0.00782 D22 -3.14128 -0.00006 -0.00069 -0.00482 -0.00550 3.13640 D23 0.02411 -0.00019 -0.00092 -0.00583 -0.00675 0.01736 D24 2.86695 0.00048 -0.01010 0.01287 0.00280 2.86976 D25 -3.12844 -0.00003 0.00178 0.00025 0.00202 -3.12641 D26 -0.28559 0.00063 -0.00740 0.01895 0.01158 -0.27401 D27 0.02531 0.00003 -0.00026 0.00243 0.00217 0.02748 D28 -3.12651 0.00005 -0.00146 0.00193 0.00047 -3.12604 D29 -2.95576 -0.00007 0.00853 -0.01625 -0.00771 -2.96347 D30 -0.34984 -0.00026 -0.00201 -0.00832 -0.01035 -0.36019 D31 0.19659 -0.00010 0.00978 -0.01573 -0.00593 0.19066 D32 2.80251 -0.00028 -0.00075 -0.00780 -0.00856 2.79394 D33 0.02041 -0.00009 -0.00142 0.00224 0.00081 0.02122 D34 3.10750 -0.00007 -0.00187 0.00191 0.00004 3.10754 D35 -3.09769 -0.00011 -0.00156 0.00389 0.00233 -3.09536 D36 -0.01060 -0.00009 -0.00200 0.00356 0.00156 -0.00904 D37 -0.94018 -0.00008 0.00097 -0.00522 -0.00424 -0.94442 D38 1.06380 -0.00004 0.00115 -0.00552 -0.00437 1.05943 D39 -3.07534 0.00004 0.00147 -0.00501 -0.00354 -3.07888 D40 2.17793 -0.00006 0.00112 -0.00688 -0.00576 2.17217 D41 -2.10128 -0.00002 0.00129 -0.00718 -0.00589 -2.10717 D42 0.04277 0.00006 0.00161 -0.00667 -0.00506 0.03770 D43 3.06724 0.00014 0.00078 0.00403 0.00481 3.07205 D44 -0.23404 -0.00012 -0.00373 -0.00416 -0.00789 -0.24193 D45 -0.02360 0.00010 0.00116 0.00429 0.00545 -0.01815 D46 2.95831 -0.00016 -0.00335 -0.00390 -0.00725 2.95106 D47 0.00896 -0.00001 0.00322 -0.00444 -0.00122 0.00774 D48 -3.13428 -0.00011 0.00094 -0.00374 -0.00281 -3.13709 D49 -3.12230 0.00016 0.00217 0.00421 0.00638 -3.11592 D50 0.01764 0.00006 -0.00012 0.00490 0.00479 0.02243 D51 -3.11165 0.00008 -0.00112 -0.00017 -0.00130 -3.11295 D52 0.19034 -0.00019 0.00247 0.00784 0.01030 0.20064 D53 0.01983 -0.00008 -0.00008 -0.00861 -0.00869 0.01113 D54 -2.96137 -0.00035 0.00350 -0.00060 0.00291 -2.95846 D55 3.13619 0.00008 -0.00453 0.00468 0.00015 3.13634 D56 0.02320 0.00011 -0.00486 0.01081 0.00595 0.02914 D57 -0.00376 0.00017 -0.00223 0.00399 0.00175 -0.00200 D58 -3.11674 0.00021 -0.00256 0.01011 0.00755 -3.10919 D59 -2.17223 -0.00004 -0.00016 0.00242 0.00226 -2.16997 D60 2.08329 0.00008 -0.00023 0.00391 0.00368 2.08697 D61 -0.04587 -0.00004 -0.00054 0.00259 0.00205 -0.04382 D62 0.96762 -0.00014 -0.00259 0.00315 0.00057 0.96818 D63 -1.06004 -0.00002 -0.00265 0.00464 0.00199 -1.05805 D64 3.09398 -0.00014 -0.00297 0.00332 0.00035 3.09434 D65 2.94824 0.00020 0.00260 0.00025 0.00285 2.95108 D66 0.38318 -0.00013 -0.00416 0.00927 0.00512 0.38830 D67 -0.22102 0.00016 0.00293 -0.00569 -0.00278 -0.22380 D68 -2.78608 -0.00017 -0.00383 0.00332 -0.00051 -2.78659 D69 -0.58739 -0.00016 0.00279 -0.00704 -0.00425 -0.59165 D70 -2.64327 -0.00059 0.00183 -0.00789 -0.00605 -2.64932 D71 1.56961 0.00022 0.00318 -0.00411 -0.00092 1.56869 D72 1.49076 -0.00018 0.00330 -0.01229 -0.00900 1.48176 D73 -0.56512 -0.00061 0.00234 -0.01314 -0.01079 -0.57591 D74 -2.63542 0.00020 0.00370 -0.00936 -0.00566 -2.64108 D75 -2.77513 -0.00010 0.00339 -0.00971 -0.00633 -2.78146 D76 1.45218 -0.00054 0.00244 -0.01057 -0.00813 1.44406 D77 -0.61812 0.00028 0.00379 -0.00678 -0.00300 -0.62112 D78 -1.84658 0.00033 -0.00248 0.01816 0.01567 -1.83090 D79 0.29948 -0.00159 -0.00301 0.01878 0.01577 0.31525 D80 2.38195 0.00102 -0.00267 0.01634 0.01367 2.39563 D81 2.37665 -0.00055 -0.00310 0.01982 0.01671 2.39336 D82 -1.76047 -0.00247 -0.00363 0.02044 0.01681 -1.74367 D83 0.32200 0.00014 -0.00329 0.01800 0.01471 0.33671 D84 0.30006 0.00019 -0.00246 0.01919 0.01673 0.31679 D85 2.44612 -0.00173 -0.00299 0.01981 0.01683 2.46294 D86 -1.75460 0.00088 -0.00264 0.01737 0.01473 -1.73987 D87 -0.81054 -0.00042 0.00300 -0.01579 -0.01278 -0.82332 D88 1.37057 -0.00033 0.00267 -0.01295 -0.01028 1.36030 D89 -2.96517 0.00029 0.00276 -0.01385 -0.01111 -2.97627 D90 0.63474 0.00009 0.00158 -0.01016 -0.00858 0.62617 D91 -1.46016 0.00011 0.00279 -0.01299 -0.01021 -1.47037 D92 2.82517 0.00046 0.00239 -0.01104 -0.00864 2.81653 D93 2.63999 0.00001 0.00287 -0.01243 -0.00957 2.63042 D94 0.54509 0.00004 0.00407 -0.01526 -0.01120 0.53388 D95 -1.45276 0.00039 0.00368 -0.01331 -0.00963 -1.46240 D96 -1.47035 -0.00007 0.00105 -0.01307 -0.01203 -1.48238 D97 2.71793 -0.00004 0.00225 -0.01590 -0.01366 2.70427 D98 0.72008 0.00031 0.00186 -0.01395 -0.01209 0.70799 D99 -2.93868 -0.00022 0.00090 -0.00555 -0.00466 -2.94334 D100 -0.81578 0.00095 0.00084 -0.00338 -0.00255 -0.81833 D101 1.29525 -0.00029 0.00167 -0.00497 -0.00331 1.29194 D102 1.34836 0.00009 0.00001 -0.00701 -0.00701 1.34135 D103 -2.81193 0.00126 -0.00005 -0.00484 -0.00489 -2.81682 D104 -0.70090 0.00002 0.00078 -0.00643 -0.00565 -0.70655 D105 -0.81727 -0.00026 0.00191 -0.00715 -0.00523 -0.82250 D106 1.30563 0.00091 0.00185 -0.00498 -0.00312 1.30251 D107 -2.86652 -0.00033 0.00268 -0.00657 -0.00388 -2.87041 D108 2.36699 -0.00018 0.00029 -0.00696 -0.00667 2.36031 D109 -1.80329 -0.00020 0.00116 -0.00387 -0.00270 -1.80599 D110 0.23140 -0.00015 -0.00131 -0.00293 -0.00425 0.22715 D111 2.78348 -0.00035 -0.00350 0.00741 0.00390 2.78738 D112 0.65781 0.00080 -0.00274 0.00886 0.00612 0.66393 D113 -1.42137 -0.00029 -0.00260 0.00513 0.00252 -1.41884 D114 -1.45526 0.00037 -0.00151 0.00664 0.00512 -1.45013 D115 2.70225 0.00153 -0.00075 0.00809 0.00734 2.70960 D116 0.62308 0.00043 -0.00061 0.00436 0.00375 0.62682 D117 0.70149 0.00010 -0.00227 0.00618 0.00390 0.70540 D118 -1.42418 0.00125 -0.00151 0.00763 0.00612 -1.41806 D119 2.77983 0.00016 -0.00137 0.00390 0.00253 2.78235 D120 1.22686 -0.00012 -0.00344 0.00279 -0.00064 1.22622 D121 -0.93910 -0.00117 -0.00499 0.00034 -0.00465 -0.94375 D122 -2.95354 0.00000 -0.00417 0.00491 0.00075 -2.95279 D123 1.89040 -0.00022 -0.00933 0.02903 0.01972 1.91011 D124 -0.20564 -0.00008 -0.00666 0.02660 0.01994 -0.18570 D125 -2.32779 -0.00007 -0.00793 0.02778 0.01986 -2.30794 D126 -2.28633 -0.00012 -0.00909 0.03277 0.02370 -2.26263 D127 1.90081 0.00002 -0.00642 0.03034 0.02393 1.92474 D128 -0.22134 0.00003 -0.00769 0.03152 0.02384 -0.19750 D129 -0.24615 0.00009 -0.00977 0.03149 0.02173 -0.22442 D130 -2.34218 0.00023 -0.00710 0.02906 0.02196 -2.32023 D131 1.81885 0.00024 -0.00837 0.03024 0.02187 1.84072 D132 1.45578 0.00032 0.00788 0.00523 0.01311 1.46889 D133 -0.74328 -0.00005 0.00696 0.00406 0.01100 -0.73227 D134 -2.69174 -0.00012 0.00713 0.00418 0.01133 -2.68041 D135 0.88076 -0.00028 -0.00460 0.00402 -0.00057 0.88019 D136 3.00258 -0.00111 -0.00630 0.00670 0.00040 3.00298 D137 -1.15895 0.00150 -0.00352 0.00579 0.00227 -1.15668 D138 -1.23998 0.00038 -0.00509 -0.00086 -0.00596 -1.24594 D139 0.88184 -0.00045 -0.00679 0.00181 -0.00499 0.87685 D140 3.00350 0.00216 -0.00401 0.00091 -0.00312 3.00038 D141 2.96948 -0.00013 -0.00593 0.00180 -0.00412 2.96537 D142 -1.19188 -0.00095 -0.00763 0.00447 -0.00315 -1.19503 D143 0.92978 0.00166 -0.00485 0.00357 -0.00128 0.92850 D144 -1.97127 0.00003 0.00227 -0.02295 -0.02068 -1.99194 D145 0.06938 0.00024 0.00307 -0.01687 -0.01381 0.05557 D146 2.20814 0.00051 0.00413 -0.02002 -0.01589 2.19225 D147 -2.73812 0.00022 -0.01454 -0.00032 -0.01486 -2.75298 D148 1.42930 0.00079 -0.01376 0.00125 -0.01250 1.41680 D149 -0.68497 -0.00107 -0.01391 0.00038 -0.01353 -0.69850 D150 1.42492 -0.00026 -0.01305 0.00015 -0.01291 1.41202 D151 -0.69084 0.00031 -0.01226 0.00172 -0.01055 -0.70139 D152 -2.80511 -0.00155 -0.01241 0.00084 -0.01158 -2.81669 D153 -0.61486 0.00029 -0.01420 0.00308 -0.01111 -0.62597 D154 -2.73062 0.00086 -0.01342 0.00465 -0.00876 -2.73938 D155 1.43829 -0.00099 -0.01357 0.00377 -0.00979 1.42851 D156 -1.44152 0.00035 -0.00391 0.03002 0.02610 -1.41542 D157 0.59342 0.00000 -0.00554 0.02675 0.02117 0.61460 D158 2.72759 -0.00008 -0.00501 0.02608 0.02105 2.74864 D159 -3.02819 0.00023 -0.01399 0.01533 0.00132 -3.02686 D160 0.47684 -0.00032 -0.00347 -0.00664 -0.01009 0.46675 D161 -0.87589 -0.00023 -0.01424 0.01464 0.00039 -0.87550 D162 2.62914 -0.00078 -0.00371 -0.00733 -0.01103 2.61811 D163 1.15693 0.00052 -0.01407 0.01798 0.00390 1.16083 D164 -1.62123 -0.00003 -0.00355 -0.00398 -0.00752 -1.62875 D165 1.62843 -0.00030 -0.00099 0.00671 0.00571 1.63415 D166 -0.43785 -0.00085 -0.00173 0.00702 0.00529 -0.43256 D167 -2.59928 -0.00091 -0.00170 0.00502 0.00331 -2.59596 D168 2.97134 0.00034 -0.00163 0.06590 0.06427 3.03561 D169 -0.33532 0.00040 -0.00572 0.05771 0.05199 -0.28333 D170 -1.20654 0.00013 -0.00211 0.06431 0.06222 -1.14432 D171 1.76998 0.00019 -0.00620 0.05612 0.04994 1.81992 D172 0.89392 0.00033 -0.00117 0.06445 0.06325 0.95717 D173 -2.41275 0.00040 -0.00526 0.05626 0.05098 -2.36177 D174 1.80907 -0.00006 0.01042 -0.04137 -0.03094 1.77812 D175 -0.22992 -0.00002 0.00838 -0.03665 -0.02825 -0.25817 D176 -2.43243 -0.00018 0.00800 -0.03854 -0.03053 -2.46296 D177 2.59340 -0.00354 0.00749 -0.01230 -0.00480 2.58860 D178 0.54694 -0.00227 0.00947 -0.01286 -0.00339 0.54355 D179 -1.60702 -0.00523 0.00744 -0.00783 -0.00040 -1.60741 D180 -2.13703 0.00224 -0.00532 0.01424 0.00892 -2.12811 D181 -0.06844 0.00140 -0.00680 0.01445 0.00766 -0.06078 D182 2.05134 0.00408 -0.00711 0.01334 0.00623 2.05758 D183 2.74592 0.00011 -0.00560 0.00434 -0.00126 2.74466 D184 0.52026 0.00029 -0.00623 0.00451 -0.00172 0.51854 D185 -1.69200 -0.00020 -0.00588 0.00434 -0.00155 -1.69354 D186 -1.58905 0.00006 -0.00035 0.00319 0.00284 -1.58622 D187 0.63163 -0.00020 -0.00000 0.00261 0.00261 0.63424 D188 2.85070 0.00023 0.00020 0.00174 0.00194 2.85264 D189 2.85284 -0.00083 0.00050 -0.02137 -0.02087 2.83197 D190 0.57521 -0.00272 0.00034 -0.02027 -0.01993 0.55528 D191 -1.26834 0.00226 0.00165 -0.02087 -0.01922 -1.28756 D192 -0.12368 0.00018 -0.01164 0.00799 -0.00366 -0.12734 D193 -2.39561 0.00269 -0.01212 0.00587 -0.00625 -2.40187 D194 2.02093 -0.00299 -0.01090 0.00751 -0.00339 2.01754 D195 -3.09111 0.00035 0.00221 0.00253 0.00474 -3.08638 D196 -1.22441 0.00023 0.00252 0.00220 0.00471 -1.21970 D197 0.98985 0.00031 0.00280 0.00203 0.00483 0.99468 D198 1.88016 0.00036 -0.02017 0.01908 -0.00109 1.87907 D199 -0.35768 -0.00208 -0.02112 0.01726 -0.00386 -0.36154 D200 -2.54859 -0.00047 -0.02128 0.02066 -0.00061 -2.54920 D201 2.78050 -0.00088 0.01937 -0.00842 0.01095 2.79145 D202 0.52310 0.00152 0.01907 -0.00987 0.00920 0.53229 D203 -1.71355 -0.00343 0.02012 -0.01294 0.00718 -1.70636 D204 -2.51108 -0.00176 -0.00378 -0.00599 -0.00977 -2.52085 D205 -0.37625 0.00039 -0.00468 -0.00101 -0.00569 -0.38194 D206 1.83513 -0.00251 -0.00718 -0.00367 -0.01084 1.82428 D207 -3.01710 0.00229 0.00570 -0.00722 -0.00152 -3.01861 D208 -0.83193 -0.00001 0.00729 -0.00976 -0.00247 -0.83440 D209 1.45255 0.00479 0.00726 -0.00800 -0.00074 1.45181 Item Value Threshold Converged? Maximum Force 0.009860 0.002500 NO RMS Force 0.001252 0.001667 YES Maximum Displacement 0.379004 0.010000 NO RMS Displacement 0.061798 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.206073 -4.507531 -3.946909 2 1 0 -1.720858 -0.657657 1.191771 3 1 0 7.388118 0.718833 3.296016 4 1 0 5.273402 1.175726 2.179251 5 1 0 6.101289 -1.548818 -0.897009 6 1 0 9.109523 -0.336624 1.708326 7 1 0 8.320197 -1.616206 2.607386 8 1 0 -5.619567 1.350648 0.922778 9 1 0 2.872728 0.871280 2.477556 10 1 0 -3.949808 -0.302865 1.350836 11 1 0 3.514410 -1.346415 1.804741 12 1 0 -4.950377 1.690056 -1.796816 13 1 0 1.836229 1.272855 -0.369653 14 1 0 -4.425298 -1.517707 -1.417883 15 1 0 4.159933 -0.546492 -0.850915 16 1 0 -4.266434 3.367155 -0.146628 17 1 0 -3.172233 2.217369 0.664284 18 1 0 3.186586 3.358995 1.370414 19 1 0 1.442807 3.012627 1.550309 20 1 0 1.874055 -4.408439 -2.166285 21 1 0 1.868579 -3.256452 -0.868916 22 1 0 10.132929 -3.488803 -0.154267 23 1 0 9.850198 -2.583804 1.276279 24 1 0 -7.238541 0.116498 0.024779 25 1 0 0.411884 0.640290 1.263759 26 1 0 1.335861 -1.522488 0.546659 27 6 0 -1.799051 -3.989481 -3.080852 28 6 0 -1.590056 -1.379575 0.399985 29 6 0 -0.747019 -2.800843 -0.951735 30 6 0 -2.053347 -2.593852 -1.393253 31 6 0 0.054193 -3.659751 -1.736898 32 6 0 7.132411 0.169474 2.394591 33 6 0 5.960737 0.428622 1.802847 34 6 0 6.421207 -1.096251 0.036103 35 6 0 7.629518 -1.422262 0.548225 36 6 0 8.433188 -2.388092 -0.239903 37 6 0 8.131845 -0.827050 1.854035 38 6 0 -5.402866 0.697137 0.065371 39 6 0 2.338959 0.514362 1.584340 40 6 0 -4.616308 -0.562164 0.521203 41 6 0 3.084869 -0.712706 1.017215 42 6 0 -4.399774 1.348170 -0.913958 43 6 0 2.529218 1.525882 0.444105 44 6 0 -3.808574 -0.929799 -0.730936 45 6 0 4.197156 -0.068749 0.134231 46 6 0 -3.616321 2.500662 -0.294276 47 6 0 2.298485 2.962197 0.872781 48 7 0 -2.642219 -3.161573 -2.449056 49 7 0 -0.516738 -4.259884 -2.801757 50 7 0 -0.485004 -2.037684 0.177253 51 7 0 -2.602257 -1.677912 -0.499364 52 7 0 5.555523 -0.197052 0.614146 53 7 0 1.354981 -3.911158 -1.455457 54 7 0 9.668565 -2.708107 0.290686 55 8 0 -7.047218 -3.129026 2.105110 56 8 0 -5.715905 -1.390076 3.358487 57 8 0 -0.862871 1.393898 -2.353930 58 8 0 1.103245 5.746140 -1.487577 59 8 0 8.069085 -2.861998 -1.315829 60 8 0 -7.636822 -0.609705 1.752815 61 8 0 -0.714117 1.696248 0.191139 62 8 0 -0.061973 5.007719 0.750848 63 8 0 -3.465199 0.332391 -1.304335 64 8 0 3.875946 1.323202 0.022815 65 8 0 -6.573590 0.381281 -0.644898 66 8 0 1.001062 0.269245 1.948806 67 8 0 2.241985 -1.454983 0.156908 68 8 0 -5.405915 -1.694160 0.902658 69 8 0 -2.566950 2.947403 -1.184430 70 8 0 2.056797 3.820274 -0.278987 71 8 0 -0.199631 3.642430 -1.487593 72 15 0 -6.560668 -1.604765 2.008070 73 15 0 -1.086844 2.342047 -1.089072 74 15 0 0.676473 4.592777 -0.457952 75 1 0 -7.835561 -3.282591 1.557109 76 1 0 -6.274897 -1.062244 4.083463 77 1 0 -1.337731 1.671518 -3.154841 78 1 0 0.700009 6.586124 -1.211813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0789031 0.0304068 0.0253663 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7625.6699133830 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64198145 A.U. after 12 cycles Convg = 0.6456D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001849714 RMS 0.000265465 Step number 63 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 2.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.18168 0.00157 0.00266 0.00285 0.00369 Eigenvalues --- 0.00645 0.00706 0.00716 0.00983 0.01254 Eigenvalues --- 0.01291 0.01306 0.01525 0.01713 0.01845 Eigenvalues --- 0.01904 0.01990 0.02051 0.02170 0.02229 Eigenvalues --- 0.02259 0.02285 0.02335 0.02404 0.02442 Eigenvalues --- 0.02524 0.02575 0.02588 0.02618 0.02724 Eigenvalues --- 0.02880 0.02921 0.03050 0.03103 0.03193 Eigenvalues --- 0.03488 0.03551 0.03627 0.03890 0.03923 Eigenvalues --- 0.04154 0.04223 0.04413 0.04516 0.04749 Eigenvalues --- 0.04802 0.04971 0.05013 0.05048 0.05067 Eigenvalues --- 0.05134 0.05165 0.05244 0.05434 0.05497 Eigenvalues --- 0.05583 0.05618 0.05702 0.05730 0.05753 Eigenvalues --- 0.05963 0.06007 0.06085 0.06292 0.06392 Eigenvalues --- 0.06543 0.06895 0.07072 0.07117 0.07581 Eigenvalues --- 0.07850 0.07997 0.08433 0.08511 0.08651 Eigenvalues --- 0.09983 0.10160 0.10681 0.11144 0.11455 Eigenvalues --- 0.12019 0.12084 0.12679 0.13566 0.13893 Eigenvalues --- 0.14235 0.14401 0.14585 0.14703 0.15284 Eigenvalues --- 0.15353 0.15493 0.15554 0.15803 0.15932 Eigenvalues --- 0.15963 0.15989 0.15996 0.15999 0.16001 Eigenvalues --- 0.16005 0.16039 0.16083 0.16186 0.16290 Eigenvalues --- 0.16615 0.16709 0.16967 0.17285 0.18271 Eigenvalues --- 0.18847 0.19112 0.19402 0.19589 0.19899 Eigenvalues --- 0.20367 0.20540 0.20721 0.21080 0.21525 Eigenvalues --- 0.21901 0.21981 0.22281 0.22869 0.23305 Eigenvalues --- 0.23373 0.23562 0.23634 0.24003 0.24283 Eigenvalues --- 0.24555 0.24911 0.24959 0.25023 0.25085 Eigenvalues --- 0.25174 0.25354 0.25676 0.25896 0.26558 Eigenvalues --- 0.27034 0.27627 0.28056 0.28252 0.28651 Eigenvalues --- 0.29665 0.30048 0.30642 0.33830 0.33927 Eigenvalues --- 0.34048 0.34093 0.34113 0.34236 0.34251 Eigenvalues --- 0.34315 0.34327 0.34346 0.34393 0.34466 Eigenvalues --- 0.34487 0.34570 0.34684 0.36225 0.36996 Eigenvalues --- 0.37096 0.38467 0.39025 0.39527 0.39923 Eigenvalues --- 0.40092 0.41477 0.41694 0.42682 0.43207 Eigenvalues --- 0.44020 0.44385 0.44887 0.47714 0.48414 Eigenvalues --- 0.48588 0.49012 0.49773 0.50195 0.50469 Eigenvalues --- 0.50648 0.50911 0.51327 0.51782 0.52552 Eigenvalues --- 0.53077 0.53355 0.53757 0.54821 0.55437 Eigenvalues --- 0.55962 0.56312 0.56622 0.57612 0.59150 Eigenvalues --- 0.60787 0.60960 0.61154 0.61702 0.62216 Eigenvalues --- 0.63629 0.65682 0.71060 0.73388 0.76671 Eigenvalues --- 0.76815 0.76854 0.78046 0.82794 0.90982 Eigenvalues --- 0.92606 0.94197 0.94637 0.96263 0.99166 Eigenvalues --- 0.99249 0.99604 1.00030 1.00722 1.01226 Eigenvalues --- 1.88296 5.48033 17.210331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.181676 Eigenvector: 1 R1 -0.00525 R2 -0.00043 R3 -0.00727 R4 -0.00826 R5 -0.00173 R6 0.00240 R7 -0.00178 R8 0.00705 R9 -0.01267 R10 0.00209 R11 0.00808 R12 -0.00114 R13 0.00465 R14 0.00152 R15 0.00015 R16 0.00394 R17 -0.00014 R18 -0.00183 R19 0.00062 R20 -0.00355 R21 -0.00722 R22 -0.00850 R23 -0.00943 R24 0.00153 R25 -0.00633 R26 -0.02107 R27 0.00113 R28 0.00302 R29 -0.00082 R30 0.00757 R31 0.00072 R32 -0.00876 R33 -0.00715 R34 0.00340 R35 -0.00967 R36 -0.00026 R37 0.00660 R38 0.00268 R39 0.00101 R40 -0.00603 R41 -0.00310 R42 -0.00689 R43 -0.00604 R44 0.00096 R45 -0.01467 R46 0.00411 R47 0.00628 R48 -0.00335 R49 -0.00171 R50 -0.01518 R51 0.00111 R52 -0.04298 R53 0.02077 R54 -0.01295 R55 0.00045 R56 0.01001 R57 -0.02740 R58 -0.00076 R59 -0.02550 R60 -0.01434 R61 0.00053 R62 -0.00179 R63 -0.02101 R64 0.00871 R65 -0.03087 R66 0.01465 R67 -0.00336 R68 -0.00331 R69 -0.00616 R70 -0.00824 R71 0.00393 R72 -0.00397 R73 -0.00955 R74 -0.00914 R75 -0.00440 R76 -0.00519 R77 -0.00405 R78 0.01413 R79 -0.00019 R80 -0.00843 R81 0.00189 R82 0.01902 A1 -0.00051 A2 0.00003 A3 -0.00004 A4 -0.00582 A5 0.01026 A6 -0.00542 A7 0.00614 A8 0.00527 A9 -0.01391 A10 -0.00707 A11 -0.00422 A12 0.01126 A13 0.00068 A14 -0.01442 A15 0.01391 A16 0.00357 A17 0.00222 A18 -0.00589 A19 -0.00504 A20 0.00783 A21 -0.00318 A22 0.01518 A23 -0.01182 A24 -0.00296 A25 0.00860 A26 -0.00347 A27 -0.00511 A28 0.00648 A29 -0.00460 A30 -0.00207 A31 0.00238 A32 -0.00337 A33 -0.00064 A34 -0.00015 A35 -0.00409 A36 0.00558 A37 -0.00451 A38 -0.01000 A39 0.00543 A40 0.00119 A41 0.02280 A42 -0.01595 A43 0.01125 A44 0.01801 A45 -0.04531 A46 -0.01479 A47 -0.00068 A48 0.03544 A49 0.02468 A50 0.01796 A51 0.00606 A52 -0.01213 A53 -0.03702 A54 0.00137 A55 0.00042 A56 -0.01253 A57 0.00185 A58 -0.02458 A59 0.02734 A60 0.00603 A61 -0.00304 A62 0.01714 A63 -0.00908 A64 0.00406 A65 -0.00385 A66 -0.00640 A67 -0.02349 A68 -0.00987 A69 0.00020 A70 0.00415 A71 0.00834 A72 0.02063 A73 -0.01362 A74 -0.00825 A75 0.03124 A76 0.05712 A77 -0.00652 A78 -0.05916 A79 -0.01828 A80 -0.01284 A81 0.00811 A82 -0.01108 A83 0.02105 A84 0.01373 A85 -0.00094 A86 -0.00079 A87 0.05074 A88 -0.00303 A89 -0.01559 A90 -0.02758 A91 0.00245 A92 0.01230 A93 -0.04829 A94 -0.04411 A95 0.01588 A96 0.06220 A97 0.00152 A98 -0.00271 A99 0.00039 A100 0.00473 A101 -0.01784 A102 0.00826 A103 0.00961 A104 0.00799 A105 -0.01900 A106 -0.01239 A107 0.00335 A108 -0.01778 A109 0.01481 A110 0.01201 A111 0.01348 A112 0.00704 A113 0.00361 A114 -0.00284 A115 -0.01234 A116 0.00495 A117 -0.03459 A118 0.01574 A119 -0.01996 A120 0.04443 A121 -0.00643 A122 -0.08254 A123 0.05345 A124 0.05780 A125 0.01907 A126 -0.00543 A127 -0.01485 A128 -0.00917 A129 0.00573 A130 0.00633 A131 -0.01289 A132 0.02381 A133 0.00419 A134 -0.01525 A135 0.04145 A136 -0.04043 A137 0.00316 A138 -0.04954 A139 -0.01737 A140 0.00248 A141 -0.04221 A142 0.10972 D1 0.02354 D2 -0.03166 D3 -0.02574 D4 0.02928 D5 0.02834 D6 -0.04263 D7 -0.05129 D8 -0.03694 D9 0.01799 D10 0.03234 D11 0.01675 D12 0.00259 D13 -0.02718 D14 -0.04135 D15 -0.01991 D16 -0.03628 D17 0.03520 D18 0.01883 D19 0.05160 D20 -0.00106 D21 0.00716 D22 0.02449 D23 0.01490 D24 -0.00469 D25 0.00052 D26 -0.01907 D27 -0.00013 D28 0.01542 D29 0.05361 D30 -0.00070 D31 0.03714 D32 -0.01717 D33 -0.00150 D34 -0.01043 D35 0.00335 D36 -0.00557 D37 0.01419 D38 0.01507 D39 0.01355 D40 0.00936 D41 0.01024 D42 0.00872 D43 -0.00920 D44 -0.02020 D45 -0.00055 D46 -0.01155 D47 0.01986 D48 0.02988 D49 -0.00834 D50 0.00169 D51 -0.02530 D52 -0.01710 D53 0.00248 D54 0.01067 D55 -0.00637 D56 0.00008 D57 -0.01645 D58 -0.01000 D59 -0.00591 D60 -0.00596 D61 -0.00683 D62 0.00476 D63 0.00471 D64 0.00384 D65 0.03337 D66 -0.04265 D67 0.02707 D68 -0.04895 D69 0.01547 D70 -0.00988 D71 0.01598 D72 0.00258 D73 -0.02277 D74 0.00309 D75 -0.00558 D76 -0.03094 D77 -0.00507 D78 -0.00128 D79 0.02120 D80 0.01311 D81 0.00772 D82 0.03020 D83 0.02211 D84 -0.01206 D85 0.01042 D86 0.00233 D87 -0.04236 D88 -0.02646 D89 -0.02240 D90 0.01471 D91 0.04459 D92 0.03880 D93 0.03219 D94 0.06206 D95 0.05628 D96 0.06519 D97 0.09507 D98 0.08929 D99 -0.05850 D100 -0.08512 D101 -0.05226 D102 -0.07087 D103 -0.09749 D104 -0.06463 D105 -0.07924 D106 -0.10586 D107 -0.07300 D108 -0.19714 D109 -0.21631 D110 -0.21014 D111 -0.04033 D112 -0.06018 D113 -0.01401 D114 -0.01019 D115 -0.03004 D116 0.01613 D117 -0.05934 D118 -0.07919 D119 -0.03302 D120 -0.01721 D121 -0.02771 D122 0.00889 D123 -0.04976 D124 -0.01192 D125 -0.03859 D126 -0.07020 D127 -0.03237 D128 -0.05903 D129 -0.04832 D130 -0.01049 D131 -0.03715 D132 0.05955 D133 0.03675 D134 0.04917 D135 0.09364 D136 0.08983 D137 0.04845 D138 0.08210 D139 0.07829 D140 0.03691 D141 0.08872 D142 0.08491 D143 0.04352 D144 0.00227 D145 -0.00827 D146 -0.00935 D147 0.12098 D148 0.13875 D149 0.10764 D150 0.15534 D151 0.17311 D152 0.14200 D153 0.12808 D154 0.14585 D155 0.11474 D156 0.03748 D157 0.01476 D158 0.03605 D159 -0.10258 D160 -0.08385 D161 -0.08765 D162 -0.06892 D163 -0.10239 D164 -0.08366 D165 -0.01106 D166 -0.00665 D167 -0.03902 D168 0.07410 D169 0.06570 D170 0.03362 D171 0.02522 D172 0.06427 D173 0.05587 D174 0.02387 D175 0.02949 D176 0.02104 D177 -0.09144 D178 -0.10956 D179 -0.07694 D180 -0.11028 D181 -0.12613 D182 -0.13043 D183 0.00971 D184 0.01029 D185 0.01672 D186 -0.00625 D187 -0.00437 D188 0.00232 D189 -0.04517 D190 -0.03442 D191 0.00088 D192 -0.10252 D193 -0.06646 D194 -0.16551 D195 0.12091 D196 0.13853 D197 0.13523 D198 0.05553 D199 0.06433 D200 0.05125 D201 0.18343 D202 0.22030 D203 0.17769 D204 0.07909 D205 0.08875 D206 0.06467 D207 -0.03684 D208 -0.06571 D209 -0.00385 Cosine: 0.453 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.30216 -0.19958 -0.10258 Cosine: 0.939 > 0.500 Length: 1.047 GDIIS step was calculated using 3 of the last 63 vectors. Iteration 1 RMS(Cart)= 0.02503282 RMS(Int)= 0.00011420 Iteration 2 RMS(Cart)= 0.00055501 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05633 0.00000 -0.00006 -0.00010 -0.00016 2.05617 R2 2.03985 0.00002 -0.00001 0.00010 0.00009 2.03994 R3 2.05255 0.00000 -0.00006 -0.00018 -0.00025 2.05230 R4 2.04604 0.00006 0.00014 -0.00008 0.00005 2.04609 R5 2.05091 -0.00019 -0.00006 -0.00060 -0.00066 2.05025 R6 2.08522 0.00008 0.00000 0.00013 0.00014 2.08536 R7 2.09221 -0.00003 0.00009 0.00004 0.00013 2.09234 R8 2.07800 0.00001 0.00008 0.00027 0.00035 2.07834 R9 2.07881 0.00000 0.00029 -0.00002 0.00028 2.07909 R10 2.06987 -0.00009 -0.00012 -0.00066 -0.00078 2.06909 R11 2.07551 -0.00004 -0.00000 -0.00038 -0.00039 2.07512 R12 2.06965 0.00002 -0.00023 0.00005 -0.00018 2.06947 R13 2.07565 -0.00004 0.00026 -0.00011 0.00014 2.07580 R14 2.06826 0.00000 -0.00002 -0.00007 -0.00008 2.06818 R15 2.07021 -0.00016 0.00017 -0.00056 -0.00039 2.06982 R16 2.06600 -0.00016 -0.00038 -0.00066 -0.00104 2.06496 R17 2.06690 0.00004 0.00005 0.00009 0.00013 2.06703 R18 2.06474 -0.00001 0.00010 -0.00009 0.00001 2.06475 R19 2.06471 0.00010 -0.00004 0.00037 0.00033 2.06505 R20 1.91040 0.00001 -0.00015 -0.00016 -0.00031 1.91009 R21 1.92386 -0.00026 -0.00014 -0.00032 -0.00047 1.92339 R22 1.91143 -0.00013 0.00008 -0.00017 -0.00009 1.91134 R23 1.90838 -0.00002 0.00013 0.00013 0.00027 1.90864 R24 1.85226 -0.00024 0.00001 -0.00025 -0.00024 1.85201 R25 1.84584 0.00015 0.00006 0.00015 0.00021 1.84606 R26 1.86837 -0.00070 0.00037 -0.00056 -0.00019 1.86818 R27 2.53218 -0.00007 -0.00006 -0.00038 -0.00044 2.53174 R28 2.53205 0.00026 0.00001 0.00058 0.00059 2.53264 R29 2.46669 -0.00002 0.00040 0.00063 0.00103 2.46772 R30 2.62011 -0.00050 -0.00042 -0.00146 -0.00186 2.61824 R31 2.63498 -0.00007 -0.00015 -0.00047 -0.00062 2.63436 R32 2.66990 -0.00023 0.00012 0.00016 0.00028 2.67018 R33 2.62235 -0.00038 -0.00031 -0.00096 -0.00128 2.62107 R34 2.52390 -0.00007 0.00002 -0.00012 -0.00010 2.52380 R35 2.63160 -0.00004 -0.00001 0.00001 0.00001 2.63161 R36 2.54941 -0.00002 -0.00002 0.00012 0.00010 2.54951 R37 2.55949 -0.00033 -0.00070 -0.00099 -0.00169 2.55780 R38 2.52838 0.00027 -0.00015 0.00067 0.00052 2.52889 R39 2.85601 0.00009 -0.00017 0.00038 0.00020 2.85621 R40 2.65147 -0.00042 0.00061 -0.00077 -0.00015 2.65131 R41 2.55537 0.00001 -0.00017 0.00000 -0.00017 2.55520 R42 2.59939 0.00004 0.00018 0.00014 0.00033 2.59971 R43 2.80283 -0.00031 0.00031 -0.00092 -0.00061 2.80222 R44 2.87322 -0.00013 -0.00005 -0.00046 -0.00053 2.87269 R45 2.61172 0.00025 0.00070 0.00114 0.00185 2.61356 R46 2.32580 0.00010 -0.00026 -0.00003 -0.00029 2.32552 R47 2.93504 0.00025 0.00100 0.00237 0.00338 2.93842 R48 2.92091 -0.00059 -0.00010 -0.00398 -0.00409 2.91682 R49 2.65561 -0.00021 -0.00073 -0.00096 -0.00169 2.65392 R50 2.91760 0.00043 0.00041 0.00097 0.00140 2.91899 R51 2.90275 0.00040 0.00012 0.00209 0.00222 2.90497 R52 2.66102 -0.00030 -0.00026 -0.00076 -0.00102 2.66000 R53 2.90025 -0.00058 -0.00061 -0.00158 -0.00218 2.89807 R54 2.70594 0.00047 0.00053 0.00164 0.00217 2.70811 R55 2.94672 -0.00026 0.00084 -0.00164 -0.00082 2.94590 R56 2.67352 -0.00057 0.00059 -0.00123 -0.00064 2.67288 R57 2.88209 0.00053 0.00058 0.00238 0.00296 2.88505 R58 2.71071 0.00017 0.00003 0.00031 0.00034 2.71104 R59 2.86591 -0.00004 0.00012 0.00059 0.00071 2.86662 R60 2.69393 0.00044 -0.00025 0.00204 0.00180 2.69573 R61 2.71786 -0.00023 0.00021 0.00016 0.00037 2.71823 R62 2.69895 0.00005 0.00016 0.00002 0.00019 2.69914 R63 2.73321 0.00051 -0.00179 0.00279 0.00100 2.73421 R64 2.70773 0.00093 0.00152 0.00272 0.00423 2.71196 R65 2.73399 0.00079 0.00134 0.00155 0.00289 2.73688 R66 2.75231 0.00025 -0.00005 -0.00010 -0.00015 2.75217 R67 3.02918 -0.00057 -0.00013 -0.00126 -0.00139 3.02778 R68 1.83739 -0.00014 -0.00010 -0.00041 -0.00051 1.83688 R69 3.03731 -0.00030 0.00018 -0.00073 -0.00054 3.03677 R70 1.83755 -0.00003 0.00006 -0.00022 -0.00017 1.83738 R71 3.01707 -0.00063 -0.00012 -0.00111 -0.00123 3.01584 R72 1.83607 -0.00005 -0.00007 -0.00029 -0.00035 1.83572 R73 3.03094 -0.00025 0.00046 -0.00003 0.00043 3.03137 R74 1.83626 0.00004 0.00024 -0.00007 0.00017 1.83643 R75 2.81145 0.00030 0.00010 0.00036 0.00046 2.81191 R76 2.79968 -0.00059 -0.00005 -0.00110 -0.00115 2.79853 R77 2.78930 -0.00009 0.00020 0.00005 0.00025 2.78955 R78 3.02556 -0.00094 -0.00066 -0.00192 -0.00258 3.02298 R79 3.02726 0.00112 -0.00003 0.00078 0.00074 3.02800 R80 3.00822 0.00017 -0.00026 -0.00059 -0.00085 3.00737 R81 3.06867 -0.00185 0.00066 -0.00163 -0.00098 3.06770 R82 3.12284 -0.00036 -0.00020 -0.00210 -0.00230 3.12054 A1 2.01977 0.00005 0.00005 0.00030 0.00035 2.02012 A2 2.01271 -0.00004 -0.00013 -0.00031 -0.00044 2.01227 A3 2.25064 -0.00002 0.00007 0.00000 0.00007 2.25071 A4 2.17115 -0.00017 -0.00022 -0.00146 -0.00170 2.16945 A5 2.13085 -0.00003 0.00048 0.00139 0.00185 2.13270 A6 1.98108 0.00019 -0.00024 0.00016 -0.00007 1.98101 A7 2.03259 -0.00001 0.00004 -0.00015 -0.00011 2.03248 A8 1.93143 0.00032 -0.00001 0.00088 0.00085 1.93228 A9 2.31772 -0.00032 -0.00008 -0.00081 -0.00090 2.31682 A10 2.21465 0.00008 -0.00013 0.00038 0.00024 2.21488 A11 1.83762 -0.00030 -0.00002 -0.00073 -0.00074 1.83687 A12 2.23092 0.00022 0.00016 0.00036 0.00050 2.23142 A13 2.05905 0.00010 0.00002 0.00002 0.00004 2.05910 A14 2.14361 -0.00032 0.00011 -0.00041 -0.00030 2.14331 A15 2.08046 0.00022 -0.00013 0.00042 0.00028 2.08074 A16 2.06604 -0.00005 -0.00002 -0.00030 -0.00032 2.06573 A17 2.06536 -0.00008 0.00015 -0.00048 -0.00033 2.06503 A18 2.15152 0.00014 -0.00014 0.00085 0.00070 2.15222 A19 2.13628 0.00033 0.00024 0.00272 0.00296 2.13923 A20 2.00302 -0.00006 -0.00009 -0.00076 -0.00086 2.00216 A21 2.14270 -0.00026 -0.00015 -0.00187 -0.00201 2.14069 A22 2.08114 -0.00010 0.00068 -0.00031 0.00036 2.08150 A23 2.03576 -0.00006 -0.00057 -0.00020 -0.00078 2.03498 A24 2.16616 0.00016 -0.00014 0.00053 0.00040 2.16656 A25 2.02631 -0.00024 -0.00032 -0.00118 -0.00150 2.02481 A26 2.12480 -0.00020 -0.00010 -0.00114 -0.00125 2.12355 A27 2.13207 0.00044 0.00042 0.00232 0.00274 2.13481 A28 2.01653 0.00009 -0.00001 0.00045 0.00044 2.01697 A29 2.15912 0.00008 -0.00027 0.00038 0.00010 2.15921 A30 2.10702 -0.00016 0.00023 -0.00058 -0.00036 2.10666 A31 1.82959 0.00001 -0.00015 -0.00004 -0.00020 1.82939 A32 1.91781 0.00005 -0.00005 0.00067 0.00063 1.91844 A33 1.93190 -0.00008 -0.00021 -0.00133 -0.00153 1.93037 A34 1.91677 -0.00011 0.00016 -0.00106 -0.00090 1.91588 A35 1.94074 0.00012 -0.00024 0.00144 0.00121 1.94195 A36 1.92498 0.00002 0.00045 0.00030 0.00073 1.92571 A37 1.93138 0.00005 0.00034 0.00155 0.00190 1.93328 A38 1.95153 -0.00001 -0.00118 -0.00132 -0.00249 1.94904 A39 1.94281 0.00001 0.00033 0.00107 0.00139 1.94421 A40 1.77093 -0.00001 -0.00081 0.00009 -0.00076 1.77017 A41 1.96925 -0.00012 0.00024 -0.00123 -0.00097 1.96828 A42 1.89134 0.00007 0.00096 -0.00036 0.00061 1.89194 A43 1.89832 0.00005 0.00041 0.00036 0.00078 1.89911 A44 1.90601 0.00006 -0.00116 0.00005 -0.00110 1.90491 A45 1.88318 0.00004 0.00038 0.00121 0.00157 1.88475 A46 1.76283 -0.00008 0.00062 -0.00229 -0.00173 1.76111 A47 1.99956 -0.00009 0.00003 0.00047 0.00052 2.00009 A48 2.00914 0.00002 -0.00031 0.00004 -0.00025 2.00889 A49 1.91613 0.00005 -0.00020 0.00228 0.00208 1.91821 A50 1.93308 -0.00003 0.00067 0.00179 0.00246 1.93555 A51 1.89749 -0.00004 0.00036 -0.00272 -0.00237 1.89512 A52 1.79395 0.00004 -0.00106 0.00077 -0.00031 1.79364 A53 2.02628 -0.00003 0.00068 -0.00075 -0.00006 2.02622 A54 1.89462 0.00002 -0.00048 -0.00103 -0.00150 1.89311 A55 1.96506 -0.00011 0.00057 0.00064 0.00123 1.96630 A56 1.94479 -0.00006 0.00044 0.00022 0.00069 1.94547 A57 1.94583 0.00003 -0.00051 -0.00100 -0.00152 1.94430 A58 1.79713 0.00012 0.00034 0.00017 0.00044 1.79757 A59 1.93106 0.00022 -0.00016 0.00047 0.00033 1.93139 A60 1.87267 -0.00021 -0.00066 -0.00046 -0.00110 1.87156 A61 1.89227 0.00000 0.00168 0.00335 0.00504 1.89731 A62 1.92825 -0.00023 -0.00039 -0.00433 -0.00473 1.92353 A63 1.90627 0.00010 -0.00015 -0.00216 -0.00232 1.90396 A64 1.97601 0.00048 -0.00069 0.00098 0.00031 1.97632 A65 1.87233 0.00012 -0.00034 0.00147 0.00109 1.87342 A66 1.88705 -0.00048 -0.00012 0.00070 0.00059 1.88764 A67 1.89664 -0.00037 -0.00046 -0.00209 -0.00255 1.89409 A68 1.90879 0.00012 0.00062 0.00047 0.00108 1.90987 A69 1.92232 0.00013 0.00052 -0.00003 0.00050 1.92282 A70 1.97686 0.00038 0.00031 0.00256 0.00291 1.97977 A71 1.81600 0.00005 -0.00091 -0.00048 -0.00144 1.81456 A72 1.94111 -0.00032 -0.00014 -0.00055 -0.00067 1.94044 A73 1.92217 0.00030 0.00002 0.00115 0.00117 1.92334 A74 1.86949 0.00025 -0.00028 -0.00039 -0.00067 1.86882 A75 1.93714 -0.00020 -0.00088 -0.00182 -0.00270 1.93443 A76 2.02047 -0.00070 0.00002 -0.00155 -0.00153 2.01894 A77 1.81562 0.00011 0.00037 0.00261 0.00296 1.81858 A78 1.89936 0.00022 0.00071 -0.00007 0.00065 1.90001 A79 1.88061 -0.00013 -0.00150 0.00081 -0.00069 1.87992 A80 1.86671 -0.00001 0.00129 -0.00053 0.00075 1.86745 A81 1.92421 0.00010 0.00019 0.00008 0.00029 1.92450 A82 2.03241 0.00010 0.00087 -0.00126 -0.00035 2.03206 A83 1.86012 0.00012 -0.00004 0.00049 0.00036 1.86048 A84 1.89918 -0.00017 -0.00082 0.00045 -0.00033 1.89884 A85 1.90537 -0.00010 0.00074 0.00100 0.00175 1.90711 A86 1.92657 0.00072 0.00171 0.00424 0.00596 1.93253 A87 1.84385 -0.00016 -0.00116 -0.00112 -0.00227 1.84158 A88 1.94866 -0.00025 -0.00162 -0.00098 -0.00260 1.94606 A89 1.90149 0.00043 0.00038 -0.00011 0.00026 1.90175 A90 1.93471 -0.00064 -0.00001 -0.00304 -0.00305 1.93166 A91 1.91493 -0.00019 -0.00024 -0.00147 -0.00171 1.91322 A92 1.92732 -0.00021 0.00015 -0.00040 -0.00025 1.92707 A93 1.85573 0.00023 0.00035 0.00110 0.00145 1.85718 A94 1.91574 0.00050 -0.00026 0.00329 0.00304 1.91878 A95 1.91052 -0.00002 0.00067 0.00010 0.00077 1.91130 A96 1.93873 -0.00032 -0.00065 -0.00274 -0.00339 1.93534 A97 1.93684 -0.00003 0.00007 -0.00009 -0.00002 1.93682 A98 2.07105 -0.00012 -0.00015 -0.00021 -0.00037 2.07068 A99 1.82994 -0.00029 0.00011 -0.00069 -0.00058 1.82936 A100 1.84432 0.00008 0.00020 0.00042 0.00059 1.84491 A101 2.22036 -0.00049 0.00162 0.00192 0.00347 2.22383 A102 2.17655 0.00042 0.00028 -0.00151 -0.00131 2.17524 A103 2.05530 0.00015 0.00018 0.00106 0.00119 2.05649 A104 2.10922 0.00061 -0.00050 0.00539 0.00480 2.11402 A105 2.10553 -0.00073 0.00004 -0.00260 -0.00267 2.10286 A106 2.05150 0.00024 0.00162 0.00257 0.00415 2.05565 A107 2.02453 0.00009 -0.00030 -0.00002 -0.00035 2.02418 A108 2.07699 -0.00037 0.00054 -0.00062 -0.00012 2.07688 A109 2.02835 -0.00004 -0.00073 -0.00076 -0.00151 2.02684 A110 2.00446 -0.00001 -0.00046 -0.00058 -0.00105 2.00341 A111 2.10244 0.00022 -0.00068 0.00079 0.00009 2.10253 A112 1.94139 0.00006 -0.00007 0.00091 0.00084 1.94223 A113 1.94906 0.00025 0.00028 0.00222 0.00250 1.95156 A114 1.99852 -0.00002 -0.00004 -0.00047 -0.00051 1.99801 A115 1.90606 0.00061 0.00060 0.00460 0.00520 1.91126 A116 1.93897 -0.00019 -0.00007 -0.00000 -0.00015 1.93882 A117 1.90383 -0.00030 -0.00180 -0.00216 -0.00410 1.89972 A118 1.85518 0.00020 0.00020 0.00199 0.00219 1.85737 A119 1.90228 -0.00008 -0.00075 0.00052 -0.00023 1.90205 A120 1.91998 0.00010 0.00086 -0.00005 0.00080 1.92078 A121 2.13827 -0.00022 0.00050 0.00079 0.00129 2.13956 A122 2.11395 0.00083 0.00126 0.00001 0.00127 2.11523 A123 2.11612 0.00105 -0.00023 0.00515 0.00492 2.12104 A124 2.21089 0.00073 -0.00032 0.00129 0.00097 2.21186 A125 1.80872 -0.00001 -0.00027 -0.00032 -0.00059 1.80812 A126 2.01177 0.00002 -0.00004 0.00019 0.00014 2.01192 A127 1.77994 -0.00003 0.00057 0.00024 0.00081 1.78075 A128 2.02083 0.00013 0.00008 0.00031 0.00039 2.02122 A129 1.78081 -0.00001 -0.00006 0.00003 -0.00003 1.78078 A130 2.02706 -0.00010 -0.00024 -0.00046 -0.00070 2.02636 A131 1.97189 0.00056 0.00132 0.00461 0.00593 1.97782 A132 1.88270 -0.00070 -0.00144 -0.00446 -0.00590 1.87680 A133 1.77674 -0.00028 0.00080 -0.00053 0.00028 1.77702 A134 2.03600 -0.00024 -0.00015 -0.00206 -0.00220 2.03379 A135 2.00830 -0.00011 -0.00102 -0.00158 -0.00260 2.00570 A136 1.75950 0.00075 0.00044 0.00385 0.00429 1.76379 A137 2.04507 -0.00006 -0.00030 -0.00108 -0.00139 2.04368 A138 1.76238 -0.00030 0.00092 0.00274 0.00366 1.76604 A139 1.72605 0.00016 -0.00161 -0.00118 -0.00279 1.72326 A140 2.06935 0.00033 0.00001 -0.00042 -0.00040 2.06894 A141 1.98963 -0.00001 0.00086 0.00304 0.00390 1.99354 A142 1.82417 -0.00018 -0.00013 -0.00353 -0.00366 1.82052 D1 3.12517 0.00010 -0.00097 0.00034 -0.00063 3.12453 D2 -0.02869 -0.00008 -0.00156 -0.00117 -0.00274 -0.03143 D3 -3.13517 -0.00012 0.00041 -0.00206 -0.00164 -3.13681 D4 0.01865 0.00005 0.00100 -0.00055 0.00045 0.01910 D5 -3.10082 -0.00017 -0.00150 -0.00725 -0.00875 -3.10957 D6 0.02520 -0.00009 -0.00048 -0.00042 -0.00090 0.02430 D7 3.09866 0.00018 0.00237 0.00799 0.01038 3.10904 D8 0.25589 0.00005 -0.00442 0.00547 0.00104 0.25692 D9 -0.02776 0.00010 0.00139 0.00137 0.00275 -0.02501 D10 -2.87054 -0.00003 -0.00540 -0.00116 -0.00659 -2.87713 D11 0.04918 -0.00004 0.00111 -0.00088 0.00023 0.04941 D12 -3.09456 0.00010 0.00257 0.00306 0.00562 -3.08894 D13 3.14047 -0.00011 0.00000 -0.00239 -0.00240 3.13807 D14 -0.00328 0.00002 0.00145 0.00155 0.00299 -0.00028 D15 -0.05664 -0.00000 -0.00168 -0.00101 -0.00269 -0.05933 D16 3.09735 -0.00014 -0.00169 -0.00419 -0.00588 3.09147 D17 -3.13406 0.00007 -0.00027 0.00085 0.00059 -3.13347 D18 0.01992 -0.00007 -0.00028 -0.00233 -0.00260 0.01732 D19 -0.01302 0.00004 -0.00063 -0.00072 -0.00135 -0.01437 D20 3.06718 -0.00004 -0.00198 -0.00252 -0.00451 3.06267 D21 -0.00782 0.00007 0.00041 0.00187 0.00228 -0.00553 D22 3.13640 -0.00010 -0.00136 -0.00294 -0.00430 3.13210 D23 0.01736 -0.00007 -0.00164 -0.00168 -0.00332 0.01404 D24 2.86976 -0.00015 0.00527 0.00150 0.00673 2.87649 D25 -3.12641 0.00007 -0.00017 0.00230 0.00214 -3.12427 D26 -0.27401 -0.00001 0.00674 0.00548 0.01219 -0.26182 D27 0.02748 -0.00000 0.00077 0.00165 0.00242 0.02991 D28 -3.12604 0.00013 0.00078 0.00471 0.00549 -3.12055 D29 -2.96347 0.00012 -0.00606 -0.00192 -0.00799 -2.97146 D30 -0.36019 0.00011 -0.00225 0.00254 0.00030 -0.35989 D31 0.19066 -0.00002 -0.00607 -0.00513 -0.01122 0.17945 D32 2.79394 -0.00003 -0.00226 -0.00068 -0.00293 2.79102 D33 0.02122 -0.00005 0.00087 -0.00053 0.00034 0.02156 D34 3.10754 -0.00003 0.00083 0.00161 0.00244 3.10997 D35 -3.09536 -0.00008 0.00139 -0.00350 -0.00210 -3.09746 D36 -0.00904 -0.00006 0.00135 -0.00136 -0.00000 -0.00904 D37 -0.94442 -0.00003 -0.00171 0.00245 0.00075 -0.94367 D38 1.05943 -0.00005 -0.00182 0.00218 0.00036 1.05979 D39 -3.07888 0.00003 -0.00171 0.00348 0.00177 -3.07712 D40 2.17217 0.00001 -0.00223 0.00542 0.00318 2.17535 D41 -2.10717 -0.00001 -0.00235 0.00514 0.00280 -2.10437 D42 0.03770 0.00007 -0.00223 0.00644 0.00420 0.04191 D43 3.07205 0.00002 0.00111 -0.00405 -0.00295 3.06910 D44 -0.24193 0.00014 -0.00075 0.02070 0.01998 -0.22194 D45 -0.01815 -0.00001 0.00114 -0.00614 -0.00501 -0.02316 D46 2.95106 0.00011 -0.00072 0.01861 0.01792 2.96898 D47 0.00774 0.00005 -0.00178 0.00229 0.00051 0.00825 D48 -3.13709 -0.00000 -0.00126 -0.00100 -0.00225 -3.13934 D49 -3.11592 -0.00002 0.00098 0.00089 0.00187 -3.11406 D50 0.02243 -0.00007 0.00150 -0.00240 -0.00089 0.02154 D51 -3.11295 0.00001 0.00010 0.00670 0.00679 -3.10617 D52 0.20064 -0.00024 0.00203 -0.01882 -0.01676 0.18388 D53 0.01113 0.00008 -0.00259 0.00807 0.00547 0.01661 D54 -2.95846 -0.00018 -0.00065 -0.01746 -0.01808 -2.97653 D55 3.13634 0.00019 0.00203 0.01217 0.01420 -3.13265 D56 0.02914 -0.00005 0.00392 0.00380 0.00772 0.03687 D57 -0.00200 0.00024 0.00151 0.01548 0.01699 0.01499 D58 -3.10919 0.00001 0.00340 0.00711 0.01051 -3.09869 D59 -2.16997 -0.00001 0.00075 -0.00475 -0.00400 -2.17397 D60 2.08697 -0.00005 0.00121 -0.00476 -0.00355 2.08343 D61 -0.04382 0.00000 0.00086 -0.00459 -0.00374 -0.04756 D62 0.96818 -0.00007 0.00130 -0.00824 -0.00694 0.96125 D63 -1.05805 -0.00011 0.00176 -0.00825 -0.00649 -1.06454 D64 3.09434 -0.00005 0.00141 -0.00808 -0.00668 3.08766 D65 2.95108 0.00005 -0.00028 -0.00112 -0.00140 2.94969 D66 0.38830 -0.00023 0.00337 0.00011 0.00347 0.39177 D67 -0.22380 0.00029 -0.00212 0.00700 0.00488 -0.21892 D68 -2.78659 0.00001 0.00153 0.00823 0.00975 -2.77683 D69 -0.59165 0.00008 -0.00250 0.00685 0.00435 -0.58730 D70 -2.64932 0.00007 -0.00263 0.00336 0.00074 -2.64858 D71 1.56869 0.00004 -0.00167 0.00450 0.00283 1.57152 D72 1.48176 0.00009 -0.00416 0.00605 0.00189 1.48365 D73 -0.57591 0.00008 -0.00429 0.00256 -0.00172 -0.57763 D74 -2.64108 0.00004 -0.00333 0.00370 0.00037 -2.64071 D75 -2.78146 0.00011 -0.00340 0.00515 0.00175 -2.77971 D76 1.44406 0.00011 -0.00352 0.00166 -0.00186 1.44220 D77 -0.62112 0.00007 -0.00256 0.00280 0.00023 -0.62088 D78 -1.83090 0.00011 0.00582 0.00549 0.01131 -1.81960 D79 0.31525 0.00015 0.00608 0.00304 0.00913 0.32438 D80 2.39563 -0.00007 0.00530 0.00547 0.01078 2.40640 D81 2.39336 0.00006 0.00641 0.00422 0.01062 2.40399 D82 -1.74367 0.00010 0.00667 0.00178 0.00844 -1.73522 D83 0.33671 -0.00012 0.00588 0.00421 0.01010 0.34680 D84 0.31679 0.00017 0.00613 0.00572 0.01185 0.32864 D85 2.46294 0.00021 0.00639 0.00328 0.00967 2.47261 D86 -1.73987 -0.00001 0.00561 0.00571 0.01132 -1.72855 D87 -0.82332 -0.00005 -0.00518 -0.01181 -0.01699 -0.84030 D88 1.36030 -0.00006 -0.00427 -0.00986 -0.01411 1.34619 D89 -2.97627 -0.00009 -0.00456 -0.01060 -0.01518 -2.99146 D90 0.62617 0.00003 -0.00328 0.00696 0.00367 0.62984 D91 -1.47037 0.00008 -0.00431 0.00626 0.00195 -1.46842 D92 2.81653 0.00016 -0.00366 0.00650 0.00285 2.81938 D93 2.63042 0.00007 -0.00415 0.00609 0.00192 2.63234 D94 0.53388 0.00012 -0.00517 0.00539 0.00020 0.53408 D95 -1.46240 0.00021 -0.00452 0.00563 0.00110 -1.46130 D96 -1.48238 -0.00001 -0.00409 0.00482 0.00072 -1.48166 D97 2.70427 0.00004 -0.00511 0.00413 -0.00100 2.70327 D98 0.70799 0.00012 -0.00447 0.00436 -0.00010 0.70788 D99 -2.94334 -0.00009 -0.00180 -0.00707 -0.00888 -2.95222 D100 -0.81833 0.00005 -0.00114 -0.00626 -0.00740 -0.82573 D101 1.29194 -0.00009 -0.00173 -0.00583 -0.00757 1.28437 D102 1.34135 -0.00013 -0.00212 -0.00641 -0.00854 1.33281 D103 -2.81682 0.00001 -0.00146 -0.00560 -0.00706 -2.82388 D104 -0.70655 -0.00013 -0.00205 -0.00518 -0.00722 -0.71377 D105 -0.82250 0.00003 -0.00242 -0.00542 -0.00785 -0.83035 D106 1.30251 0.00017 -0.00175 -0.00461 -0.00637 1.29614 D107 -2.87041 0.00002 -0.00235 -0.00419 -0.00653 -2.87694 D108 2.36031 -0.00007 -0.00214 0.01473 0.01259 2.37290 D109 -1.80599 -0.00003 -0.00132 0.01638 0.01508 -1.79091 D110 0.22715 -0.00019 -0.00071 0.01372 0.01299 0.24014 D111 2.78738 -0.00013 0.00271 -0.01218 -0.00946 2.77792 D112 0.66393 -0.00018 0.00305 -0.01144 -0.00839 0.65554 D113 -1.41884 -0.00015 0.00190 -0.01230 -0.01040 -1.42925 D114 -1.45013 -0.00007 0.00221 -0.00831 -0.00611 -1.45624 D115 2.70960 -0.00012 0.00254 -0.00757 -0.00503 2.70456 D116 0.62682 -0.00009 0.00140 -0.00843 -0.00705 0.61978 D117 0.70540 -0.00007 0.00218 -0.00927 -0.00709 0.69830 D118 -1.41806 -0.00012 0.00251 -0.00853 -0.00602 -1.42408 D119 2.78235 -0.00009 0.00136 -0.00939 -0.00803 2.77432 D120 1.22622 0.00012 0.00131 0.00061 0.00192 1.22814 D121 -0.94375 0.00011 0.00078 0.00036 0.00113 -0.94262 D122 -2.95279 0.00006 0.00205 0.00056 0.00262 -2.95017 D123 1.91011 -0.00010 0.01004 -0.00587 0.00418 1.91430 D124 -0.18570 -0.00006 0.00894 -0.00498 0.00397 -0.18173 D125 -2.30794 0.00001 0.00947 -0.00511 0.00436 -2.30358 D126 -2.26263 -0.00019 0.01114 -0.00489 0.00626 -2.25637 D127 1.92474 -0.00014 0.01004 -0.00400 0.00604 1.93078 D128 -0.19750 -0.00007 0.01057 -0.00414 0.00643 -0.19106 D129 -0.22442 0.00003 0.01084 -0.00447 0.00638 -0.21804 D130 -2.32023 0.00007 0.00974 -0.00358 0.00616 -2.31407 D131 1.84072 0.00014 0.01027 -0.00371 0.00655 1.84727 D132 1.46889 0.00015 0.00051 -0.01322 -0.01271 1.45618 D133 -0.73227 0.00009 0.00028 -0.01367 -0.01343 -0.74570 D134 -2.68041 -0.00005 0.00030 -0.01386 -0.01353 -2.69394 D135 0.88019 0.00019 0.00184 0.00632 0.00816 0.88834 D136 3.00298 0.00040 0.00288 0.00988 0.01275 3.01573 D137 -1.15668 0.00033 0.00223 0.00694 0.00917 -1.14751 D138 -1.24594 0.00001 0.00043 0.00447 0.00489 -1.24105 D139 0.87685 0.00022 0.00147 0.00803 0.00948 0.88634 D140 3.00038 0.00015 0.00082 0.00509 0.00590 3.00628 D141 2.96537 -0.00012 0.00135 0.00157 0.00294 2.96830 D142 -1.19503 0.00009 0.00239 0.00513 0.00753 -1.18750 D143 0.92850 0.00002 0.00174 0.00219 0.00395 0.93245 D144 -1.99194 -0.00014 -0.00724 -0.01408 -0.02131 -2.01325 D145 0.05557 -0.00001 -0.00552 -0.01044 -0.01597 0.03961 D146 2.19225 0.00037 -0.00661 -0.00801 -0.01461 2.17763 D147 -2.75298 0.00013 0.00188 0.02703 0.02890 -2.72408 D148 1.41680 0.00018 0.00224 0.02697 0.02921 1.44602 D149 -0.69850 0.00008 0.00200 0.02644 0.02843 -0.67007 D150 1.41202 0.00026 0.00181 0.02764 0.02943 1.44145 D151 -0.70139 0.00031 0.00218 0.02758 0.02974 -0.67165 D152 -2.81669 0.00021 0.00193 0.02704 0.02896 -2.78773 D153 -0.62597 0.00017 0.00286 0.02695 0.02982 -0.59615 D154 -2.73938 0.00021 0.00323 0.02689 0.03013 -2.70924 D155 1.42851 0.00011 0.00298 0.02635 0.02935 1.45786 D156 -1.41542 0.00038 0.00960 0.00532 0.01491 -1.40051 D157 0.61460 0.00003 0.00882 0.00263 0.01141 0.62601 D158 2.74864 0.00035 0.00855 0.00511 0.01365 2.76229 D159 -3.02686 0.00015 0.00653 0.01606 0.02259 -3.00427 D160 0.46675 0.00010 -0.00153 0.01262 0.01107 0.47782 D161 -0.87550 0.00025 0.00635 0.01619 0.02255 -0.85295 D162 2.61811 0.00020 -0.00171 0.01275 0.01104 2.62915 D163 1.16083 0.00012 0.00734 0.01849 0.02584 1.18666 D164 -1.62875 0.00007 -0.00072 0.01506 0.01432 -1.61443 D165 1.63415 0.00034 0.00216 0.01340 0.01556 1.64970 D166 -0.43256 0.00002 0.00236 0.01146 0.01382 -0.41874 D167 -2.59596 0.00066 0.00174 0.01182 0.01356 -2.58241 D168 3.03561 0.00000 0.02013 -0.02327 -0.00314 3.03247 D169 -0.28333 0.00021 0.01821 0.00259 0.02081 -0.26252 D170 -1.14432 -0.00010 0.01972 -0.02344 -0.00369 -1.14801 D171 1.81992 0.00011 0.01780 0.00242 0.02026 1.84018 D172 0.95717 -0.00002 0.01962 -0.02331 -0.00372 0.95345 D173 -2.36177 0.00019 0.01771 0.00255 0.02023 -2.34154 D174 1.77812 -0.00001 -0.01391 0.00222 -0.01169 1.76643 D175 -0.25817 0.00003 -0.01220 0.00095 -0.01123 -0.26940 D176 -2.46296 -0.00007 -0.01273 0.00190 -0.01082 -2.47378 D177 2.58860 0.00005 -0.00473 -0.00705 -0.01178 2.57682 D178 0.54355 0.00003 -0.00517 -0.00757 -0.01274 0.53081 D179 -1.60741 0.00047 -0.00338 -0.00427 -0.00764 -1.61506 D180 -2.12811 0.00023 0.00503 0.00959 0.01462 -2.11350 D181 -0.06078 0.00013 0.00529 0.00852 0.01381 -0.04697 D182 2.05758 0.00053 0.00499 0.01094 0.01593 2.07351 D183 2.74466 0.00013 0.00207 0.00782 0.00989 2.75454 D184 0.51854 -0.00004 0.00221 0.00754 0.00975 0.52829 D185 -1.69354 0.00010 0.00211 0.00783 0.00994 -1.68361 D186 -1.58622 -0.00002 0.00101 0.00102 0.00203 -1.58418 D187 0.63424 0.00008 0.00079 0.00122 0.00201 0.63625 D188 2.85264 0.00003 0.00050 0.00085 0.00134 2.85399 D189 2.83197 -0.00058 -0.00653 -0.00423 -0.01076 2.82121 D190 0.55528 -0.00011 -0.00617 -0.00138 -0.00754 0.54774 D191 -1.28756 -0.00060 -0.00653 -0.00401 -0.01053 -1.29810 D192 -0.12734 0.00002 0.00399 0.01659 0.02058 -0.10677 D193 -2.40187 -0.00012 0.00342 0.01559 0.01900 -2.38287 D194 2.01754 0.00009 0.00375 0.01895 0.02270 2.04024 D195 -3.08638 0.00031 0.00047 0.01055 0.01102 -3.07536 D196 -1.21970 0.00028 0.00032 0.01029 0.01061 -1.20908 D197 0.99468 0.00037 0.00024 0.01041 0.01065 1.00532 D198 1.87907 0.00017 0.00850 0.01114 0.01964 1.89871 D199 -0.36154 0.00022 0.00808 0.01043 0.01850 -0.34303 D200 -2.54920 -0.00005 0.00913 0.01075 0.01988 -2.52932 D201 2.79145 0.00023 -0.00517 -0.02689 -0.03206 2.75939 D202 0.53229 0.00034 -0.00557 -0.02753 -0.03309 0.49920 D203 -1.70636 0.00027 -0.00664 -0.02821 -0.03485 -1.74121 D204 -2.52085 -0.00016 -0.00130 -0.01391 -0.01521 -2.53606 D205 -0.38194 0.00027 0.00033 -0.00946 -0.00913 -0.39108 D206 1.82428 0.00044 -0.00013 -0.01017 -0.01031 1.81398 D207 -3.01861 0.00024 -0.00295 0.00056 -0.00238 -3.02100 D208 -0.83440 0.00026 -0.00394 0.00002 -0.00392 -0.83832 D209 1.45181 0.00054 -0.00341 -0.00118 -0.00459 1.44722 Item Value Threshold Converged? Maximum Force 0.001850 0.002500 YES RMS Force 0.000265 0.001667 YES Maximum Displacement 0.114797 0.010000 NO RMS Displacement 0.024832 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.190167 -4.448030 -4.002245 2 1 0 -1.724861 -0.683448 1.201270 3 1 0 7.395994 0.681346 3.330689 4 1 0 5.271303 1.142926 2.229098 5 1 0 6.101965 -1.533301 -0.886849 6 1 0 9.114832 -0.349203 1.723774 7 1 0 8.331381 -1.641555 2.609569 8 1 0 -5.615220 1.337105 0.947478 9 1 0 2.855605 0.870230 2.491046 10 1 0 -3.937056 -0.319045 1.356763 11 1 0 3.496073 -1.351200 1.816677 12 1 0 -4.969274 1.697757 -1.770888 13 1 0 1.854649 1.273268 -0.368367 14 1 0 -4.432701 -1.527379 -1.410699 15 1 0 4.166374 -0.539402 -0.830076 16 1 0 -4.260577 3.356200 -0.105002 17 1 0 -3.156969 2.189661 0.670015 18 1 0 3.187117 3.374824 1.361391 19 1 0 1.449309 3.017255 1.566207 20 1 0 1.888309 -4.353933 -2.222537 21 1 0 1.877816 -3.214951 -0.911345 22 1 0 10.136725 -3.476414 -0.191743 23 1 0 9.850954 -2.610593 1.261397 24 1 0 -7.234780 0.084058 0.057570 25 1 0 0.407030 0.638601 1.244634 26 1 0 1.334405 -1.525373 0.540961 27 6 0 -1.786371 -3.942290 -3.127552 28 6 0 -1.590108 -1.386599 0.393360 29 6 0 -0.740881 -2.783160 -0.979132 30 6 0 -2.048058 -2.576430 -1.417201 31 6 0 0.065783 -3.622977 -1.779484 32 6 0 7.138224 0.142906 2.423440 33 6 0 5.961916 0.404595 1.841471 34 6 0 6.423047 -1.095259 0.052371 35 6 0 7.635311 -1.422485 0.554031 36 6 0 8.440243 -2.368888 -0.255478 37 6 0 8.138670 -0.843680 1.866477 38 6 0 -5.404899 0.685379 0.086894 39 6 0 2.329065 0.516036 1.592291 40 6 0 -4.608982 -0.574484 0.530865 41 6 0 3.077318 -0.711904 1.028141 42 6 0 -4.413401 1.342408 -0.896813 43 6 0 2.534910 1.529718 0.455105 44 6 0 -3.813726 -0.934701 -0.729974 45 6 0 4.200138 -0.069080 0.158529 46 6 0 -3.618759 2.488408 -0.275479 47 6 0 2.296357 2.966973 0.877629 48 7 0 -2.633486 -3.128771 -2.482966 49 7 0 -0.502103 -4.209937 -2.853342 50 7 0 -0.481815 -2.036954 0.160981 51 7 0 -2.599599 -1.674296 -0.510969 52 7 0 5.554316 -0.210406 0.648121 53 7 0 1.368946 -3.865751 -1.505871 54 7 0 9.673732 -2.705737 0.271618 55 8 0 -7.005342 -3.162289 2.133934 56 8 0 -5.685471 -1.404549 3.370280 57 8 0 -0.892398 1.429116 -2.405543 58 8 0 1.077544 5.757710 -1.460490 59 8 0 8.076986 -2.818969 -1.341697 60 8 0 -7.627899 -0.651906 1.776842 61 8 0 -0.713998 1.672710 0.147916 62 8 0 -0.081066 4.988186 0.769932 63 8 0 -3.486532 0.328591 -1.310612 64 8 0 3.889295 1.328139 0.055154 65 8 0 -6.579579 0.367248 -0.613996 66 8 0 0.986969 0.274785 1.941501 67 8 0 2.241774 -1.448219 0.156186 68 8 0 -5.391876 -1.711953 0.914183 69 8 0 -2.584411 2.943553 -1.181309 70 8 0 2.033402 3.811497 -0.279387 71 8 0 -0.217841 3.653953 -1.489969 72 15 0 -6.537974 -1.633441 2.027424 73 15 0 -1.099981 2.343953 -1.114453 74 15 0 0.654999 4.589283 -0.445861 75 1 0 -7.790652 -3.330110 1.586238 76 1 0 -6.240943 -1.082535 4.100433 77 1 0 -1.384602 1.722383 -3.190011 78 1 0 0.691103 6.599152 -1.165478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0787677 0.0303753 0.0254166 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7624.7338626435 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64211508 A.U. after 11 cycles Convg = 0.7967D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001609116 RMS 0.000192194 Step number 64 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.18321 0.00146 0.00270 0.00278 0.00395 Eigenvalues --- 0.00620 0.00685 0.00718 0.00968 0.01248 Eigenvalues --- 0.01280 0.01306 0.01539 0.01697 0.01795 Eigenvalues --- 0.01854 0.01984 0.02048 0.02154 0.02230 Eigenvalues --- 0.02262 0.02286 0.02340 0.02404 0.02453 Eigenvalues --- 0.02531 0.02569 0.02580 0.02617 0.02717 Eigenvalues --- 0.02874 0.02959 0.03051 0.03096 0.03189 Eigenvalues --- 0.03495 0.03544 0.03625 0.03736 0.03915 Eigenvalues --- 0.04142 0.04224 0.04416 0.04512 0.04680 Eigenvalues --- 0.04756 0.04916 0.05024 0.05046 0.05052 Eigenvalues --- 0.05129 0.05176 0.05244 0.05433 0.05497 Eigenvalues --- 0.05590 0.05614 0.05696 0.05724 0.05747 Eigenvalues --- 0.05951 0.06007 0.06090 0.06290 0.06391 Eigenvalues --- 0.06539 0.06906 0.07078 0.07116 0.07598 Eigenvalues --- 0.07840 0.08023 0.08454 0.08508 0.08734 Eigenvalues --- 0.09992 0.10129 0.10666 0.11147 0.11435 Eigenvalues --- 0.12023 0.12077 0.12650 0.13722 0.13881 Eigenvalues --- 0.14238 0.14441 0.14582 0.14975 0.15283 Eigenvalues --- 0.15404 0.15441 0.15589 0.15866 0.15947 Eigenvalues --- 0.15973 0.15995 0.15999 0.16000 0.16004 Eigenvalues --- 0.16016 0.16041 0.16090 0.16182 0.16342 Eigenvalues --- 0.16617 0.16873 0.16965 0.17269 0.18223 Eigenvalues --- 0.18873 0.18949 0.19413 0.19634 0.19899 Eigenvalues --- 0.20387 0.20610 0.20842 0.21102 0.21530 Eigenvalues --- 0.21898 0.21975 0.22236 0.23000 0.23367 Eigenvalues --- 0.23404 0.23588 0.23638 0.23984 0.24280 Eigenvalues --- 0.24770 0.24909 0.24970 0.25029 0.25072 Eigenvalues --- 0.25229 0.25355 0.25698 0.25975 0.26568 Eigenvalues --- 0.27047 0.27626 0.28086 0.28401 0.28675 Eigenvalues --- 0.29687 0.30293 0.30925 0.33834 0.33927 Eigenvalues --- 0.34066 0.34093 0.34136 0.34241 0.34251 Eigenvalues --- 0.34316 0.34344 0.34347 0.34413 0.34475 Eigenvalues --- 0.34529 0.34570 0.34689 0.36275 0.36977 Eigenvalues --- 0.37082 0.38481 0.39046 0.39515 0.39926 Eigenvalues --- 0.40300 0.41534 0.41732 0.42693 0.43207 Eigenvalues --- 0.44004 0.44386 0.44824 0.47640 0.48415 Eigenvalues --- 0.48586 0.49035 0.49786 0.50210 0.50420 Eigenvalues --- 0.50708 0.50917 0.51322 0.51806 0.52563 Eigenvalues --- 0.53069 0.53356 0.53545 0.55012 0.55451 Eigenvalues --- 0.55918 0.56291 0.56693 0.57606 0.59426 Eigenvalues --- 0.60740 0.60884 0.61152 0.61695 0.61980 Eigenvalues --- 0.63634 0.65966 0.71040 0.74718 0.76764 Eigenvalues --- 0.76848 0.76946 0.78040 0.82407 0.91093 Eigenvalues --- 0.92532 0.94142 0.94621 0.96264 0.99154 Eigenvalues --- 0.99276 0.99597 0.99983 1.00695 1.01288 Eigenvalues --- 1.89374 5.49335 17.240131000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.183207 Eigenvector: 1 R1 -0.00512 R2 -0.00061 R3 -0.00709 R4 -0.00823 R5 -0.00097 R6 0.00201 R7 -0.00182 R8 0.00697 R9 -0.01291 R10 0.00275 R11 0.00833 R12 -0.00093 R13 0.00449 R14 0.00146 R15 0.00058 R16 0.00535 R17 -0.00062 R18 -0.00195 R19 0.00002 R20 -0.00340 R21 -0.00633 R22 -0.00798 R23 -0.00937 R24 0.00247 R25 -0.00713 R26 -0.01909 R27 0.00163 R28 0.00240 R29 -0.00228 R30 0.00941 R31 0.00150 R32 -0.00891 R33 -0.00604 R34 0.00373 R35 -0.00955 R36 -0.00024 R37 0.00863 R38 0.00177 R39 0.00073 R40 -0.00465 R41 -0.00314 R42 -0.00675 R43 -0.00472 R44 0.00170 R45 -0.01595 R46 0.00401 R47 0.00193 R48 0.00022 R49 0.00016 R50 -0.01747 R51 -0.00137 R52 -0.04091 R53 0.02436 R54 -0.01574 R55 0.00182 R56 0.01202 R57 -0.03208 R58 -0.00044 R59 -0.02488 R60 -0.01688 R61 0.00039 R62 -0.00151 R63 -0.02356 R64 0.00391 R65 -0.03479 R66 0.01442 R67 -0.00124 R68 -0.00258 R69 -0.00465 R70 -0.00805 R71 0.00580 R72 -0.00354 R73 -0.00839 R74 -0.00938 R75 -0.00531 R76 -0.00417 R77 -0.00388 R78 0.01716 R79 -0.00286 R80 -0.00773 R81 0.00738 R82 0.02044 A1 -0.00105 A2 0.00039 A3 0.00007 A4 -0.00469 A5 0.01004 A6 -0.00585 A7 0.00672 A8 0.00409 A9 -0.01343 A10 -0.00761 A11 -0.00355 A12 0.01121 A13 0.00006 A14 -0.01400 A15 0.01406 A16 0.00405 A17 0.00279 A18 -0.00694 A19 -0.00772 A20 0.00843 A21 -0.00111 A22 0.01524 A23 -0.01091 A24 -0.00389 A25 0.01020 A26 -0.00198 A27 -0.00816 A28 0.00606 A29 -0.00476 A30 -0.00149 A31 0.00238 A32 -0.00375 A33 0.00025 A34 0.00046 A35 -0.00475 A36 0.00513 A37 -0.00531 A38 -0.00920 A39 0.00515 A40 0.00121 A41 0.02417 A42 -0.01706 A43 0.01026 A44 0.01819 A45 -0.04631 A46 -0.01438 A47 0.00068 A48 0.03558 A49 0.02339 A50 0.01757 A51 0.00700 A52 -0.01138 A53 -0.03763 A54 0.00187 A55 0.00018 A56 -0.01207 A57 0.00185 A58 -0.02494 A59 0.02701 A60 0.00656 A61 -0.00539 A62 0.01998 A63 -0.00831 A64 0.00272 A65 -0.00372 A66 -0.00642 A67 -0.02099 A68 -0.01172 A69 -0.00079 A70 0.00277 A71 0.00835 A72 0.02244 A73 -0.01522 A74 -0.00794 A75 0.03201 A76 0.05844 A77 -0.00662 A78 -0.05995 A79 -0.01759 A80 -0.01283 A81 0.00736 A82 -0.01162 A83 0.02025 A84 0.01505 A85 -0.00084 A86 -0.00506 A87 0.05411 A88 0.00009 A89 -0.01692 A90 -0.02874 A91 0.00425 A92 0.01229 A93 -0.04926 A94 -0.04599 A95 0.01576 A96 0.06338 A97 0.00136 A98 -0.00216 A99 0.00166 A100 0.00445 A101 -0.01825 A102 0.00897 A103 0.00845 A104 0.00190 A105 -0.01179 A106 -0.01461 A107 0.00374 A108 -0.01504 A109 0.01502 A110 0.01211 A111 0.01171 A112 0.00656 A113 0.00103 A114 -0.00321 A115 -0.01832 A116 0.00436 A117 -0.03248 A118 0.01428 A119 -0.01912 A120 0.04341 A121 -0.00639 A122 -0.08602 A123 0.05162 A124 0.05214 A125 0.01916 A126 -0.00529 A127 -0.01490 A128 -0.00976 A129 0.00619 A130 0.00637 A131 -0.01680 A132 0.02489 A133 0.00557 A134 -0.01109 A135 0.04212 A136 -0.04429 A137 0.00347 A138 -0.05040 A139 -0.01668 A140 0.00180 A141 -0.04349 A142 0.11184 D1 0.02296 D2 -0.03089 D3 -0.02455 D4 0.02910 D5 0.03040 D6 -0.04191 D7 -0.05383 D8 -0.03891 D9 0.01683 D10 0.03175 D11 0.01755 D12 0.00172 D13 -0.02628 D14 -0.04211 D15 -0.01998 D16 -0.03531 D17 0.03495 D18 0.01962 D19 0.05165 D20 -0.00080 D21 0.00609 D22 0.02539 D23 0.01598 D24 -0.00415 D25 -0.00000 D26 -0.02013 D27 -0.00035 D28 0.01427 D29 0.05335 D30 -0.00068 D31 0.03791 D32 -0.01612 D33 -0.00087 D34 -0.01014 D35 0.00441 D36 -0.00486 D37 0.01460 D38 0.01562 D39 0.01339 D40 0.00934 D41 0.01035 D42 0.00812 D43 -0.00994 D44 -0.02176 D45 -0.00090 D46 -0.01272 D47 0.01953 D48 0.03032 D49 -0.00886 D50 0.00192 D51 -0.02563 D52 -0.01509 D53 0.00234 D54 0.01287 D55 -0.00856 D56 -0.00061 D57 -0.01944 D58 -0.01149 D59 -0.00564 D60 -0.00584 D61 -0.00674 D62 0.00589 D63 0.00569 D64 0.00479 D65 0.03214 D66 -0.04079 D67 0.02439 D68 -0.04854 D69 0.01484 D70 -0.00994 D71 0.01503 D72 0.00253 D73 -0.02225 D74 0.00273 D75 -0.00636 D76 -0.03114 D77 -0.00617 D78 -0.00234 D79 0.02122 D80 0.01239 D81 0.00722 D82 0.03078 D83 0.02195 D84 -0.01368 D85 0.00988 D86 0.00105 D87 -0.04114 D88 -0.02537 D89 -0.02122 D90 0.01410 D91 0.04386 D92 0.03779 D93 0.03157 D94 0.06133 D95 0.05526 D96 0.06575 D97 0.09551 D98 0.08944 D99 -0.05770 D100 -0.08589 D101 -0.05152 D102 -0.06918 D103 -0.09737 D104 -0.06300 D105 -0.07951 D106 -0.10770 D107 -0.07333 D108 -0.19682 D109 -0.21724 D110 -0.20943 D111 -0.03900 D112 -0.05896 D113 -0.01264 D114 -0.01008 D115 -0.03004 D116 0.01628 D117 -0.05920 D118 -0.07916 D119 -0.03284 D120 -0.01738 D121 -0.02651 D122 0.00904 D123 -0.04890 D124 -0.01128 D125 -0.03869 D126 -0.06970 D127 -0.03208 D128 -0.05948 D129 -0.04812 D130 -0.01050 D131 -0.03790 D132 0.05847 D133 0.03628 D134 0.04901 D135 0.09281 D136 0.08826 D137 0.04686 D138 0.08317 D139 0.07862 D140 0.03721 D141 0.09046 D142 0.08590 D143 0.04450 D144 0.00505 D145 -0.00784 D146 -0.01047 D147 0.12116 D148 0.13793 D149 0.10723 D150 0.15468 D151 0.17145 D152 0.14075 D153 0.12699 D154 0.14376 D155 0.11306 D156 0.03323 D157 0.01298 D158 0.03358 D159 -0.10316 D160 -0.08366 D161 -0.08925 D162 -0.06976 D163 -0.10376 D164 -0.08427 D165 -0.01204 D166 -0.00616 D167 -0.03944 D168 0.07386 D169 0.06348 D170 0.03393 D171 0.02355 D172 0.06418 D173 0.05381 D174 0.02531 D175 0.03095 D176 0.02285 D177 -0.08910 D178 -0.10848 D179 -0.07842 D180 -0.11270 D181 -0.12706 D182 -0.13301 D183 0.00851 D184 0.00968 D185 0.01603 D186 -0.00658 D187 -0.00484 D188 0.00188 D189 -0.03909 D190 -0.03188 D191 0.00672 D192 -0.10354 D193 -0.06599 D194 -0.16734 D195 0.11780 D196 0.13564 D197 0.13195 D198 0.05500 D199 0.06484 D200 0.05133 D201 0.18245 D202 0.22027 D203 0.17817 D204 0.08494 D205 0.09123 D206 0.07009 D207 -0.03605 D208 -0.06471 D209 -0.00264 Cosine: 0.370 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14510 -0.03218 -0.12579 0.05712 -0.03887 DIIS coeff's: 0.01416 -0.01956 Cosine: 0.634 > 0.500 Length: 1.485 GDIIS step was calculated using 7 of the last 64 vectors. Iteration 1 RMS(Cart)= 0.03424204 RMS(Int)= 0.00032190 Iteration 2 RMS(Cart)= 0.00069251 RMS(Int)= 0.00002726 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002726 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05617 0.00006 -0.00004 0.00010 0.00007 2.05623 R2 2.03994 -0.00002 0.00005 0.00001 0.00006 2.04000 R3 2.05230 0.00009 -0.00005 0.00012 0.00008 2.05238 R4 2.04609 0.00006 0.00008 0.00031 0.00038 2.04647 R5 2.05025 -0.00000 -0.00014 -0.00020 -0.00034 2.04991 R6 2.08536 -0.00001 0.00005 0.00001 0.00006 2.08542 R7 2.09234 -0.00004 -0.00001 -0.00011 -0.00012 2.09221 R8 2.07834 0.00001 0.00005 -0.00000 0.00005 2.07839 R9 2.07909 -0.00013 0.00006 -0.00039 -0.00033 2.07876 R10 2.06909 0.00002 -0.00013 -0.00012 -0.00025 2.06884 R11 2.07512 0.00008 -0.00004 0.00010 0.00006 2.07519 R12 2.06947 0.00006 -0.00007 0.00015 0.00009 2.06956 R13 2.07580 -0.00010 0.00018 -0.00015 0.00003 2.07583 R14 2.06818 -0.00003 0.00002 -0.00008 -0.00006 2.06812 R15 2.06982 -0.00014 -0.00013 -0.00050 -0.00063 2.06919 R16 2.06496 0.00009 -0.00029 0.00007 -0.00021 2.06474 R17 2.06703 -0.00004 0.00011 0.00002 0.00013 2.06717 R18 2.06475 0.00001 0.00003 0.00005 0.00008 2.06483 R19 2.06505 0.00003 0.00008 0.00011 0.00018 2.06523 R20 1.91009 0.00011 -0.00002 0.00013 0.00011 1.91021 R21 1.92339 -0.00003 -0.00006 -0.00001 -0.00006 1.92333 R22 1.91134 -0.00006 0.00003 -0.00009 -0.00006 1.91128 R23 1.90864 -0.00005 0.00010 -0.00002 0.00008 1.90872 R24 1.85201 0.00002 -0.00008 0.00006 -0.00002 1.85200 R25 1.84606 0.00006 0.00008 0.00012 0.00020 1.84625 R26 1.86818 -0.00053 -0.00009 -0.00081 -0.00090 1.86728 R27 2.53174 0.00002 -0.00006 -0.00009 -0.00015 2.53160 R28 2.53264 0.00008 0.00009 0.00009 0.00018 2.53281 R29 2.46772 -0.00018 0.00022 0.00013 0.00036 2.46808 R30 2.61824 0.00000 -0.00027 -0.00027 -0.00055 2.61770 R31 2.63436 0.00012 -0.00012 0.00012 -0.00000 2.63436 R32 2.67018 -0.00005 -0.00000 0.00028 0.00028 2.67046 R33 2.62107 0.00004 -0.00019 -0.00004 -0.00023 2.62084 R34 2.52380 0.00003 -0.00005 0.00003 -0.00002 2.52378 R35 2.63161 0.00004 -0.00003 -0.00003 -0.00006 2.63155 R36 2.54951 0.00000 0.00001 0.00006 0.00007 2.54958 R37 2.55780 0.00043 -0.00022 0.00021 -0.00001 2.55779 R38 2.52889 -0.00001 0.00004 -0.00014 -0.00010 2.52879 R39 2.85621 0.00003 -0.00002 0.00007 0.00004 2.85625 R40 2.65131 -0.00045 0.00009 -0.00075 -0.00066 2.65065 R41 2.55520 0.00021 -0.00006 0.00033 0.00028 2.55548 R42 2.59971 -0.00012 0.00006 0.00004 0.00011 2.59983 R43 2.80222 -0.00031 -0.00015 -0.00075 -0.00090 2.80131 R44 2.87269 -0.00003 -0.00011 -0.00002 -0.00013 2.87256 R45 2.61356 -0.00039 0.00060 -0.00014 0.00047 2.61403 R46 2.32552 0.00024 -0.00009 0.00022 0.00013 2.32565 R47 2.93842 -0.00041 0.00087 -0.00015 0.00072 2.93914 R48 2.91682 -0.00007 -0.00072 -0.00105 -0.00176 2.91506 R49 2.65392 0.00016 -0.00050 0.00029 -0.00021 2.65371 R50 2.91899 0.00007 0.00062 0.00067 0.00130 2.92029 R51 2.90497 -0.00021 0.00041 0.00032 0.00077 2.90573 R52 2.66000 -0.00012 -0.00032 -0.00041 -0.00074 2.65926 R53 2.89807 0.00001 -0.00060 -0.00009 -0.00069 2.89738 R54 2.70811 0.00009 0.00047 0.00067 0.00114 2.70925 R55 2.94590 -0.00013 0.00039 0.00032 0.00066 2.94656 R56 2.67288 -0.00027 -0.00011 -0.00061 -0.00072 2.67216 R57 2.88505 -0.00008 0.00096 0.00033 0.00130 2.88635 R58 2.71104 0.00021 0.00004 0.00023 0.00027 2.71131 R59 2.86662 -0.00024 -0.00014 -0.00077 -0.00091 2.86571 R60 2.69573 0.00007 -0.00006 -0.00011 -0.00015 2.69558 R61 2.71823 0.00010 0.00007 0.00038 0.00045 2.71868 R62 2.69914 0.00024 -0.00010 0.00048 0.00038 2.69951 R63 2.73421 -0.00019 -0.00081 -0.00184 -0.00264 2.73157 R64 2.71196 -0.00013 0.00138 0.00111 0.00245 2.71441 R65 2.73688 -0.00014 0.00044 0.00011 0.00055 2.73744 R66 2.75217 -0.00005 -0.00014 0.00019 0.00005 2.75222 R67 3.02778 -0.00006 -0.00030 -0.00031 -0.00061 3.02717 R68 1.83688 0.00013 -0.00012 0.00004 -0.00008 1.83680 R69 3.03677 -0.00014 -0.00035 -0.00028 -0.00063 3.03614 R70 1.83738 0.00000 -0.00003 -0.00006 -0.00009 1.83729 R71 3.01584 -0.00038 -0.00023 -0.00039 -0.00062 3.01522 R72 1.83572 0.00008 -0.00009 -0.00002 -0.00011 1.83561 R73 3.03137 -0.00044 -0.00002 -0.00055 -0.00057 3.03080 R74 1.83643 -0.00021 0.00006 -0.00029 -0.00023 1.83620 R75 2.81191 -0.00000 0.00013 0.00011 0.00024 2.81215 R76 2.79853 -0.00003 -0.00006 -0.00019 -0.00024 2.79829 R77 2.78955 -0.00017 0.00005 -0.00019 -0.00014 2.78941 R78 3.02298 -0.00007 -0.00029 -0.00044 -0.00073 3.02225 R79 3.02800 0.00071 0.00026 0.00100 0.00126 3.02926 R80 3.00737 0.00011 -0.00025 -0.00009 -0.00034 3.00703 R81 3.06770 -0.00161 0.00006 -0.00234 -0.00228 3.06542 R82 3.12054 -0.00027 -0.00021 -0.00018 -0.00039 3.12016 A1 2.02012 0.00002 0.00009 0.00012 0.00021 2.02033 A2 2.01227 -0.00000 -0.00009 -0.00015 -0.00024 2.01203 A3 2.25071 -0.00002 -0.00000 0.00001 0.00001 2.25072 A4 2.16945 -0.00010 -0.00010 -0.00040 -0.00050 2.16895 A5 2.13270 -0.00006 0.00019 0.00006 0.00024 2.13294 A6 1.98101 0.00017 -0.00006 0.00035 0.00027 1.98129 A7 2.03248 -0.00002 -0.00002 -0.00020 -0.00021 2.03227 A8 1.93228 0.00002 0.00019 -0.00001 0.00018 1.93246 A9 2.31682 0.00000 -0.00017 0.00022 0.00005 2.31687 A10 2.21488 0.00002 0.00003 0.00021 0.00024 2.21512 A11 1.83687 -0.00004 -0.00016 0.00011 -0.00005 1.83682 A12 2.23142 0.00002 0.00013 -0.00032 -0.00019 2.23123 A13 2.05910 0.00002 0.00005 0.00003 0.00007 2.05917 A14 2.14331 -0.00008 -0.00005 0.00009 0.00004 2.14336 A15 2.08074 0.00006 0.00000 -0.00012 -0.00011 2.08063 A16 2.06573 0.00000 -0.00000 0.00017 0.00018 2.06590 A17 2.06503 -0.00007 -0.00009 -0.00033 -0.00042 2.06461 A18 2.15222 0.00007 0.00009 0.00019 0.00027 2.15249 A19 2.13923 -0.00009 0.00042 -0.00005 0.00036 2.13960 A20 2.00216 0.00003 -0.00017 0.00020 0.00003 2.00220 A21 2.14069 0.00006 -0.00026 -0.00010 -0.00036 2.14033 A22 2.08150 -0.00008 0.00030 -0.00042 -0.00013 2.08137 A23 2.03498 0.00012 -0.00044 0.00068 0.00024 2.03522 A24 2.16656 -0.00004 0.00013 -0.00022 -0.00008 2.16647 A25 2.02481 0.00013 -0.00031 0.00014 -0.00016 2.02465 A26 2.12355 0.00001 -0.00022 -0.00002 -0.00025 2.12330 A27 2.13481 -0.00014 0.00052 -0.00013 0.00039 2.13520 A28 2.01697 -0.00018 0.00009 -0.00067 -0.00059 2.01638 A29 2.15921 0.00024 -0.00001 0.00081 0.00079 2.16000 A30 2.10666 -0.00006 -0.00007 -0.00024 -0.00031 2.10635 A31 1.82939 -0.00003 -0.00005 -0.00013 -0.00019 1.82921 A32 1.91844 0.00005 0.00004 0.00027 0.00032 1.91876 A33 1.93037 0.00006 -0.00026 0.00026 0.00000 1.93037 A34 1.91588 -0.00003 -0.00016 -0.00096 -0.00111 1.91477 A35 1.94195 0.00010 0.00016 0.00071 0.00088 1.94283 A36 1.92571 -0.00015 0.00025 -0.00016 0.00007 1.92578 A37 1.93328 -0.00007 0.00044 -0.00065 -0.00021 1.93307 A38 1.94904 0.00010 -0.00057 0.00099 0.00042 1.94946 A39 1.94421 -0.00002 0.00023 -0.00006 0.00016 1.94437 A40 1.77017 0.00005 -0.00031 0.00039 0.00008 1.77025 A41 1.96828 -0.00000 -0.00020 -0.00074 -0.00094 1.96733 A42 1.89194 -0.00005 0.00034 0.00016 0.00050 1.89245 A43 1.89911 0.00002 0.00053 0.00072 0.00127 1.90037 A44 1.90491 0.00013 -0.00014 0.00051 0.00037 1.90528 A45 1.88475 -0.00007 0.00025 -0.00043 -0.00020 1.88455 A46 1.76111 -0.00015 -0.00006 -0.00122 -0.00137 1.75973 A47 2.00009 0.00002 -0.00010 -0.00097 -0.00103 1.99905 A48 2.00889 0.00006 -0.00046 0.00144 0.00104 2.00993 A49 1.91821 0.00001 0.00044 0.00118 0.00162 1.91983 A50 1.93555 -0.00004 0.00037 0.00045 0.00082 1.93637 A51 1.89512 0.00001 -0.00029 -0.00121 -0.00150 1.89362 A52 1.79364 0.00018 -0.00039 0.00044 0.00005 1.79368 A53 2.02622 -0.00012 0.00038 -0.00076 -0.00038 2.02584 A54 1.89311 -0.00004 -0.00049 0.00003 -0.00046 1.89265 A55 1.96630 -0.00015 0.00038 -0.00069 -0.00027 1.96603 A56 1.94547 -0.00010 -0.00025 -0.00041 -0.00059 1.94489 A57 1.94430 0.00018 -0.00028 0.00116 0.00084 1.94515 A58 1.79757 0.00014 0.00065 0.00091 0.00140 1.79897 A59 1.93139 0.00006 -0.00023 -0.00054 -0.00073 1.93066 A60 1.87156 -0.00015 -0.00024 -0.00047 -0.00068 1.87089 A61 1.89731 -0.00023 0.00106 -0.00003 0.00103 1.89834 A62 1.92353 -0.00003 -0.00094 -0.00146 -0.00240 1.92113 A63 1.90396 0.00017 -0.00030 -0.00057 -0.00087 1.90309 A64 1.97632 0.00039 0.00012 0.00202 0.00215 1.97847 A65 1.87342 0.00005 0.00018 0.00038 0.00055 1.87398 A66 1.88764 -0.00036 -0.00012 -0.00038 -0.00050 1.88714 A67 1.89409 -0.00020 -0.00091 -0.00043 -0.00134 1.89275 A68 1.90987 -0.00009 0.00031 -0.00011 0.00018 1.91006 A69 1.92282 0.00011 0.00061 0.00171 0.00233 1.92515 A70 1.97977 0.00040 0.00026 0.00199 0.00230 1.98207 A71 1.81456 0.00001 -0.00030 -0.00179 -0.00217 1.81239 A72 1.94044 -0.00022 0.00000 -0.00136 -0.00132 1.93912 A73 1.92334 0.00018 0.00022 -0.00006 0.00016 1.92350 A74 1.86882 0.00010 -0.00012 -0.00053 -0.00065 1.86817 A75 1.93443 -0.00013 -0.00031 -0.00043 -0.00074 1.93369 A76 2.01894 -0.00058 -0.00032 -0.00068 -0.00100 2.01794 A77 1.81858 -0.00005 0.00042 0.00046 0.00087 1.81946 A78 1.90001 0.00049 0.00011 0.00128 0.00139 1.90141 A79 1.87992 -0.00002 -0.00088 -0.00020 -0.00106 1.87886 A80 1.86745 -0.00013 -0.00067 -0.00030 -0.00101 1.86645 A81 1.92450 0.00009 0.00049 0.00165 0.00218 1.92668 A82 2.03206 0.00028 0.00136 0.00297 0.00442 2.03648 A83 1.86048 -0.00015 -0.00002 -0.00141 -0.00162 1.85886 A84 1.89884 -0.00006 -0.00027 -0.00260 -0.00279 1.89606 A85 1.90711 -0.00010 0.00010 -0.00022 -0.00011 1.90700 A86 1.93253 0.00006 0.00093 -0.00081 0.00011 1.93264 A87 1.84158 0.00012 -0.00119 0.00095 -0.00024 1.84133 A88 1.94606 0.00020 -0.00073 0.00131 0.00059 1.94665 A89 1.90175 0.00029 0.00040 0.00006 0.00047 1.90222 A90 1.93166 -0.00057 0.00046 -0.00132 -0.00085 1.93081 A91 1.91322 -0.00002 -0.00038 0.00004 -0.00034 1.91288 A92 1.92707 -0.00011 0.00038 -0.00110 -0.00072 1.92635 A93 1.85718 0.00028 0.00047 0.00060 0.00107 1.85825 A94 1.91878 0.00033 0.00011 0.00077 0.00087 1.91965 A95 1.91130 -0.00009 0.00025 -0.00085 -0.00060 1.91070 A96 1.93534 -0.00039 -0.00083 0.00052 -0.00031 1.93504 A97 1.93682 -0.00002 0.00002 -0.00005 -0.00003 1.93680 A98 2.07068 0.00002 -0.00009 0.00005 -0.00003 2.07064 A99 1.82936 -0.00007 -0.00011 -0.00023 -0.00034 1.82901 A100 1.84491 -0.00008 0.00016 -0.00022 -0.00005 1.84487 A101 2.22383 -0.00019 0.00002 0.00056 0.00059 2.22442 A102 2.17524 0.00028 0.00015 -0.00022 -0.00005 2.17519 A103 2.05649 0.00005 0.00016 0.00029 0.00041 2.05690 A104 2.11402 -0.00023 0.00013 -0.00179 -0.00169 2.11233 A105 2.10286 0.00020 -0.00057 0.00215 0.00151 2.10437 A106 2.05565 -0.00013 0.00033 -0.00020 0.00015 2.05580 A107 2.02418 0.00017 -0.00048 0.00076 0.00030 2.02448 A108 2.07688 0.00001 -0.00061 0.00006 -0.00053 2.07635 A109 2.02684 0.00009 -0.00077 0.00089 0.00003 2.02687 A110 2.00341 -0.00002 -0.00070 0.00022 -0.00056 2.00285 A111 2.10253 0.00008 -0.00044 0.00085 0.00032 2.10285 A112 1.94223 0.00010 0.00008 0.00057 0.00064 1.94287 A113 1.95156 0.00002 0.00075 0.00072 0.00147 1.95302 A114 1.99801 -0.00012 0.00002 -0.00064 -0.00062 1.99739 A115 1.91126 -0.00009 0.00123 0.00054 0.00177 1.91302 A116 1.93882 -0.00015 -0.00024 -0.00012 -0.00037 1.93845 A117 1.89972 0.00008 -0.00133 -0.00152 -0.00312 1.89660 A118 1.85737 0.00003 0.00008 0.00104 0.00112 1.85849 A119 1.90205 0.00000 -0.00052 0.00039 -0.00014 1.90191 A120 1.92078 0.00011 0.00039 0.00103 0.00143 1.92221 A121 2.13956 -0.00021 0.00023 -0.00050 -0.00027 2.13928 A122 2.11523 0.00075 0.00143 -0.00006 0.00136 2.11659 A123 2.12104 -0.00004 0.00043 0.00001 0.00045 2.12149 A124 2.21186 -0.00045 0.00022 0.00099 0.00121 2.21306 A125 1.80812 -0.00000 -0.00004 0.00006 0.00003 1.80815 A126 2.01192 -0.00000 -0.00006 -0.00007 -0.00012 2.01179 A127 1.78075 -0.00004 0.00012 0.00004 0.00015 1.78090 A128 2.02122 0.00010 0.00015 0.00011 0.00026 2.02148 A129 1.78078 0.00005 -0.00013 -0.00002 -0.00015 1.78063 A130 2.02636 -0.00010 -0.00006 -0.00011 -0.00017 2.02619 A131 1.97782 0.00008 0.00102 0.00103 0.00205 1.97987 A132 1.87680 -0.00033 -0.00033 -0.00063 -0.00096 1.87584 A133 1.77702 -0.00011 0.00004 -0.00056 -0.00052 1.77650 A134 2.03379 0.00024 -0.00047 -0.00051 -0.00099 2.03281 A135 2.00570 -0.00012 -0.00032 -0.00096 -0.00128 2.00442 A136 1.76379 0.00018 0.00001 0.00165 0.00166 1.76544 A137 2.04368 0.00008 -0.00020 0.00051 0.00031 2.04400 A138 1.76604 -0.00020 0.00058 0.00002 0.00060 1.76663 A139 1.72326 0.00065 -0.00055 0.00077 0.00022 1.72348 A140 2.06894 0.00028 0.00004 0.00008 0.00011 2.06906 A141 1.99354 -0.00025 0.00064 -0.00014 0.00050 1.99403 A142 1.82052 -0.00055 -0.00066 -0.00125 -0.00191 1.81861 D1 3.12453 0.00008 -0.00021 0.00117 0.00096 3.12549 D2 -0.03143 0.00001 -0.00062 0.00021 -0.00040 -0.03183 D3 -3.13681 -0.00004 -0.00047 -0.00099 -0.00146 -3.13827 D4 0.01910 0.00003 -0.00007 -0.00004 -0.00011 0.01899 D5 -3.10957 -0.00005 -0.00183 -0.00249 -0.00432 -3.11389 D6 0.02430 -0.00002 -0.00001 -0.00071 -0.00072 0.02358 D7 3.10904 -0.00000 0.00261 0.00105 0.00366 3.11270 D8 0.25692 -0.00010 0.00120 0.00068 0.00189 0.25882 D9 -0.02501 -0.00004 0.00084 -0.00069 0.00015 -0.02487 D10 -2.87713 -0.00014 -0.00058 -0.00106 -0.00162 -2.87875 D11 0.04941 -0.00002 -0.00056 -0.00116 -0.00171 0.04770 D12 -3.08894 -0.00009 0.00131 -0.00256 -0.00125 -3.09019 D13 3.13807 -0.00002 -0.00051 -0.00090 -0.00141 3.13666 D14 -0.00028 -0.00009 0.00135 -0.00231 -0.00095 -0.00123 D15 -0.05933 0.00005 -0.00022 0.00125 0.00102 -0.05831 D16 3.09147 0.00006 -0.00037 0.00050 0.00012 3.09159 D17 -3.13347 0.00005 -0.00030 0.00093 0.00063 -3.13284 D18 0.01732 0.00005 -0.00044 0.00019 -0.00026 0.01706 D19 -0.01437 0.00007 -0.00085 0.00189 0.00104 -0.01333 D20 3.06267 0.00007 -0.00079 0.00218 0.00140 3.06406 D21 -0.00553 -0.00001 0.00093 0.00042 0.00135 -0.00419 D22 3.13210 0.00008 -0.00136 0.00214 0.00079 3.13288 D23 0.01404 0.00007 -0.00128 0.00177 0.00049 0.01453 D24 2.87649 0.00007 0.00002 0.00229 0.00233 2.87881 D25 -3.12427 -0.00000 0.00061 0.00034 0.00095 -3.12332 D26 -0.26182 -0.00000 0.00191 0.00086 0.00279 -0.25903 D27 0.02991 -0.00006 0.00050 -0.00072 -0.00022 0.02968 D28 -3.12055 -0.00006 0.00064 0.00000 0.00064 -3.11991 D29 -2.97146 0.00014 -0.00018 0.00325 0.00308 -2.96838 D30 -0.35989 0.00020 -0.00139 0.00438 0.00298 -0.35690 D31 0.17945 0.00015 -0.00033 0.00249 0.00217 0.18162 D32 2.79102 0.00020 -0.00154 0.00362 0.00208 2.79309 D33 0.02156 -0.00004 0.00032 -0.00073 -0.00039 0.02117 D34 3.10997 -0.00002 0.00012 0.00045 0.00057 3.11055 D35 -3.09746 -0.00007 0.00046 -0.00245 -0.00196 -3.09942 D36 -0.00904 -0.00005 0.00026 -0.00128 -0.00100 -0.01005 D37 -0.94367 0.00003 -0.00157 -0.00013 -0.00170 -0.94538 D38 1.05979 0.00001 -0.00170 -0.00069 -0.00237 1.05741 D39 -3.07712 0.00002 -0.00144 -0.00054 -0.00197 -3.07908 D40 2.17535 0.00006 -0.00171 0.00160 -0.00012 2.17523 D41 -2.10437 0.00004 -0.00183 0.00104 -0.00079 -2.10517 D42 0.04191 0.00005 -0.00157 0.00119 -0.00038 0.04152 D43 3.06910 -0.00001 0.00125 0.00017 0.00139 3.07049 D44 -0.22194 0.00014 -0.00207 0.00527 0.00328 -0.21866 D45 -0.02316 -0.00003 0.00142 -0.00092 0.00049 -0.02267 D46 2.96898 0.00012 -0.00190 0.00419 0.00238 2.97136 D47 0.00825 0.00006 0.00041 0.00165 0.00207 0.01032 D48 -3.13934 0.00004 -0.00047 -0.00072 -0.00117 -3.14051 D49 -3.11406 -0.00007 0.00102 -0.00098 0.00004 -3.11401 D50 0.02154 -0.00009 0.00014 -0.00335 -0.00320 0.01835 D51 -3.10617 -0.00002 -0.00103 0.00074 -0.00031 -3.10648 D52 0.18388 -0.00014 0.00201 -0.00398 -0.00190 0.18198 D53 0.01661 0.00010 -0.00162 0.00329 0.00166 0.01827 D54 -2.97653 -0.00001 0.00142 -0.00143 0.00007 -2.97646 D55 -3.13265 -0.00007 0.00043 -0.00024 0.00020 -3.13245 D56 0.03687 0.00006 0.00024 0.00409 0.00433 0.04120 D57 0.01499 -0.00004 0.00132 0.00215 0.00346 0.01845 D58 -3.09869 0.00008 0.00112 0.00648 0.00760 -3.09109 D59 -2.17397 0.00001 0.00133 0.00062 0.00195 -2.17202 D60 2.08343 -0.00005 0.00146 0.00019 0.00164 2.08507 D61 -0.04756 0.00002 0.00137 0.00103 0.00240 -0.04516 D62 0.96125 -0.00001 0.00039 -0.00190 -0.00150 0.95975 D63 -1.06454 -0.00008 0.00052 -0.00233 -0.00180 -1.06635 D64 3.08766 -0.00001 0.00044 -0.00149 -0.00105 3.08661 D65 2.94969 0.00019 -0.00100 0.00452 0.00355 2.95324 D66 0.39177 -0.00010 0.00315 0.00081 0.00393 0.39570 D67 -0.21892 0.00007 -0.00081 0.00035 -0.00043 -0.21935 D68 -2.77683 -0.00022 0.00333 -0.00336 -0.00005 -2.77689 D69 -0.58730 0.00000 0.00006 0.00151 0.00157 -0.58573 D70 -2.64858 -0.00005 -0.00035 0.00023 -0.00012 -2.64871 D71 1.57152 -0.00006 0.00032 0.00029 0.00061 1.57213 D72 1.48365 0.00012 -0.00057 0.00258 0.00201 1.48566 D73 -0.57763 0.00007 -0.00099 0.00130 0.00031 -0.57732 D74 -2.64071 0.00006 -0.00031 0.00136 0.00104 -2.63967 D75 -2.77971 0.00009 -0.00043 0.00268 0.00224 -2.77747 D76 1.44220 0.00004 -0.00085 0.00139 0.00054 1.44274 D77 -0.62088 0.00002 -0.00018 0.00145 0.00127 -0.61961 D78 -1.81960 0.00003 0.00212 -0.00050 0.00162 -1.81798 D79 0.32438 0.00009 0.00176 -0.00101 0.00075 0.32513 D80 2.40640 -0.00008 0.00181 -0.00002 0.00179 2.40819 D81 2.40399 0.00003 0.00203 -0.00039 0.00163 2.40562 D82 -1.73522 0.00009 0.00167 -0.00091 0.00076 -1.73446 D83 0.34680 -0.00008 0.00172 0.00008 0.00180 0.34860 D84 0.32864 0.00003 0.00226 0.00018 0.00245 0.33109 D85 2.47261 0.00009 0.00191 -0.00033 0.00158 2.47420 D86 -1.72855 -0.00008 0.00196 0.00066 0.00262 -1.72593 D87 -0.84030 0.00016 -0.00276 0.00262 -0.00014 -0.84045 D88 1.34619 0.00005 -0.00215 0.00112 -0.00102 1.34516 D89 -2.99146 0.00008 -0.00242 0.00130 -0.00112 -2.99258 D90 0.62984 -0.00006 -0.00302 -0.00221 -0.00523 0.62460 D91 -1.46842 0.00005 -0.00332 -0.00193 -0.00526 -1.47368 D92 2.81938 0.00012 -0.00328 -0.00163 -0.00489 2.81449 D93 2.63234 0.00003 -0.00301 -0.00194 -0.00499 2.62735 D94 0.53408 0.00014 -0.00330 -0.00166 -0.00501 0.52907 D95 -1.46130 0.00021 -0.00327 -0.00136 -0.00465 -1.46594 D96 -1.48166 0.00000 -0.00366 -0.00153 -0.00521 -1.48687 D97 2.70327 0.00011 -0.00396 -0.00125 -0.00524 2.69803 D98 0.70788 0.00018 -0.00392 -0.00095 -0.00487 0.70302 D99 -2.95222 0.00001 -0.00086 -0.00369 -0.00458 -2.95680 D100 -0.82573 0.00002 -0.00095 -0.00282 -0.00378 -0.82951 D101 1.28437 -0.00003 -0.00100 -0.00455 -0.00555 1.27883 D102 1.33281 0.00001 -0.00138 -0.00411 -0.00549 1.32732 D103 -2.82388 0.00001 -0.00146 -0.00324 -0.00469 -2.82858 D104 -0.71377 -0.00003 -0.00151 -0.00498 -0.00646 -0.72024 D105 -0.83035 0.00006 -0.00097 -0.00286 -0.00384 -0.83418 D106 1.29614 0.00007 -0.00105 -0.00199 -0.00304 1.29310 D107 -2.87694 0.00002 -0.00110 -0.00372 -0.00481 -2.88175 D108 2.37290 0.00003 0.00046 0.00599 0.00644 2.37934 D109 -1.79091 0.00002 0.00125 0.00595 0.00724 -1.78367 D110 0.24014 -0.00013 0.00077 0.00468 0.00541 0.24555 D111 2.77792 -0.00008 -0.00041 -0.00390 -0.00431 2.77361 D112 0.65554 0.00008 -0.00018 -0.00265 -0.00284 0.65270 D113 -1.42925 -0.00017 -0.00043 -0.00418 -0.00462 -1.43386 D114 -1.45624 0.00001 0.00005 -0.00208 -0.00203 -1.45827 D115 2.70456 0.00017 0.00027 -0.00083 -0.00056 2.70400 D116 0.61978 -0.00008 0.00002 -0.00236 -0.00234 0.61744 D117 0.69830 -0.00004 0.00003 -0.00271 -0.00267 0.69563 D118 -1.42408 0.00011 0.00026 -0.00146 -0.00120 -1.42528 D119 2.77432 -0.00014 0.00001 -0.00299 -0.00298 2.77134 D120 1.22814 0.00000 0.00071 -0.00124 -0.00053 1.22761 D121 -0.94262 0.00007 0.00008 -0.00126 -0.00118 -0.94380 D122 -2.95017 -0.00006 0.00070 -0.00139 -0.00069 -2.95086 D123 1.91430 0.00001 0.00606 0.00729 0.01338 1.92768 D124 -0.18173 0.00001 0.00669 0.00588 0.01258 -0.16915 D125 -2.30358 0.00002 0.00616 0.00838 0.01454 -2.28904 D126 -2.25637 -0.00013 0.00677 0.00680 0.01360 -2.24277 D127 1.93078 -0.00013 0.00740 0.00540 0.01280 1.94358 D128 -0.19106 -0.00012 0.00688 0.00789 0.01476 -0.17631 D129 -0.21804 -0.00006 0.00672 0.00642 0.01314 -0.20490 D130 -2.31407 -0.00005 0.00735 0.00501 0.01234 -2.30172 D131 1.84727 -0.00004 0.00682 0.00751 0.01430 1.86157 D132 1.45618 0.00016 0.00257 0.00357 0.00614 1.46232 D133 -0.74570 0.00016 0.00246 0.00402 0.00641 -0.73929 D134 -2.69394 0.00005 0.00194 0.00347 0.00548 -2.68846 D135 0.88834 0.00010 0.00063 -0.00148 -0.00085 0.88750 D136 3.01573 0.00015 0.00092 -0.00142 -0.00050 3.01523 D137 -1.14751 0.00026 0.00126 -0.00135 -0.00010 -1.14761 D138 -1.24105 0.00014 -0.00013 -0.00180 -0.00192 -1.24297 D139 0.88634 0.00020 0.00016 -0.00174 -0.00158 0.88476 D140 3.00628 0.00031 0.00050 -0.00167 -0.00117 3.00511 D141 2.96830 0.00008 -0.00035 -0.00325 -0.00359 2.96471 D142 -1.18750 0.00013 -0.00006 -0.00319 -0.00325 -1.19074 D143 0.93245 0.00024 0.00028 -0.00312 -0.00284 0.92961 D144 -2.01325 0.00017 -0.00314 -0.00153 -0.00466 -2.01792 D145 0.03961 0.00002 -0.00194 -0.00165 -0.00359 0.03601 D146 2.17763 0.00031 -0.00176 0.00078 -0.00098 2.17666 D147 -2.72408 0.00017 0.00090 0.00095 0.00185 -2.72223 D148 1.44602 0.00006 0.00105 0.00112 0.00217 1.44818 D149 -0.67007 0.00021 0.00121 0.00133 0.00253 -0.66753 D150 1.44145 0.00022 0.00167 0.00024 0.00188 1.44333 D151 -0.67165 0.00011 0.00182 0.00040 0.00220 -0.66945 D152 -2.78773 0.00026 0.00198 0.00061 0.00256 -2.78516 D153 -0.59615 0.00010 0.00188 0.00213 0.00404 -0.59211 D154 -2.70924 -0.00001 0.00203 0.00230 0.00436 -2.70489 D155 1.45786 0.00014 0.00219 0.00251 0.00472 1.46258 D156 -1.40051 0.00024 0.00698 0.01153 0.01851 -1.38200 D157 0.62601 0.00007 0.00605 0.01086 0.01686 0.64287 D158 2.76229 0.00043 0.00618 0.01141 0.01757 2.77987 D159 -3.00427 0.00019 0.00137 0.00172 0.00309 -3.00119 D160 0.47782 0.00015 -0.00027 0.00125 0.00098 0.47881 D161 -0.85295 0.00010 0.00134 0.00076 0.00210 -0.85085 D162 2.62915 0.00006 -0.00030 0.00030 -0.00000 2.62914 D163 1.18666 0.00002 0.00175 0.00183 0.00358 1.19024 D164 -1.61443 -0.00002 0.00011 0.00136 0.00147 -1.61295 D165 1.64970 0.00024 0.00139 0.00250 0.00388 1.65359 D166 -0.41874 0.00012 0.00104 0.00253 0.00357 -0.41517 D167 -2.58241 0.00058 0.00112 0.00238 0.00350 -2.57891 D168 3.03247 -0.00002 0.02224 0.01894 0.04119 3.07366 D169 -0.26252 0.00013 0.01900 0.02401 0.04302 -0.21950 D170 -1.14801 0.00004 0.02149 0.02037 0.04192 -1.10609 D171 1.84018 0.00018 0.01825 0.02544 0.04375 1.88394 D172 0.95345 -0.00001 0.02218 0.01855 0.04066 0.99411 D173 -2.34154 0.00013 0.01895 0.02362 0.04250 -2.29904 D174 1.76643 0.00001 -0.00890 -0.01193 -0.02083 1.74560 D175 -0.26940 0.00007 -0.00810 -0.01176 -0.01979 -0.28919 D176 -2.47378 -0.00013 -0.00959 -0.01288 -0.02244 -2.49622 D177 2.57682 0.00024 -0.00022 -0.00058 -0.00080 2.57602 D178 0.53081 0.00015 0.00009 -0.00086 -0.00077 0.53005 D179 -1.61506 0.00008 0.00043 -0.00169 -0.00126 -1.61632 D180 -2.11350 0.00008 0.00427 0.00701 0.01128 -2.10222 D181 -0.04697 0.00017 0.00422 0.00694 0.01117 -0.03580 D182 2.07351 0.00026 0.00399 0.00768 0.01167 2.08518 D183 2.75454 0.00006 0.00051 0.00126 0.00178 2.75632 D184 0.52829 -0.00006 0.00038 0.00112 0.00150 0.52980 D185 -1.68361 0.00010 0.00041 0.00127 0.00168 -1.68193 D186 -1.58418 -0.00000 0.00129 0.00185 0.00314 -1.58104 D187 0.63625 0.00005 0.00129 0.00188 0.00318 0.63943 D188 2.85399 0.00002 0.00122 0.00180 0.00302 2.85700 D189 2.82121 -0.00035 -0.00738 -0.01543 -0.02281 2.79840 D190 0.54774 -0.00047 -0.00727 -0.01502 -0.02228 0.52546 D191 -1.29810 -0.00052 -0.00719 -0.01641 -0.02360 -1.32169 D192 -0.10677 0.00001 0.00159 0.00184 0.00342 -0.10334 D193 -2.38287 -0.00025 0.00119 0.00136 0.00255 -2.38031 D194 2.04024 0.00020 0.00189 0.00247 0.00436 2.04460 D195 -3.07536 0.00023 0.00063 0.00515 0.00578 -3.06959 D196 -1.20908 0.00023 0.00059 0.00522 0.00581 -1.20328 D197 1.00532 0.00032 0.00065 0.00527 0.00592 1.01125 D198 1.89871 0.00010 0.00133 0.00050 0.00183 1.90054 D199 -0.34303 0.00008 0.00060 0.00007 0.00066 -0.34237 D200 -2.52932 -0.00004 0.00128 0.00034 0.00162 -2.52770 D201 2.75939 0.00045 -0.00289 0.00027 -0.00263 2.75676 D202 0.49920 0.00032 -0.00316 -0.00049 -0.00365 0.49555 D203 -1.74121 0.00094 -0.00348 0.00077 -0.00270 -1.74392 D204 -2.53606 0.00018 -0.00269 0.00008 -0.00261 -2.53867 D205 -0.39108 0.00014 -0.00158 0.00044 -0.00115 -0.39223 D206 1.81398 0.00050 -0.00236 0.00042 -0.00193 1.81204 D207 -3.02100 0.00013 -0.00150 -0.00350 -0.00500 -3.02600 D208 -0.83832 0.00052 -0.00178 -0.00245 -0.00423 -0.84255 D209 1.44722 0.00026 -0.00180 -0.00348 -0.00528 1.44195 Item Value Threshold Converged? Maximum Force 0.001609 0.002500 YES RMS Force 0.000192 0.001667 YES Maximum Displacement 0.243915 0.010000 NO RMS Displacement 0.034322 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.177923 -4.443439 -4.000822 2 1 0 -1.736215 -0.683708 1.208166 3 1 0 7.379631 0.563279 3.400009 4 1 0 5.249173 1.048058 2.318442 5 1 0 6.113235 -1.477411 -0.912188 6 1 0 9.110942 -0.375523 1.749990 7 1 0 8.341982 -1.712863 2.579626 8 1 0 -5.620488 1.343576 0.934689 9 1 0 2.832884 0.865818 2.522663 10 1 0 -3.946136 -0.316539 1.351100 11 1 0 3.483401 -1.355146 1.855551 12 1 0 -4.964313 1.705401 -1.780741 13 1 0 1.864390 1.260458 -0.349008 14 1 0 -4.431093 -1.523609 -1.418319 15 1 0 4.157068 -0.544400 -0.794637 16 1 0 -4.255880 3.362989 -0.116450 17 1 0 -3.157772 2.195296 0.664381 18 1 0 3.172587 3.371910 1.385738 19 1 0 1.433154 3.013432 1.573611 20 1 0 1.890058 -4.359569 -2.196304 21 1 0 1.873002 -3.223064 -0.882896 22 1 0 10.169184 -3.402848 -0.300160 23 1 0 9.869501 -2.612388 1.192611 24 1 0 -7.237890 0.090223 0.038700 25 1 0 0.397470 0.627124 1.249801 26 1 0 1.326661 -1.529818 0.565122 27 6 0 -1.778687 -3.939705 -3.122840 28 6 0 -1.597381 -1.384557 0.398907 29 6 0 -0.743008 -2.782950 -0.968151 30 6 0 -2.047066 -2.573321 -1.414067 31 6 0 0.066051 -3.625691 -1.763254 32 6 0 7.128486 0.063144 2.469234 33 6 0 5.949317 0.336479 1.898646 34 6 0 6.428811 -1.077479 0.045509 35 6 0 7.643903 -1.414212 0.534264 36 6 0 8.459727 -2.313991 -0.315627 37 6 0 8.140400 -0.886725 1.870651 38 6 0 -5.407566 0.691955 0.074633 39 6 0 2.315440 0.510558 1.619273 40 6 0 -4.614412 -0.569083 0.521535 41 6 0 3.068158 -0.718941 1.062623 42 6 0 -4.412563 1.347571 -0.905009 43 6 0 2.533602 1.522052 0.481886 44 6 0 -3.814918 -0.929895 -0.736006 45 6 0 4.195745 -0.079566 0.196012 46 6 0 -3.616218 2.493015 -0.283145 47 6 0 2.287631 2.960481 0.894321 48 7 0 -2.627329 -3.123622 -2.483689 49 7 0 -0.496879 -4.211198 -2.840555 50 7 0 -0.488648 -2.036782 0.172896 51 7 0 -2.602071 -1.670235 -0.510948 52 7 0 5.549791 -0.229792 0.679144 53 7 0 1.366948 -3.871819 -1.481986 54 7 0 9.695989 -2.661162 0.198769 55 8 0 -7.014438 -3.156246 2.119914 56 8 0 -5.702595 -1.391885 3.354371 57 8 0 -0.886395 1.425785 -2.407108 58 8 0 1.098291 5.744511 -1.466562 59 8 0 8.105499 -2.715079 -1.423879 60 8 0 -7.641741 -0.648836 1.752407 61 8 0 -0.712687 1.672949 0.147684 62 8 0 -0.077363 4.994071 0.761358 63 8 0 -3.486320 0.332643 -1.317982 64 8 0 3.894254 1.321787 0.103403 65 8 0 -6.579905 0.373837 -0.629945 66 8 0 0.970463 0.269381 1.955646 67 8 0 2.237456 -1.457745 0.188764 68 8 0 -5.400665 -1.706322 0.900892 69 8 0 -2.578431 2.943229 -1.187973 70 8 0 2.034947 3.798097 -0.270017 71 8 0 -0.208147 3.647726 -1.491923 72 15 0 -6.550247 -1.627016 2.009922 73 15 0 -1.094254 2.341671 -1.117211 74 15 0 0.663109 4.584497 -0.448106 75 1 0 -7.796681 -3.328566 1.569304 76 1 0 -6.260390 -1.071406 4.083363 77 1 0 -1.392372 1.708537 -3.186587 78 1 0 0.718597 6.591115 -1.178032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0790078 0.0303110 0.0254109 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.9734963280 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64216586 A.U. after 11 cycles Convg = 0.4601D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001054719 RMS 0.000154627 Step number 65 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.18686 0.00167 0.00243 0.00277 0.00412 Eigenvalues --- 0.00534 0.00676 0.00725 0.00966 0.01211 Eigenvalues --- 0.01273 0.01309 0.01475 0.01613 0.01763 Eigenvalues --- 0.01850 0.01980 0.02060 0.02149 0.02230 Eigenvalues --- 0.02260 0.02290 0.02341 0.02413 0.02465 Eigenvalues --- 0.02528 0.02542 0.02599 0.02620 0.02706 Eigenvalues --- 0.02866 0.02955 0.03069 0.03135 0.03174 Eigenvalues --- 0.03312 0.03534 0.03632 0.03697 0.03943 Eigenvalues --- 0.04155 0.04222 0.04403 0.04484 0.04527 Eigenvalues --- 0.04764 0.04910 0.05022 0.05034 0.05064 Eigenvalues --- 0.05135 0.05172 0.05273 0.05459 0.05492 Eigenvalues --- 0.05591 0.05626 0.05706 0.05726 0.05777 Eigenvalues --- 0.05979 0.06041 0.06097 0.06298 0.06383 Eigenvalues --- 0.06577 0.06916 0.07105 0.07126 0.07633 Eigenvalues --- 0.07945 0.08140 0.08501 0.08523 0.08751 Eigenvalues --- 0.09992 0.10168 0.10658 0.11153 0.11457 Eigenvalues --- 0.12030 0.12082 0.12738 0.13726 0.14023 Eigenvalues --- 0.14324 0.14443 0.14577 0.14988 0.15297 Eigenvalues --- 0.15405 0.15496 0.15642 0.15916 0.15967 Eigenvalues --- 0.15982 0.15994 0.15999 0.16000 0.16007 Eigenvalues --- 0.16036 0.16084 0.16088 0.16248 0.16334 Eigenvalues --- 0.16602 0.16793 0.16996 0.17322 0.18582 Eigenvalues --- 0.18848 0.19051 0.19446 0.19777 0.19910 Eigenvalues --- 0.20430 0.20717 0.20833 0.21118 0.21567 Eigenvalues --- 0.21970 0.22082 0.22297 0.23102 0.23366 Eigenvalues --- 0.23465 0.23606 0.23630 0.24084 0.24470 Eigenvalues --- 0.24703 0.24904 0.24974 0.25029 0.25092 Eigenvalues --- 0.25244 0.25434 0.25713 0.25970 0.26652 Eigenvalues --- 0.27022 0.27643 0.28089 0.28368 0.28792 Eigenvalues --- 0.29716 0.30339 0.31318 0.33838 0.33926 Eigenvalues --- 0.34091 0.34127 0.34148 0.34237 0.34247 Eigenvalues --- 0.34315 0.34345 0.34358 0.34406 0.34470 Eigenvalues --- 0.34524 0.34610 0.34689 0.36237 0.37003 Eigenvalues --- 0.37154 0.38506 0.39105 0.39557 0.39924 Eigenvalues --- 0.40299 0.41368 0.41708 0.42695 0.43210 Eigenvalues --- 0.44006 0.44385 0.44799 0.47609 0.48419 Eigenvalues --- 0.48586 0.49064 0.49808 0.50152 0.50338 Eigenvalues --- 0.50703 0.50899 0.51359 0.51789 0.52566 Eigenvalues --- 0.53079 0.53354 0.53535 0.54987 0.55448 Eigenvalues --- 0.56003 0.56327 0.56823 0.57619 0.59775 Eigenvalues --- 0.60636 0.60852 0.61149 0.61672 0.61837 Eigenvalues --- 0.63582 0.65788 0.70992 0.75563 0.76769 Eigenvalues --- 0.76840 0.77167 0.77912 0.81121 0.91019 Eigenvalues --- 0.92581 0.94196 0.94580 0.96264 0.99117 Eigenvalues --- 0.99422 0.99678 1.00072 1.00768 1.01207 Eigenvalues --- 1.89006 5.45931 17.156501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.186857 Eigenvector: 1 R1 -0.00543 R2 -0.00062 R3 -0.00748 R4 -0.00856 R5 -0.00064 R6 0.00201 R7 -0.00158 R8 0.00690 R9 -0.01214 R10 0.00294 R11 0.00788 R12 -0.00120 R13 0.00508 R14 0.00174 R15 0.00146 R16 0.00530 R17 -0.00055 R18 -0.00212 R19 -0.00029 R20 -0.00376 R21 -0.00595 R22 -0.00741 R23 -0.00903 R24 0.00257 R25 -0.00773 R26 -0.01642 R27 0.00187 R28 0.00202 R29 -0.00253 R30 0.01037 R31 0.00142 R32 -0.00926 R33 -0.00604 R34 0.00366 R35 -0.00975 R36 -0.00023 R37 0.00810 R38 0.00148 R39 0.00028 R40 -0.00173 R41 -0.00420 R42 -0.00600 R43 -0.00220 R44 0.00218 R45 -0.01462 R46 0.00312 R47 0.00255 R48 0.00266 R49 -0.00006 R50 -0.01920 R51 -0.00141 R52 -0.03926 R53 0.02555 R54 -0.01802 R55 0.00339 R56 0.01465 R57 -0.03379 R58 -0.00136 R59 -0.02278 R60 -0.01843 R61 -0.00050 R62 -0.00227 R63 -0.02337 R64 0.00231 R65 -0.03574 R66 0.01408 R67 0.00035 R68 -0.00269 R69 -0.00317 R70 -0.00787 R71 0.00816 R72 -0.00353 R73 -0.00569 R74 -0.00850 R75 -0.00574 R76 -0.00385 R77 -0.00314 R78 0.01931 R79 -0.00658 R80 -0.00769 R81 0.01752 R82 0.02177 A1 -0.00149 A2 0.00056 A3 0.00029 A4 -0.00357 A5 0.00997 A6 -0.00667 A7 0.00745 A8 0.00386 A9 -0.01394 A10 -0.00816 A11 -0.00351 A12 0.01172 A13 -0.00036 A14 -0.01378 A15 0.01424 A16 0.00410 A17 0.00365 A18 -0.00786 A19 -0.00782 A20 0.00804 A21 -0.00065 A22 0.01609 A23 -0.01166 A24 -0.00405 A25 0.01009 A26 -0.00172 A27 -0.00827 A28 0.00703 A29 -0.00656 A30 -0.00067 A31 0.00251 A32 -0.00443 A33 0.00015 A34 0.00134 A35 -0.00598 A36 0.00609 A37 -0.00486 A38 -0.01017 A39 0.00536 A40 0.00110 A41 0.02500 A42 -0.01755 A43 0.00926 A44 0.01763 A45 -0.04626 A46 -0.01313 A47 0.00222 A48 0.03427 A49 0.02269 A50 0.01725 A51 0.00780 A52 -0.01225 A53 -0.03727 A54 0.00248 A55 0.00125 A56 -0.01081 A57 0.00028 A58 -0.02598 A59 0.02703 A60 0.00691 A61 -0.00490 A62 0.02178 A63 -0.00836 A64 -0.00067 A65 -0.00398 A66 -0.00497 A67 -0.01964 A68 -0.01183 A69 -0.00215 A70 0.00048 A71 0.00908 A72 0.02416 A73 -0.01675 A74 -0.00758 A75 0.03302 A76 0.06139 A77 -0.00610 A78 -0.06331 A79 -0.01741 A80 -0.01210 A81 0.00618 A82 -0.01377 A83 0.02166 A84 0.01605 A85 -0.00014 A86 -0.00540 A87 0.05370 A88 -0.00153 A89 -0.01809 A90 -0.02584 A91 0.00473 A92 0.01386 A93 -0.05039 A94 -0.04816 A95 0.01760 A96 0.06281 A97 0.00134 A98 -0.00215 A99 0.00233 A100 0.00472 A101 -0.01900 A102 0.00942 A103 0.00789 A104 0.00030 A105 -0.01022 A106 -0.01431 A107 0.00210 A108 -0.01411 A109 0.01375 A110 0.01198 A111 0.00964 A112 0.00516 A113 -0.00036 A114 -0.00232 A115 -0.01997 A116 0.00463 A117 -0.03239 A118 0.01340 A119 -0.01942 A120 0.04312 A121 -0.00498 A122 -0.08751 A123 0.05262 A124 0.04644 A125 0.01919 A126 -0.00505 A127 -0.01491 A128 -0.01071 A129 0.00597 A130 0.00726 A131 -0.01904 A132 0.02595 A133 0.00762 A134 -0.00947 A135 0.04331 A136 -0.04805 A137 0.00250 A138 -0.05006 A139 -0.01901 A140 0.00144 A141 -0.04253 A142 0.11422 D1 0.02186 D2 -0.03079 D3 -0.02361 D4 0.02885 D5 0.03143 D6 -0.04129 D7 -0.05449 D8 -0.03945 D9 0.01657 D10 0.03161 D11 0.01819 D12 0.00265 D13 -0.02597 D14 -0.04151 D15 -0.02070 D16 -0.03554 D17 0.03463 D18 0.01979 D19 0.05087 D20 -0.00194 D21 0.00578 D22 0.02472 D23 0.01576 D24 -0.00469 D25 0.00009 D26 -0.02036 D27 0.00020 D28 0.01436 D29 0.05125 D30 -0.00348 D31 0.03631 D32 -0.01842 D33 0.00019 D34 -0.00998 D35 0.00639 D36 -0.00379 D37 0.01431 D38 0.01561 D39 0.01305 D40 0.00813 D41 0.00942 D42 0.00686 D43 -0.01016 D44 -0.02650 D45 -0.00030 D46 -0.01664 D47 0.01884 D48 0.03051 D49 -0.00800 D50 0.00368 D51 -0.02614 D52 -0.01080 D53 0.00029 D54 0.01563 D55 -0.00924 D56 -0.00203 D57 -0.02104 D58 -0.01383 D59 -0.00548 D60 -0.00502 D61 -0.00687 D62 0.00704 D63 0.00750 D64 0.00565 D65 0.02863 D66 -0.03777 D67 0.02154 D68 -0.04486 D69 0.01478 D70 -0.00889 D71 0.01570 D72 0.00150 D73 -0.02217 D74 0.00242 D75 -0.00766 D76 -0.03133 D77 -0.00674 D78 -0.00256 D79 0.02138 D80 0.01213 D81 0.00695 D82 0.03090 D83 0.02164 D84 -0.01463 D85 0.00931 D86 0.00006 D87 -0.04355 D88 -0.02641 D89 -0.02221 D90 0.01452 D91 0.04289 D92 0.03692 D93 0.03156 D94 0.05993 D95 0.05397 D96 0.06581 D97 0.09419 D98 0.08822 D99 -0.05739 D100 -0.08635 D101 -0.05066 D102 -0.06811 D103 -0.09707 D104 -0.06139 D105 -0.08043 D106 -0.10939 D107 -0.07370 D108 -0.19832 D109 -0.21893 D110 -0.20934 D111 -0.03747 D112 -0.05879 D113 -0.01039 D114 -0.00996 D115 -0.03127 D116 0.01713 D117 -0.05882 D118 -0.08013 D119 -0.03173 D120 -0.01681 D121 -0.02595 D122 0.01001 D123 -0.04958 D124 -0.01144 D125 -0.03992 D126 -0.06912 D127 -0.03098 D128 -0.05946 D129 -0.04785 D130 -0.00971 D131 -0.03819 D132 0.05660 D133 0.03417 D134 0.04795 D135 0.09224 D136 0.08723 D137 0.04523 D138 0.08297 D139 0.07796 D140 0.03596 D141 0.09171 D142 0.08669 D143 0.04469 D144 0.00562 D145 -0.00685 D146 -0.01289 D147 0.12110 D148 0.13763 D149 0.10639 D150 0.15459 D151 0.17113 D152 0.13989 D153 0.12629 D154 0.14283 D155 0.11159 D156 0.02912 D157 0.01021 D158 0.02934 D159 -0.10476 D160 -0.08506 D161 -0.09066 D162 -0.07096 D163 -0.10495 D164 -0.08525 D165 -0.01430 D166 -0.00743 D167 -0.04264 D168 0.07525 D169 0.06002 D170 0.03455 D171 0.01932 D172 0.06605 D173 0.05082 D174 0.02734 D175 0.03257 D176 0.02568 D177 -0.08952 D178 -0.10896 D179 -0.07798 D180 -0.11536 D181 -0.12879 D182 -0.13662 D183 0.00726 D184 0.00947 D185 0.01455 D186 -0.00725 D187 -0.00581 D188 0.00127 D189 -0.02756 D190 -0.02168 D191 0.01990 D192 -0.10484 D193 -0.06633 D194 -0.16967 D195 0.11254 D196 0.13036 D197 0.12584 D198 0.05651 D199 0.06720 D200 0.05401 D201 0.18056 D202 0.21973 D203 0.17464 D204 0.08914 D205 0.09473 D206 0.07368 D207 -0.03509 D208 -0.06606 D209 -0.00191 Cosine: 0.241 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.17601 0.05760 -0.28458 -0.00679 0.02454 DIIS coeff's: 0.01467 -0.01481 0.03335 Cosine: 0.537 > 0.500 Length: 1.661 GDIIS step was calculated using 8 of the last 65 vectors. Iteration 1 RMS(Cart)= 0.01169431 RMS(Int)= 0.00003888 Iteration 2 RMS(Cart)= 0.00009048 RMS(Int)= 0.00002412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002412 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05623 0.00003 -0.00002 0.00011 0.00009 2.05633 R2 2.04000 -0.00002 0.00004 0.00004 0.00007 2.04007 R3 2.05238 0.00006 -0.00004 0.00016 0.00011 2.05249 R4 2.04647 0.00002 -0.00005 0.00019 0.00014 2.04661 R5 2.04991 0.00009 -0.00018 0.00015 -0.00003 2.04989 R6 2.08542 -0.00004 0.00007 -0.00011 -0.00005 2.08538 R7 2.09221 -0.00005 0.00004 -0.00012 -0.00009 2.09213 R8 2.07839 0.00002 0.00010 0.00008 0.00018 2.07857 R9 2.07876 -0.00011 -0.00000 -0.00033 -0.00033 2.07843 R10 2.06884 0.00007 -0.00026 0.00006 -0.00020 2.06864 R11 2.07519 0.00012 -0.00012 0.00034 0.00022 2.07541 R12 2.06956 0.00004 -0.00003 -0.00002 -0.00005 2.06950 R13 2.07583 -0.00002 -0.00007 -0.00003 -0.00009 2.07574 R14 2.06812 -0.00003 -0.00003 -0.00013 -0.00017 2.06796 R15 2.06919 0.00003 -0.00016 0.00002 -0.00014 2.06905 R16 2.06474 0.00016 -0.00032 0.00026 -0.00006 2.06469 R17 2.06717 -0.00008 0.00008 -0.00015 -0.00007 2.06710 R18 2.06483 -0.00001 0.00000 0.00002 0.00002 2.06485 R19 2.06523 -0.00006 0.00019 -0.00011 0.00008 2.06531 R20 1.91021 0.00004 -0.00004 0.00010 0.00006 1.91026 R21 1.92333 -0.00001 -0.00012 0.00008 -0.00005 1.92329 R22 1.91128 -0.00002 -0.00014 -0.00005 -0.00019 1.91109 R23 1.90872 -0.00007 -0.00003 -0.00009 -0.00012 1.90861 R24 1.85200 0.00005 -0.00012 0.00017 0.00004 1.85204 R25 1.84625 -0.00004 0.00013 -0.00004 0.00009 1.84634 R26 1.86728 -0.00017 -0.00033 -0.00005 -0.00039 1.86690 R27 2.53160 0.00006 -0.00017 0.00003 -0.00014 2.53146 R28 2.53281 0.00002 0.00017 -0.00002 0.00015 2.53296 R29 2.46808 -0.00030 0.00038 -0.00012 0.00026 2.46834 R30 2.61770 0.00013 -0.00055 -0.00012 -0.00067 2.61702 R31 2.63436 0.00009 -0.00017 0.00004 -0.00013 2.63423 R32 2.67046 -0.00014 0.00019 0.00003 0.00022 2.67068 R33 2.62084 0.00011 -0.00026 0.00010 -0.00016 2.62068 R34 2.52378 0.00004 -0.00005 0.00011 0.00007 2.52384 R35 2.63155 0.00009 0.00003 0.00010 0.00013 2.63168 R36 2.54958 -0.00005 0.00006 -0.00007 -0.00001 2.54957 R37 2.55779 0.00045 -0.00042 0.00033 -0.00009 2.55769 R38 2.52879 -0.00003 0.00026 -0.00012 0.00015 2.52894 R39 2.85625 0.00003 0.00016 0.00022 0.00037 2.85663 R40 2.65065 -0.00000 -0.00056 -0.00030 -0.00086 2.64980 R41 2.55548 0.00004 0.00008 0.00012 0.00020 2.55568 R42 2.59983 -0.00008 -0.00005 -0.00016 -0.00021 2.59962 R43 2.80131 -0.00010 -0.00039 -0.00033 -0.00073 2.80059 R44 2.87256 0.00000 -0.00017 0.00006 -0.00011 2.87245 R45 2.61403 -0.00046 0.00019 -0.00045 -0.00025 2.61377 R46 2.32565 0.00009 0.00004 0.00010 0.00014 2.32579 R47 2.93914 -0.00048 0.00116 -0.00090 0.00027 2.93940 R48 2.91506 0.00014 -0.00156 -0.00044 -0.00201 2.91305 R49 2.65371 0.00017 -0.00053 0.00003 -0.00050 2.65320 R50 2.92029 0.00008 0.00047 0.00047 0.00094 2.92123 R51 2.90573 -0.00035 0.00084 -0.00100 -0.00019 2.90554 R52 2.65926 0.00010 -0.00061 -0.00039 -0.00100 2.65827 R53 2.89738 0.00021 -0.00073 0.00037 -0.00036 2.89702 R54 2.70925 -0.00014 0.00087 0.00060 0.00147 2.71072 R55 2.94656 -0.00014 -0.00081 -0.00011 -0.00087 2.94569 R56 2.67216 -0.00012 -0.00038 -0.00024 -0.00061 2.67155 R57 2.88635 -0.00034 0.00119 -0.00030 0.00089 2.88724 R58 2.71131 0.00019 0.00011 0.00041 0.00051 2.71183 R59 2.86571 -0.00016 -0.00017 -0.00105 -0.00121 2.86450 R60 2.69558 -0.00013 0.00094 -0.00038 0.00053 2.69611 R61 2.71868 -0.00001 0.00034 0.00041 0.00075 2.71943 R62 2.69951 0.00001 0.00007 0.00022 0.00029 2.69980 R63 2.73157 -0.00004 0.00133 -0.00110 0.00023 2.73180 R64 2.71441 -0.00019 0.00073 0.00029 0.00105 2.71546 R65 2.73744 -0.00059 0.00091 -0.00009 0.00082 2.73825 R66 2.75222 -0.00010 0.00008 0.00021 0.00029 2.75251 R67 3.02717 0.00016 -0.00054 -0.00002 -0.00056 3.02662 R68 1.83680 0.00015 -0.00015 0.00021 0.00006 1.83685 R69 3.03614 0.00007 -0.00032 0.00000 -0.00032 3.03582 R70 1.83729 0.00001 -0.00007 0.00003 -0.00004 1.83725 R71 3.01522 -0.00012 -0.00045 -0.00023 -0.00068 3.01453 R72 1.83561 0.00010 -0.00010 0.00013 0.00003 1.83564 R73 3.03080 -0.00034 -0.00027 -0.00029 -0.00056 3.03024 R74 1.83620 -0.00015 -0.00002 -0.00017 -0.00020 1.83601 R75 2.81215 -0.00014 0.00020 0.00001 0.00020 2.81235 R76 2.79829 0.00028 -0.00029 0.00036 0.00007 2.79836 R77 2.78941 -0.00009 -0.00006 -0.00009 -0.00015 2.78926 R78 3.02225 0.00020 -0.00078 0.00008 -0.00071 3.02154 R79 3.02926 0.00031 0.00068 0.00091 0.00159 3.03085 R80 3.00703 0.00015 -0.00019 0.00013 -0.00006 3.00697 R81 3.06542 -0.00105 -0.00149 -0.00151 -0.00301 3.06241 R82 3.12016 -0.00005 -0.00056 0.00014 -0.00042 3.11974 A1 2.02033 -0.00000 0.00016 0.00004 0.00019 2.02052 A2 2.01203 0.00003 -0.00015 -0.00004 -0.00019 2.01185 A3 2.25072 -0.00002 -0.00002 0.00000 -0.00001 2.25071 A4 2.16895 -0.00003 -0.00051 -0.00017 -0.00068 2.16826 A5 2.13294 -0.00003 0.00046 0.00029 0.00074 2.13369 A6 1.98129 0.00007 0.00008 -0.00014 -0.00006 1.98123 A7 2.03227 0.00003 -0.00015 -0.00001 -0.00016 2.03211 A8 1.93246 -0.00003 0.00022 -0.00028 -0.00006 1.93240 A9 2.31687 -0.00000 -0.00008 0.00033 0.00025 2.31712 A10 2.21512 -0.00003 0.00019 -0.00003 0.00016 2.21529 A11 1.83682 -0.00005 -0.00013 0.00008 -0.00006 1.83676 A12 2.23123 0.00008 -0.00006 -0.00005 -0.00011 2.23112 A13 2.05917 0.00001 0.00004 0.00002 0.00006 2.05923 A14 2.14336 -0.00010 0.00002 -0.00005 -0.00003 2.14332 A15 2.08063 0.00009 -0.00005 0.00003 -0.00002 2.08060 A16 2.06590 0.00004 -0.00015 0.00026 0.00010 2.06600 A17 2.06461 0.00000 -0.00020 -0.00012 -0.00033 2.06427 A18 2.15249 -0.00004 0.00038 -0.00010 0.00029 2.15278 A19 2.13960 -0.00022 0.00112 -0.00076 0.00035 2.13994 A20 2.00220 0.00007 -0.00026 0.00066 0.00039 2.00258 A21 2.14033 0.00015 -0.00082 0.00016 -0.00064 2.13969 A22 2.08137 -0.00005 -0.00003 0.00014 0.00010 2.08147 A23 2.03522 0.00005 -0.00013 0.00020 0.00006 2.03527 A24 2.16647 0.00000 0.00017 -0.00032 -0.00013 2.16634 A25 2.02465 0.00009 -0.00041 0.00027 -0.00015 2.02450 A26 2.12330 0.00010 -0.00051 0.00027 -0.00023 2.12307 A27 2.13520 -0.00019 0.00092 -0.00055 0.00036 2.13556 A28 2.01638 0.00003 0.00001 -0.00015 -0.00014 2.01624 A29 2.16000 0.00004 0.00020 0.00032 0.00052 2.16053 A30 2.10635 -0.00007 -0.00017 -0.00016 -0.00034 2.10601 A31 1.82921 0.00000 -0.00006 0.00012 0.00006 1.82927 A32 1.91876 0.00003 0.00024 0.00023 0.00046 1.91922 A33 1.93037 0.00005 -0.00044 0.00042 -0.00002 1.93035 A34 1.91477 0.00001 -0.00025 -0.00038 -0.00063 1.91414 A35 1.94283 0.00002 0.00049 -0.00011 0.00038 1.94320 A36 1.92578 -0.00010 0.00003 -0.00027 -0.00023 1.92555 A37 1.93307 -0.00006 0.00039 -0.00053 -0.00014 1.93293 A38 1.94946 0.00011 -0.00051 0.00103 0.00053 1.94999 A39 1.94437 -0.00002 0.00035 0.00009 0.00044 1.94481 A40 1.77025 -0.00001 -0.00008 -0.00046 -0.00057 1.76968 A41 1.96733 0.00010 -0.00054 -0.00003 -0.00056 1.96677 A42 1.89245 -0.00012 0.00032 -0.00010 0.00023 1.89268 A43 1.90037 0.00001 0.00036 0.00029 0.00063 1.90100 A44 1.90528 0.00008 -0.00006 0.00006 0.00000 1.90528 A45 1.88455 -0.00006 0.00058 -0.00072 -0.00012 1.88443 A46 1.75973 -0.00003 -0.00120 0.00010 -0.00102 1.75872 A47 1.99905 0.00009 -0.00013 0.00024 0.00008 1.99913 A48 2.00993 -0.00008 0.00037 0.00011 0.00043 2.01036 A49 1.91983 -0.00007 0.00116 0.00010 0.00126 1.92108 A50 1.93637 -0.00004 0.00099 0.00090 0.00189 1.93825 A51 1.89362 0.00007 -0.00096 -0.00012 -0.00108 1.89255 A52 1.79368 0.00020 0.00004 0.00010 0.00012 1.79380 A53 2.02584 -0.00010 -0.00047 -0.00051 -0.00097 2.02487 A54 1.89265 -0.00006 -0.00063 -0.00039 -0.00101 1.89164 A55 1.96603 -0.00002 0.00049 -0.00108 -0.00063 1.96539 A56 1.94489 -0.00001 0.00004 -0.00064 -0.00066 1.94423 A57 1.94515 0.00000 -0.00001 0.00074 0.00076 1.94591 A58 1.79897 -0.00002 -0.00021 0.00021 0.00015 1.79912 A59 1.93066 0.00008 -0.00011 0.00044 0.00028 1.93094 A60 1.87089 -0.00004 -0.00024 0.00034 0.00007 1.87096 A61 1.89834 -0.00024 0.00163 -0.00053 0.00111 1.89945 A62 1.92113 0.00010 -0.00168 0.00034 -0.00135 1.91978 A63 1.90309 0.00014 -0.00086 -0.00030 -0.00117 1.90192 A64 1.97847 0.00024 0.00038 0.00075 0.00115 1.97961 A65 1.87398 0.00002 0.00039 -0.00067 -0.00031 1.87367 A66 1.88714 -0.00026 0.00013 0.00035 0.00049 1.88763 A67 1.89275 -0.00002 -0.00089 -0.00047 -0.00136 1.89138 A68 1.91006 -0.00008 0.00064 -0.00026 0.00039 1.91045 A69 1.92515 -0.00001 -0.00005 0.00028 0.00022 1.92537 A70 1.98207 0.00001 0.00117 0.00007 0.00121 1.98328 A71 1.81239 -0.00001 -0.00056 -0.00074 -0.00124 1.81114 A72 1.93912 0.00010 -0.00040 0.00110 0.00068 1.93980 A73 1.92350 0.00012 0.00034 0.00021 0.00055 1.92405 A74 1.86817 0.00010 -0.00057 -0.00014 -0.00072 1.86745 A75 1.93369 -0.00005 -0.00083 -0.00015 -0.00097 1.93272 A76 2.01794 -0.00034 -0.00039 -0.00075 -0.00113 2.01681 A77 1.81946 -0.00007 0.00103 0.00035 0.00136 1.82082 A78 1.90141 0.00025 0.00040 0.00050 0.00092 1.90232 A79 1.87886 0.00003 0.00058 -0.00062 -0.00006 1.87880 A80 1.86645 0.00010 0.00003 0.00097 0.00102 1.86746 A81 1.92668 -0.00008 0.00020 -0.00034 -0.00017 1.92651 A82 2.03648 -0.00030 -0.00062 -0.00061 -0.00131 2.03517 A83 1.85886 -0.00007 -0.00004 -0.00042 -0.00029 1.85857 A84 1.89606 0.00033 -0.00011 0.00099 0.00081 1.89686 A85 1.90700 -0.00010 0.00031 -0.00028 0.00002 1.90703 A86 1.93264 0.00004 0.00163 -0.00167 -0.00004 1.93260 A87 1.84133 0.00029 -0.00075 0.00059 -0.00016 1.84117 A88 1.94665 0.00031 -0.00056 0.00204 0.00148 1.94813 A89 1.90222 0.00027 0.00011 0.00038 0.00048 1.90270 A90 1.93081 -0.00081 -0.00074 -0.00112 -0.00186 1.92895 A91 1.91288 0.00000 -0.00083 0.00031 -0.00051 1.91237 A92 1.92635 0.00007 -0.00002 0.00025 0.00023 1.92658 A93 1.85825 0.00020 0.00016 0.00052 0.00068 1.85893 A94 1.91965 0.00009 0.00089 -0.00062 0.00027 1.91992 A95 1.91070 -0.00001 0.00021 -0.00082 -0.00061 1.91009 A96 1.93504 -0.00034 -0.00045 0.00039 -0.00006 1.93498 A97 1.93680 -0.00003 -0.00000 -0.00002 -0.00002 1.93678 A98 2.07064 0.00003 -0.00006 0.00004 -0.00003 2.07062 A99 1.82901 0.00005 -0.00025 0.00029 0.00004 1.82906 A100 1.84487 -0.00004 0.00008 0.00007 0.00015 1.84502 A101 2.22442 -0.00021 0.00091 0.00044 0.00136 2.22578 A102 2.17519 0.00024 -0.00076 -0.00006 -0.00083 2.17436 A103 2.05690 -0.00012 0.00052 0.00011 0.00061 2.05751 A104 2.11233 -0.00012 0.00278 0.00022 0.00294 2.11527 A105 2.10437 0.00026 -0.00212 0.00129 -0.00088 2.10349 A106 2.05580 -0.00016 0.00100 -0.00049 0.00049 2.05630 A107 2.02448 0.00012 -0.00003 0.00066 0.00063 2.02511 A108 2.07635 0.00010 -0.00023 0.00034 0.00010 2.07645 A109 2.02687 0.00006 0.00057 0.00154 0.00223 2.02910 A110 2.00285 0.00002 0.00047 0.00094 0.00151 2.00437 A111 2.10285 0.00006 0.00116 0.00138 0.00264 2.10549 A112 1.94287 0.00006 0.00034 0.00046 0.00081 1.94368 A113 1.95302 -0.00010 0.00098 -0.00001 0.00097 1.95399 A114 1.99739 -0.00007 -0.00005 -0.00059 -0.00064 1.99676 A115 1.91302 -0.00028 0.00201 -0.00124 0.00077 1.91379 A116 1.93845 -0.00006 0.00004 0.00071 0.00069 1.93914 A117 1.89660 0.00011 -0.00095 -0.00111 -0.00184 1.89476 A118 1.85849 -0.00010 0.00071 -0.00019 0.00051 1.85900 A119 1.90191 -0.00003 0.00015 -0.00031 -0.00016 1.90175 A120 1.92221 -0.00020 0.00060 0.00023 0.00083 1.92303 A121 2.13928 -0.00017 -0.00006 -0.00070 -0.00076 2.13852 A122 2.11659 0.00008 0.00012 -0.00084 -0.00072 2.11587 A123 2.12149 -0.00039 0.00115 -0.00135 -0.00020 2.12128 A124 2.21306 0.00011 0.00189 0.00230 0.00419 2.21726 A125 1.80815 -0.00001 -0.00003 -0.00005 -0.00008 1.80807 A126 2.01179 -0.00000 -0.00001 -0.00006 -0.00008 2.01172 A127 1.78090 -0.00001 0.00015 0.00026 0.00040 1.78131 A128 2.02148 0.00007 0.00015 0.00018 0.00034 2.02181 A129 1.78063 0.00004 -0.00001 0.00016 0.00015 1.78078 A130 2.02619 -0.00009 -0.00023 -0.00043 -0.00066 2.02553 A131 1.97987 -0.00011 0.00139 0.00002 0.00142 1.98129 A132 1.87584 -0.00041 -0.00073 -0.00020 -0.00093 1.87491 A133 1.77650 -0.00003 -0.00035 -0.00021 -0.00056 1.77594 A134 2.03281 0.00039 -0.00124 0.00028 -0.00096 2.03185 A135 2.00442 0.00008 -0.00029 -0.00034 -0.00063 2.00379 A136 1.76544 0.00002 0.00125 0.00042 0.00167 1.76711 A137 2.04400 0.00004 0.00004 0.00040 0.00044 2.04444 A138 1.76663 -0.00013 0.00031 -0.00011 0.00020 1.76683 A139 1.72348 0.00035 -0.00021 0.00003 -0.00018 1.72330 A140 2.06906 0.00021 0.00022 -0.00009 0.00013 2.06919 A141 1.99403 -0.00017 0.00080 -0.00034 0.00046 1.99449 A142 1.81861 -0.00031 -0.00140 0.00013 -0.00126 1.81734 D1 3.12549 0.00002 0.00024 0.00004 0.00028 3.12577 D2 -0.03183 0.00003 -0.00061 0.00029 -0.00032 -0.03215 D3 -3.13827 0.00001 -0.00096 0.00042 -0.00055 -3.13881 D4 0.01899 0.00000 -0.00012 0.00016 0.00004 0.01903 D5 -3.11389 0.00006 -0.00327 0.00238 -0.00089 -3.11478 D6 0.02358 0.00001 -0.00032 -0.00029 -0.00061 0.02297 D7 3.11270 -0.00008 0.00341 -0.00213 0.00129 3.11399 D8 0.25882 -0.00013 0.00269 -0.00370 -0.00102 0.25780 D9 -0.02487 -0.00003 0.00054 0.00048 0.00102 -0.02385 D10 -2.87875 -0.00008 -0.00017 -0.00110 -0.00129 -2.88004 D11 0.04770 0.00000 -0.00083 0.00033 -0.00050 0.04720 D12 -3.09019 -0.00004 0.00056 -0.00035 0.00021 -3.08998 D13 3.13666 0.00001 -0.00104 0.00096 -0.00008 3.13658 D14 -0.00123 -0.00003 0.00035 0.00029 0.00064 -0.00060 D15 -0.05831 0.00003 -0.00002 0.00018 0.00016 -0.05815 D16 3.09159 0.00006 -0.00094 0.00028 -0.00065 3.09094 D17 -3.13284 0.00002 0.00023 -0.00060 -0.00037 -3.13321 D18 0.01706 0.00005 -0.00069 -0.00050 -0.00118 0.01588 D19 -0.01333 0.00001 -0.00003 -0.00001 -0.00003 -0.01337 D20 3.06406 0.00002 -0.00028 0.00075 0.00047 3.06453 D21 -0.00419 -0.00003 0.00109 -0.00054 0.00055 -0.00364 D22 3.13288 0.00002 -0.00061 0.00029 -0.00032 3.13256 D23 0.01453 0.00003 -0.00051 -0.00044 -0.00094 0.01358 D24 2.87881 -0.00001 0.00056 0.00119 0.00173 2.88054 D25 -3.12332 -0.00001 0.00090 -0.00112 -0.00022 -3.12354 D26 -0.25903 -0.00005 0.00197 0.00050 0.00245 -0.25658 D27 0.02968 -0.00004 0.00044 -0.00040 0.00005 0.02973 D28 -3.11991 -0.00007 0.00133 -0.00050 0.00083 -3.11908 D29 -2.96838 0.00010 -0.00100 0.00183 0.00083 -2.96755 D30 -0.35690 0.00015 0.00068 0.00267 0.00335 -0.35356 D31 0.18162 0.00013 -0.00193 0.00194 0.00001 0.18163 D32 2.79309 0.00018 -0.00025 0.00277 0.00252 2.79562 D33 0.02117 -0.00002 -0.00060 -0.00077 -0.00138 0.01979 D34 3.11055 0.00001 0.00029 0.00067 0.00095 3.11150 D35 -3.09942 -0.00005 -0.00188 -0.00256 -0.00445 -3.10387 D36 -0.01005 -0.00001 -0.00099 -0.00112 -0.00212 -0.01216 D37 -0.94538 0.00003 0.00159 0.00172 0.00331 -0.94207 D38 1.05741 0.00005 0.00151 0.00179 0.00329 1.06070 D39 -3.07908 0.00001 0.00197 0.00121 0.00318 -3.07590 D40 2.17523 0.00005 0.00287 0.00351 0.00638 2.18161 D41 -2.10517 0.00007 0.00278 0.00358 0.00636 -2.09881 D42 0.04152 0.00003 0.00325 0.00300 0.00625 0.04778 D43 3.07049 -0.00002 -0.00155 -0.00123 -0.00277 3.06772 D44 -0.21866 0.00022 0.00807 0.01127 0.01930 -0.19936 D45 -0.02267 -0.00004 -0.00241 -0.00253 -0.00493 -0.02760 D46 2.97136 0.00020 0.00720 0.00998 0.01714 2.98849 D47 0.01032 0.00001 0.00093 -0.00007 0.00084 0.01116 D48 -3.14051 0.00001 -0.00041 -0.00059 -0.00101 -3.14152 D49 -3.11401 -0.00005 0.00066 -0.00142 -0.00076 -3.11478 D50 0.01835 -0.00005 -0.00068 -0.00193 -0.00262 0.01573 D51 -3.10648 0.00001 0.00300 0.00278 0.00579 -3.10069 D52 0.18198 -0.00019 -0.00685 -0.00958 -0.01646 0.16552 D53 0.01827 0.00007 0.00327 0.00409 0.00736 0.02563 D54 -2.97646 -0.00014 -0.00658 -0.00826 -0.01489 -2.99135 D55 -3.13245 0.00001 0.00417 0.00082 0.00499 -3.12746 D56 0.04120 -0.00008 0.00275 0.00056 0.00330 0.04450 D57 0.01845 0.00001 0.00552 0.00134 0.00686 0.02531 D58 -3.09109 -0.00009 0.00409 0.00108 0.00517 -3.08591 D59 -2.17202 -0.00001 -0.00243 -0.00193 -0.00436 -2.17638 D60 2.08507 -0.00006 -0.00238 -0.00228 -0.00465 2.08042 D61 -0.04516 -0.00000 -0.00241 -0.00154 -0.00394 -0.04910 D62 0.95975 -0.00000 -0.00386 -0.00247 -0.00633 0.95342 D63 -1.06635 -0.00005 -0.00380 -0.00282 -0.00663 -1.07297 D64 3.08661 0.00000 -0.00383 -0.00208 -0.00592 3.08069 D65 2.95324 0.00006 0.00217 0.00295 0.00509 2.95833 D66 0.39570 -0.00020 -0.00264 -0.00431 -0.00692 0.38878 D67 -0.21935 0.00015 0.00356 0.00321 0.00674 -0.21261 D68 -2.77689 -0.00011 -0.00126 -0.00404 -0.00527 -2.78216 D69 -0.58573 -0.00001 0.00222 -0.00301 -0.00079 -0.58652 D70 -2.64871 -0.00003 0.00054 -0.00416 -0.00361 -2.65232 D71 1.57213 -0.00004 0.00153 -0.00347 -0.00194 1.57019 D72 1.48566 0.00009 0.00176 -0.00231 -0.00055 1.48512 D73 -0.57732 0.00006 0.00008 -0.00346 -0.00337 -0.58069 D74 -2.63967 0.00005 0.00107 -0.00277 -0.00170 -2.64137 D75 -2.77747 -0.00001 0.00186 -0.00270 -0.00084 -2.77830 D76 1.44274 -0.00004 0.00018 -0.00384 -0.00366 1.43908 D77 -0.61961 -0.00005 0.00117 -0.00316 -0.00199 -0.62160 D78 -1.81798 -0.00002 0.00308 0.00660 0.00967 -1.80831 D79 0.32513 0.00010 0.00238 0.00716 0.00954 0.33467 D80 2.40819 -0.00007 0.00302 0.00761 0.01063 2.41882 D81 2.40562 0.00001 0.00289 0.00703 0.00992 2.41553 D82 -1.73446 0.00013 0.00219 0.00759 0.00978 -1.72468 D83 0.34860 -0.00004 0.00284 0.00803 0.01088 0.35948 D84 0.33109 -0.00005 0.00341 0.00733 0.01074 0.34182 D85 2.47420 0.00007 0.00271 0.00789 0.01060 2.48480 D86 -1.72593 -0.00010 0.00336 0.00833 0.01170 -1.71423 D87 -0.84045 0.00011 -0.00366 0.00199 -0.00167 -0.84211 D88 1.34516 0.00009 -0.00329 0.00134 -0.00194 1.34323 D89 -2.99258 0.00006 -0.00348 0.00071 -0.00278 -2.99537 D90 0.62460 -0.00002 0.00367 -0.00436 -0.00068 0.62392 D91 -1.47368 0.00001 0.00351 -0.00318 0.00034 -1.47333 D92 2.81449 0.00003 0.00394 -0.00386 0.00007 2.81456 D93 2.62735 0.00006 0.00318 -0.00414 -0.00092 2.62644 D94 0.52907 0.00010 0.00302 -0.00296 0.00010 0.52918 D95 -1.46594 0.00012 0.00345 -0.00364 -0.00017 -1.46612 D96 -1.48687 -0.00001 0.00275 -0.00381 -0.00104 -1.48791 D97 2.69803 0.00003 0.00259 -0.00263 -0.00002 2.69801 D98 0.70302 0.00005 0.00302 -0.00331 -0.00029 0.70272 D99 -2.95680 -0.00001 -0.00359 -0.00146 -0.00503 -2.96182 D100 -0.82951 -0.00011 -0.00263 -0.00209 -0.00471 -0.83422 D101 1.27883 0.00001 -0.00284 -0.00119 -0.00404 1.27478 D102 1.32732 -0.00004 -0.00340 -0.00185 -0.00525 1.32207 D103 -2.82858 -0.00014 -0.00245 -0.00248 -0.00494 -2.83351 D104 -0.72024 -0.00001 -0.00266 -0.00158 -0.00427 -0.72451 D105 -0.83418 -0.00008 -0.00262 -0.00227 -0.00488 -0.83907 D106 1.29310 -0.00018 -0.00166 -0.00290 -0.00457 1.28854 D107 -2.88175 -0.00006 -0.00187 -0.00201 -0.00390 -2.88564 D108 2.37934 -0.00014 0.00464 -0.00023 0.00441 2.38375 D109 -1.78367 -0.00011 0.00544 -0.00023 0.00518 -1.77849 D110 0.24555 -0.00014 0.00402 0.00016 0.00420 0.24976 D111 2.77361 -0.00001 -0.00456 -0.00314 -0.00770 2.76591 D112 0.65270 0.00001 -0.00379 -0.00257 -0.00636 0.64634 D113 -1.43386 -0.00005 -0.00479 -0.00301 -0.00781 -1.44167 D114 -1.45827 -0.00001 -0.00275 -0.00256 -0.00531 -1.46358 D115 2.70400 0.00002 -0.00198 -0.00199 -0.00397 2.70003 D116 0.61744 -0.00005 -0.00298 -0.00243 -0.00542 0.61202 D117 0.69563 -0.00004 -0.00358 -0.00329 -0.00687 0.68876 D118 -1.42528 -0.00002 -0.00281 -0.00272 -0.00553 -1.43081 D119 2.77134 -0.00008 -0.00381 -0.00316 -0.00698 2.76437 D120 1.22761 -0.00008 -0.00111 -0.00057 -0.00169 1.22592 D121 -0.94380 0.00003 -0.00152 -0.00024 -0.00176 -0.94556 D122 -2.95086 -0.00012 -0.00086 0.00022 -0.00063 -2.95150 D123 1.92768 0.00006 -0.00347 0.00903 0.00554 1.93321 D124 -0.16915 0.00012 -0.00352 0.00866 0.00513 -0.16402 D125 -2.28904 -0.00005 -0.00296 0.00810 0.00516 -2.28388 D126 -2.24277 0.00002 -0.00300 0.00755 0.00454 -2.23824 D127 1.94358 0.00007 -0.00305 0.00717 0.00413 1.94771 D128 -0.17631 -0.00010 -0.00249 0.00662 0.00416 -0.17215 D129 -0.20490 0.00009 -0.00333 0.00828 0.00495 -0.19995 D130 -2.30172 0.00014 -0.00338 0.00791 0.00454 -2.29718 D131 1.86157 -0.00003 -0.00281 0.00735 0.00457 1.86614 D132 1.46232 0.00006 -0.00340 0.00497 0.00157 1.46389 D133 -0.73929 0.00003 -0.00395 0.00550 0.00162 -0.73767 D134 -2.68846 0.00003 -0.00352 0.00486 0.00127 -2.68718 D135 0.88750 0.00001 0.00067 0.00291 0.00357 0.89107 D136 3.01523 0.00013 0.00182 0.00279 0.00460 3.01983 D137 -1.14761 0.00012 0.00106 0.00389 0.00494 -1.14267 D138 -1.24297 0.00008 -0.00048 0.00282 0.00233 -1.24064 D139 0.88476 0.00020 0.00067 0.00269 0.00336 0.88812 D140 3.00511 0.00019 -0.00009 0.00379 0.00369 3.00880 D141 2.96471 0.00008 -0.00128 0.00295 0.00168 2.96639 D142 -1.19074 0.00020 -0.00013 0.00283 0.00271 -1.18804 D143 0.92961 0.00019 -0.00090 0.00393 0.00304 0.93265 D144 -2.01792 0.00021 -0.00684 -0.00902 -0.01586 -2.03377 D145 0.03601 0.00001 -0.00515 -0.01018 -0.01534 0.02068 D146 2.17666 0.00016 -0.00439 -0.00947 -0.01386 2.16280 D147 -2.72223 0.00011 0.00449 -0.00091 0.00358 -2.71865 D148 1.44818 0.00000 0.00495 -0.00106 0.00390 1.45208 D149 -0.66753 0.00018 0.00439 0.00013 0.00452 -0.66301 D150 1.44333 0.00018 0.00437 -0.00016 0.00422 1.44755 D151 -0.66945 0.00007 0.00484 -0.00031 0.00454 -0.66491 D152 -2.78516 0.00025 0.00428 0.00087 0.00517 -2.77999 D153 -0.59211 0.00011 0.00459 -0.00001 0.00456 -0.58755 D154 -2.70489 0.00000 0.00506 -0.00016 0.00488 -2.70001 D155 1.46258 0.00018 0.00450 0.00102 0.00550 1.46809 D156 -1.38200 0.00004 0.00256 0.00684 0.00940 -1.37260 D157 0.64287 0.00001 0.00120 0.00603 0.00726 0.65013 D158 2.77987 0.00007 0.00205 0.00625 0.00831 2.78817 D159 -3.00119 0.00013 0.00435 0.00490 0.00926 -2.99193 D160 0.47881 0.00013 0.00329 0.00301 0.00630 0.48510 D161 -0.85085 0.00013 0.00409 0.00455 0.00865 -0.84220 D162 2.62914 0.00013 0.00302 0.00266 0.00569 2.63483 D163 1.19024 0.00000 0.00545 0.00488 0.01032 1.20056 D164 -1.61295 -0.00000 0.00438 0.00299 0.00736 -1.60559 D165 1.65359 0.00020 0.00546 0.00836 0.01381 1.66740 D166 -0.41517 0.00013 0.00488 0.00799 0.01287 -0.40230 D167 -2.57891 0.00044 0.00452 0.00841 0.01293 -2.56598 D168 3.07366 -0.00007 -0.01236 0.00254 -0.00982 3.06383 D169 -0.21950 0.00014 -0.00232 0.01529 0.01296 -0.20654 D170 -1.10609 -0.00015 -0.01200 0.00208 -0.00998 -1.11607 D171 1.88394 0.00006 -0.00196 0.01482 0.01281 1.89674 D172 0.99411 -0.00020 -0.01256 0.00188 -0.01062 0.98349 D173 -2.29904 0.00001 -0.00252 0.01462 0.01216 -2.28688 D174 1.74560 0.00005 0.00158 -0.00898 -0.00738 1.73822 D175 -0.28919 0.00009 0.00081 -0.00783 -0.00706 -0.29625 D176 -2.49622 0.00031 0.00166 -0.00742 -0.00577 -2.50199 D177 2.57602 0.00018 -0.00242 -0.00302 -0.00545 2.57058 D178 0.53005 0.00001 -0.00244 -0.00319 -0.00562 0.52442 D179 -1.61632 -0.00003 -0.00132 -0.00527 -0.00659 -1.62291 D180 -2.10222 -0.00012 0.00188 0.00321 0.00509 -2.09713 D181 -0.03580 -0.00001 0.00110 0.00344 0.00454 -0.03126 D182 2.08518 -0.00013 0.00206 0.00237 0.00443 2.08961 D183 2.75632 0.00004 0.00155 0.00113 0.00269 2.75901 D184 0.52980 -0.00004 0.00139 0.00097 0.00236 0.53216 D185 -1.68193 0.00007 0.00158 0.00137 0.00295 -1.67898 D186 -1.58104 0.00000 0.00008 0.00105 0.00113 -1.57991 D187 0.63943 0.00004 0.00014 0.00105 0.00120 0.64063 D188 2.85700 0.00000 -0.00006 0.00074 0.00068 2.85768 D189 2.79840 -0.00046 -0.00193 -0.01603 -0.01795 2.78045 D190 0.52546 -0.00056 -0.00075 -0.01625 -0.01700 0.50846 D191 -1.32169 -0.00044 -0.00175 -0.01657 -0.01832 -1.34002 D192 -0.10334 0.00003 0.00260 0.00138 0.00398 -0.09936 D193 -2.38031 -0.00017 0.00203 0.00131 0.00334 -2.37698 D194 2.04460 0.00009 0.00347 0.00119 0.00465 2.04925 D195 -3.06959 0.00018 0.00541 0.00721 0.01262 -3.05697 D196 -1.20328 0.00018 0.00542 0.00727 0.01269 -1.19059 D197 1.01125 0.00024 0.00546 0.00736 0.01282 1.02406 D198 1.90054 -0.00014 -0.00043 -0.00007 -0.00050 1.90004 D199 -0.34237 0.00006 -0.00070 -0.00015 -0.00086 -0.34323 D200 -2.52770 -0.00029 -0.00055 -0.00020 -0.00074 -2.52844 D201 2.75676 0.00026 -0.00218 0.00131 -0.00087 2.75589 D202 0.49555 0.00017 -0.00266 0.00093 -0.00173 0.49382 D203 -1.74392 0.00052 -0.00266 0.00134 -0.00133 -1.74525 D204 -2.53867 0.00007 -0.00531 -0.00450 -0.00981 -2.54848 D205 -0.39223 -0.00004 -0.00400 -0.00480 -0.00880 -0.40102 D206 1.81204 0.00051 -0.00481 -0.00436 -0.00916 1.80288 D207 -3.02600 0.00006 0.00158 -0.00001 0.00157 -3.02443 D208 -0.84255 0.00026 0.00189 0.00032 0.00222 -0.84033 D209 1.44195 0.00016 0.00163 0.00006 0.00169 1.44364 Item Value Threshold Converged? Maximum Force 0.001055 0.002500 YES RMS Force 0.000155 0.001667 YES Maximum Displacement 0.041337 0.010000 NO RMS Displacement 0.011701 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.169761 -4.422408 -4.013913 2 1 0 -1.749312 -0.686690 1.214382 3 1 0 7.401298 0.561008 3.399015 4 1 0 5.257797 1.033560 2.336750 5 1 0 6.110875 -1.481057 -0.904824 6 1 0 9.123859 -0.376161 1.740001 7 1 0 8.360673 -1.714824 2.572801 8 1 0 -5.629384 1.342472 0.937431 9 1 0 2.832220 0.866072 2.532695 10 1 0 -3.953978 -0.319173 1.351612 11 1 0 3.481210 -1.356822 1.869486 12 1 0 -4.968841 1.720288 -1.771392 13 1 0 1.875878 1.253708 -0.343283 14 1 0 -4.438662 -1.526138 -1.417892 15 1 0 4.158783 -0.547487 -0.781369 16 1 0 -4.246528 3.358410 -0.093334 17 1 0 -3.149812 2.178759 0.671223 18 1 0 3.173459 3.374080 1.387332 19 1 0 1.434719 3.012790 1.573561 20 1 0 1.894044 -4.337610 -2.198954 21 1 0 1.870126 -3.208703 -0.878769 22 1 0 10.181221 -3.387755 -0.327974 23 1 0 9.886216 -2.607013 1.172034 24 1 0 -7.243832 0.088180 0.034547 25 1 0 0.400531 0.626622 1.251976 26 1 0 1.326538 -1.528805 0.572551 27 6 0 -1.774024 -3.922092 -3.132338 28 6 0 -1.607244 -1.382737 0.401498 29 6 0 -0.746006 -2.772843 -0.969816 30 6 0 -2.049324 -2.564064 -1.418074 31 6 0 0.066719 -3.610544 -1.766710 32 6 0 7.144320 0.059327 2.470598 33 6 0 5.958635 0.326421 1.910474 34 6 0 6.431095 -1.082881 0.052048 35 6 0 7.651337 -1.415083 0.531279 36 6 0 8.465934 -2.306589 -0.327786 37 6 0 8.154543 -0.888486 1.865438 38 6 0 -5.414620 0.693375 0.075804 39 6 0 2.316584 0.510473 1.628619 40 6 0 -4.621580 -0.568614 0.520708 41 6 0 3.068452 -0.721327 1.074536 42 6 0 -4.418420 1.350892 -0.899668 43 6 0 2.540129 1.519470 0.490200 44 6 0 -3.823692 -0.928796 -0.737804 45 6 0 4.199107 -0.085237 0.210341 46 6 0 -3.612516 2.486507 -0.270974 47 6 0 2.290446 2.958503 0.895886 48 7 0 -2.625773 -3.110476 -2.491788 49 7 0 -0.492333 -4.192384 -2.848001 50 7 0 -0.496352 -2.031491 0.175301 51 7 0 -2.608371 -1.665782 -0.512555 52 7 0 5.551605 -0.243396 0.695635 53 7 0 1.367594 -3.854633 -1.483805 54 7 0 9.704840 -2.654144 0.179580 55 8 0 -7.011625 -3.158398 2.129505 56 8 0 -5.709722 -1.377174 3.349280 57 8 0 -0.895615 1.421990 -2.411412 58 8 0 1.100573 5.732415 -1.476314 59 8 0 8.108276 -2.702484 -1.436888 60 8 0 -7.655926 -0.658163 1.744543 61 8 0 -0.709335 1.660471 0.144242 62 8 0 -0.073466 4.992112 0.755882 63 8 0 -3.500359 0.333064 -1.324549 64 8 0 3.903390 1.318108 0.120741 65 8 0 -6.585099 0.375919 -0.631628 66 8 0 0.970822 0.272404 1.961842 67 8 0 2.238756 -1.459458 0.199678 68 8 0 -5.409591 -1.706375 0.897795 69 8 0 -2.578149 2.938757 -1.179389 70 8 0 2.037043 3.790432 -0.272559 71 8 0 -0.205646 3.636078 -1.491655 72 15 0 -6.557629 -1.627296 2.007901 73 15 0 -1.094170 2.333511 -1.117411 74 15 0 0.665811 4.577409 -0.452469 75 1 0 -7.792082 -3.341069 1.579646 76 1 0 -6.267964 -1.056067 4.077628 77 1 0 -1.416650 1.700611 -3.182428 78 1 0 0.724826 6.581377 -1.189904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0792247 0.0302426 0.0253979 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.6378917894 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64221991 A.U. after 10 cycles Convg = 0.5133D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002656015 RMS 0.000295900 Step number 66 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 9.45D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.19414 0.00128 0.00259 0.00285 0.00455 Eigenvalues --- 0.00494 0.00674 0.00724 0.00935 0.01110 Eigenvalues --- 0.01271 0.01310 0.01400 0.01608 0.01747 Eigenvalues --- 0.01849 0.01982 0.02073 0.02140 0.02230 Eigenvalues --- 0.02253 0.02295 0.02339 0.02418 0.02424 Eigenvalues --- 0.02495 0.02559 0.02610 0.02625 0.02700 Eigenvalues --- 0.02863 0.02915 0.02990 0.03113 0.03149 Eigenvalues --- 0.03222 0.03530 0.03622 0.03693 0.03943 Eigenvalues --- 0.04140 0.04204 0.04401 0.04463 0.04511 Eigenvalues --- 0.04776 0.04886 0.05024 0.05040 0.05062 Eigenvalues --- 0.05149 0.05184 0.05324 0.05458 0.05489 Eigenvalues --- 0.05620 0.05625 0.05707 0.05724 0.05789 Eigenvalues --- 0.05996 0.06056 0.06114 0.06304 0.06384 Eigenvalues --- 0.06604 0.06958 0.07111 0.07127 0.07619 Eigenvalues --- 0.08017 0.08126 0.08473 0.08505 0.08844 Eigenvalues --- 0.09995 0.10163 0.10742 0.11164 0.11453 Eigenvalues --- 0.12022 0.12077 0.12745 0.13725 0.14059 Eigenvalues --- 0.14364 0.14465 0.14576 0.14803 0.15296 Eigenvalues --- 0.15396 0.15505 0.15681 0.15931 0.15964 Eigenvalues --- 0.15986 0.15992 0.16000 0.16001 0.16003 Eigenvalues --- 0.16020 0.16052 0.16092 0.16272 0.16372 Eigenvalues --- 0.16561 0.16785 0.17028 0.17298 0.18518 Eigenvalues --- 0.18839 0.19184 0.19481 0.19798 0.19956 Eigenvalues --- 0.20502 0.20685 0.20795 0.21172 0.21556 Eigenvalues --- 0.21964 0.22075 0.22492 0.23129 0.23381 Eigenvalues --- 0.23530 0.23569 0.23628 0.24079 0.24383 Eigenvalues --- 0.24900 0.24958 0.25007 0.25114 0.25210 Eigenvalues --- 0.25267 0.25582 0.25750 0.25985 0.26736 Eigenvalues --- 0.27041 0.27746 0.28115 0.28673 0.28960 Eigenvalues --- 0.29747 0.30020 0.32076 0.33834 0.33925 Eigenvalues --- 0.34094 0.34133 0.34142 0.34235 0.34264 Eigenvalues --- 0.34315 0.34334 0.34358 0.34398 0.34472 Eigenvalues --- 0.34495 0.34594 0.34690 0.36298 0.37004 Eigenvalues --- 0.37420 0.38509 0.39217 0.39611 0.39896 Eigenvalues --- 0.40397 0.41122 0.41794 0.42780 0.43216 Eigenvalues --- 0.44102 0.44377 0.45087 0.47756 0.48421 Eigenvalues --- 0.48593 0.49033 0.49837 0.50084 0.50345 Eigenvalues --- 0.50716 0.50893 0.51370 0.51808 0.52544 Eigenvalues --- 0.53087 0.53358 0.53629 0.54918 0.55448 Eigenvalues --- 0.56129 0.56432 0.57022 0.57662 0.59669 Eigenvalues --- 0.60833 0.61105 0.61384 0.61763 0.62223 Eigenvalues --- 0.63776 0.65662 0.70798 0.72767 0.76681 Eigenvalues --- 0.76815 0.76873 0.77994 0.81295 0.90932 Eigenvalues --- 0.92637 0.94443 0.94670 0.96293 0.99126 Eigenvalues --- 0.99364 0.99729 1.00154 1.00809 1.01134 Eigenvalues --- 1.88735 5.66424 17.842651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.194140 Eigenvector: 1 R1 0.00594 R2 0.00082 R3 0.00816 R4 0.00912 R5 0.00049 R6 -0.00205 R7 0.00076 R8 -0.00665 R9 0.01021 R10 -0.00304 R11 -0.00666 R12 0.00184 R13 -0.00597 R14 -0.00208 R15 -0.00227 R16 -0.00489 R17 0.00031 R18 0.00213 R19 0.00050 R20 0.00441 R21 0.00534 R22 0.00661 R23 0.00853 R24 -0.00286 R25 0.00814 R26 0.01235 R27 -0.00201 R28 -0.00119 R29 0.00216 R30 -0.01207 R31 -0.00144 R32 0.00899 R33 0.00605 R34 -0.00352 R35 0.01025 R36 0.00002 R37 -0.00640 R38 -0.00074 R39 0.00088 R40 -0.00221 R41 0.00553 R42 0.00502 R43 -0.00179 R44 -0.00295 R45 0.01252 R46 -0.00183 R47 -0.00412 R48 -0.00627 R49 -0.00005 R50 0.02258 R51 -0.00033 R52 0.03629 R53 -0.02687 R54 0.02127 R55 -0.00770 R56 -0.01965 R57 0.03592 R58 0.00247 R59 0.01866 R60 0.02040 R61 0.00114 R62 0.00203 R63 0.02602 R64 0.00087 R65 0.03560 R66 -0.01390 R67 -0.00268 R68 0.00308 R69 0.00074 R70 0.00754 R71 -0.01171 R72 0.00372 R73 0.00138 R74 0.00687 R75 0.00631 R76 0.00403 R77 0.00187 R78 -0.02198 R79 0.01241 R80 0.00785 R81 -0.03282 R82 -0.02349 A1 0.00211 A2 -0.00078 A3 -0.00068 A4 0.00255 A5 -0.00958 A6 0.00728 A7 -0.00817 A8 -0.00345 A9 0.01425 A10 0.00882 A11 0.00268 A12 -0.01157 A13 0.00101 A14 0.01245 A15 -0.01355 A16 -0.00388 A17 -0.00507 A18 0.00907 A19 0.00740 A20 -0.00725 A21 0.00031 A22 -0.01757 A23 0.01236 A24 0.00491 A25 -0.01011 A26 0.00139 A27 0.00859 A28 -0.00742 A29 0.00889 A30 -0.00121 A31 -0.00243 A32 0.00561 A33 0.00019 A34 -0.00288 A35 0.00759 A36 -0.00765 A37 0.00386 A38 0.01210 A39 -0.00570 A40 -0.00124 A41 -0.02533 A42 0.01749 A43 -0.00781 A44 -0.01655 A45 0.04587 A46 0.01216 A47 -0.00327 A48 -0.03424 A49 -0.02234 A50 -0.01654 A51 -0.00863 A52 0.01397 A53 0.03698 A54 -0.00390 A55 -0.00298 A56 0.00940 A57 0.00157 A58 0.02719 A59 -0.02612 A60 -0.00776 A61 0.00320 A62 -0.02353 A63 0.00902 A64 0.00653 A65 0.00427 A66 0.00154 A67 0.01738 A68 0.01260 A69 0.00355 A70 0.00048 A71 -0.01017 A72 -0.02400 A73 0.01962 A74 0.00812 A75 -0.03411 A76 -0.06626 A77 0.00487 A78 0.06716 A79 0.01706 A80 0.01365 A81 -0.00577 A82 0.01131 A83 -0.02284 A84 -0.01397 A85 -0.00113 A86 0.00553 A87 -0.05226 A88 0.00556 A89 0.02052 A90 0.01892 A91 -0.00549 A92 -0.01518 A93 0.05327 A94 0.05146 A95 -0.02079 A96 -0.06378 A97 -0.00142 A98 0.00205 A99 -0.00287 A100 -0.00436 A101 0.01783 A102 -0.00881 A103 -0.00778 A104 0.00480 A105 0.00568 A106 0.01319 A107 0.00086 A108 0.01226 A109 -0.01159 A110 -0.01152 A111 -0.00572 A112 -0.00280 A113 0.00231 A114 0.00095 A115 0.02149 A116 -0.00443 A117 0.03226 A118 -0.01365 A119 0.01796 A120 -0.04448 A121 0.00276 A122 0.08999 A123 -0.05358 A124 -0.03525 A125 -0.01916 A126 0.00471 A127 0.01449 A128 0.01239 A129 -0.00530 A130 -0.00886 A131 0.02161 A132 -0.02707 A133 -0.01176 A134 0.00760 A135 -0.04289 A136 0.05195 A137 -0.00120 A138 0.04885 A139 0.02269 A140 -0.00094 A141 0.04039 A142 -0.11608 D1 -0.02047 D2 0.03069 D3 0.02235 D4 -0.02862 D5 -0.03162 D6 0.04060 D7 0.05483 D8 0.04020 D9 -0.01580 D10 -0.03043 D11 -0.01897 D12 -0.00294 D13 0.02561 D14 0.04164 D15 0.02151 D16 0.03563 D17 -0.03436 D18 -0.02025 D19 -0.05054 D20 0.00277 D21 -0.00538 D22 -0.02491 D23 -0.01628 D24 0.00335 D25 -0.00012 D26 0.01950 D27 -0.00076 D28 -0.01424 D29 -0.04694 D30 0.00775 D31 -0.03272 D32 0.02197 D33 -0.00190 D34 0.00988 D35 -0.00972 D36 0.00206 D37 -0.01385 D38 -0.01526 D39 -0.01276 D40 -0.00602 D41 -0.00743 D42 -0.00493 D43 0.01079 D44 0.03556 D45 -0.00050 D46 0.02427 D47 -0.01796 D48 -0.03107 D49 0.00665 D50 -0.00646 D51 0.02709 D52 0.00255 D53 0.00283 D54 -0.02171 D55 0.01149 D56 0.00195 D57 0.02476 D58 0.01521 D59 0.00512 D60 0.00338 D61 0.00717 D62 -0.00895 D63 -0.01069 D64 -0.00690 D65 -0.02435 D66 0.03129 D67 -0.01493 D68 0.04070 D69 -0.01467 D70 0.00714 D71 -0.01663 D72 0.00032 D73 0.02213 D74 -0.00163 D75 0.00923 D76 0.03104 D77 0.00727 D78 0.00271 D79 -0.02075 D80 -0.01201 D81 -0.00641 D82 -0.02987 D83 -0.02114 D84 0.01564 D85 -0.00781 D86 0.00092 D87 0.04751 D88 0.02852 D89 0.02395 D90 -0.01550 D91 -0.04201 D92 -0.03606 D93 -0.03124 D94 -0.05775 D95 -0.05180 D96 -0.06667 D97 -0.09318 D98 -0.08724 D99 0.05718 D100 0.08614 D101 0.05044 D102 0.06632 D103 0.09529 D104 0.05958 D105 0.08055 D106 0.10951 D107 0.07381 D108 0.19885 D109 0.22036 D110 0.20873 D111 0.03496 D112 0.05680 D113 0.00733 D114 0.00908 D115 0.03092 D116 -0.01855 D117 0.05778 D118 0.07963 D119 0.03015 D120 0.01581 D121 0.02542 D122 -0.01144 D123 0.05160 D124 0.01339 D125 0.04163 D126 0.06904 D127 0.03083 D128 0.05907 D129 0.04900 D130 0.01079 D131 0.03903 D132 -0.05354 D133 -0.03090 D134 -0.04606 D135 -0.09120 D136 -0.08490 D137 -0.04184 D138 -0.08252 D139 -0.07622 D140 -0.03316 D141 -0.09292 D142 -0.08662 D143 -0.04355 D144 -0.00568 D145 0.00528 D146 0.01655 D147 -0.12131 D148 -0.13819 D149 -0.10451 D150 -0.15314 D151 -0.17003 D152 -0.13634 D153 -0.12413 D154 -0.14102 D155 -0.10733 D156 -0.02403 D157 -0.00769 D158 -0.02625 D159 0.10712 D160 0.08805 D161 0.09396 D162 0.07489 D163 0.10625 D164 0.08717 D165 0.01857 D166 0.00961 D167 0.04918 D168 -0.08000 D169 -0.05554 D170 -0.04018 D171 -0.01572 D172 -0.07324 D173 -0.04878 D174 -0.02924 D175 -0.03361 D176 -0.02426 D177 0.09102 D178 0.11001 D179 0.07690 D180 0.11825 D181 0.13067 D182 0.13993 D183 -0.00524 D184 -0.00943 D185 -0.01195 D186 0.00790 D187 0.00717 D188 -0.00038 D189 0.01114 D190 0.00672 D191 -0.03719 D192 0.10654 D193 0.06741 D194 0.17205 D195 -0.10393 D196 -0.12164 D197 -0.11546 D198 -0.05988 D199 -0.07163 D200 -0.06078 D201 -0.17771 D202 -0.21797 D203 -0.16879 D204 -0.09712 D205 -0.10213 D206 -0.08040 D207 0.03410 D208 0.06804 D209 0.00150 Cosine: 0.970 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.62200 -0.62200 Cosine: 0.970 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 66 vectors. Iteration 1 RMS(Cart)= 0.04259545 RMS(Int)= 0.00039694 Iteration 2 RMS(Cart)= 0.00115417 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05633 0.00000 0.00006 0.00007 0.00013 2.05646 R2 2.04007 -0.00005 0.00004 0.00002 0.00007 2.04014 R3 2.05249 0.00001 0.00007 0.00011 0.00018 2.05267 R4 2.04661 -0.00003 0.00008 0.00029 0.00038 2.04699 R5 2.04989 0.00007 -0.00002 -0.00013 -0.00015 2.04974 R6 2.08538 -0.00006 -0.00003 -0.00013 -0.00016 2.08522 R7 2.09213 0.00001 -0.00005 -0.00005 -0.00010 2.09203 R8 2.07857 0.00000 0.00011 -0.00005 0.00007 2.07864 R9 2.07843 -0.00002 -0.00021 -0.00038 -0.00059 2.07784 R10 2.06864 0.00006 -0.00013 -0.00016 -0.00029 2.06835 R11 2.07541 0.00004 0.00013 0.00020 0.00033 2.07574 R12 2.06950 0.00002 -0.00003 0.00007 0.00003 2.06954 R13 2.07574 0.00006 -0.00006 0.00031 0.00025 2.07599 R14 2.06796 -0.00004 -0.00010 -0.00019 -0.00029 2.06767 R15 2.06905 0.00004 -0.00009 -0.00036 -0.00044 2.06860 R16 2.06469 0.00020 -0.00004 0.00035 0.00031 2.06500 R17 2.06710 -0.00008 -0.00004 -0.00008 -0.00012 2.06698 R18 2.06485 -0.00001 0.00001 0.00004 0.00005 2.06491 R19 2.06531 -0.00008 0.00005 -0.00009 -0.00004 2.06527 R20 1.91026 -0.00001 0.00004 0.00011 0.00014 1.91041 R21 1.92329 0.00001 -0.00003 0.00011 0.00008 1.92337 R22 1.91109 -0.00002 -0.00012 -0.00011 -0.00023 1.91085 R23 1.90861 -0.00011 -0.00007 -0.00014 -0.00022 1.90839 R24 1.85204 0.00006 0.00003 -0.00012 -0.00009 1.85195 R25 1.84634 -0.00004 0.00006 0.00011 0.00017 1.84651 R26 1.86690 -0.00001 -0.00024 -0.00046 -0.00070 1.86620 R27 2.53146 0.00002 -0.00009 -0.00007 -0.00016 2.53130 R28 2.53296 -0.00009 0.00009 -0.00003 0.00006 2.53303 R29 2.46834 -0.00008 0.00016 -0.00010 0.00007 2.46841 R30 2.61702 0.00053 -0.00042 0.00002 -0.00040 2.61662 R31 2.63423 0.00017 -0.00008 0.00010 0.00002 2.63425 R32 2.67068 0.00001 0.00014 0.00016 0.00029 2.67097 R33 2.62068 0.00024 -0.00010 0.00018 0.00008 2.62076 R34 2.52384 0.00004 0.00004 -0.00004 0.00000 2.52384 R35 2.63168 0.00003 0.00008 0.00011 0.00019 2.63187 R36 2.54957 -0.00004 -0.00001 -0.00010 -0.00011 2.54946 R37 2.55769 0.00042 -0.00006 0.00033 0.00027 2.55797 R38 2.52894 -0.00009 0.00009 -0.00012 -0.00003 2.52891 R39 2.85663 -0.00004 0.00023 0.00018 0.00039 2.85702 R40 2.64980 0.00017 -0.00053 -0.00029 -0.00080 2.64900 R41 2.55568 -0.00004 0.00013 -0.00001 0.00012 2.55580 R42 2.59962 0.00000 -0.00013 -0.00001 -0.00012 2.59950 R43 2.80059 0.00007 -0.00045 -0.00079 -0.00124 2.79935 R44 2.87245 0.00004 -0.00007 0.00002 -0.00007 2.87238 R45 2.61377 -0.00059 -0.00016 -0.00045 -0.00061 2.61317 R46 2.32579 0.00006 0.00009 0.00028 0.00037 2.32616 R47 2.93940 -0.00034 0.00017 -0.00066 -0.00049 2.93891 R48 2.91305 0.00030 -0.00125 -0.00089 -0.00214 2.91091 R49 2.65320 0.00032 -0.00031 0.00039 0.00008 2.65328 R50 2.92123 -0.00031 0.00058 0.00117 0.00176 2.92299 R51 2.90554 -0.00020 -0.00012 0.00064 0.00053 2.90607 R52 2.65827 0.00043 -0.00062 0.00012 -0.00049 2.65777 R53 2.89702 0.00045 -0.00022 0.00020 -0.00001 2.89701 R54 2.71072 -0.00044 0.00092 0.00070 0.00161 2.71234 R55 2.94569 0.00024 -0.00054 0.00130 0.00075 2.94643 R56 2.67155 0.00013 -0.00038 -0.00080 -0.00118 2.67037 R57 2.88724 -0.00060 0.00055 -0.00003 0.00052 2.88776 R58 2.71183 0.00020 0.00032 0.00086 0.00117 2.71300 R59 2.86450 0.00003 -0.00075 -0.00046 -0.00122 2.86329 R60 2.69611 -0.00026 0.00033 -0.00062 -0.00029 2.69582 R61 2.71943 0.00023 0.00047 0.00058 0.00104 2.72047 R62 2.69980 -0.00010 0.00018 0.00036 0.00053 2.70033 R63 2.73180 -0.00029 0.00014 -0.00317 -0.00302 2.72878 R64 2.71546 -0.00032 0.00065 0.00198 0.00262 2.71808 R65 2.73825 -0.00113 0.00051 -0.00094 -0.00043 2.73782 R66 2.75251 -0.00010 0.00018 0.00044 0.00062 2.75313 R67 3.02662 0.00034 -0.00035 -0.00008 -0.00043 3.02619 R68 1.83685 0.00012 0.00003 0.00011 0.00015 1.83700 R69 3.03582 0.00021 -0.00020 -0.00020 -0.00040 3.03543 R70 1.83725 0.00001 -0.00002 -0.00004 -0.00006 1.83719 R71 3.01453 0.00010 -0.00043 -0.00024 -0.00066 3.01387 R72 1.83564 0.00006 0.00002 0.00001 0.00002 1.83566 R73 3.03024 -0.00021 -0.00035 -0.00075 -0.00110 3.02914 R74 1.83601 -0.00006 -0.00012 -0.00023 -0.00035 1.83566 R75 2.81235 -0.00027 0.00013 -0.00004 0.00009 2.81244 R76 2.79836 0.00024 0.00004 0.00010 0.00014 2.79850 R77 2.78926 -0.00003 -0.00009 -0.00018 -0.00027 2.78899 R78 3.02154 0.00045 -0.00044 0.00022 -0.00022 3.02132 R79 3.03085 -0.00049 0.00099 0.00179 0.00278 3.03363 R80 3.00697 -0.00008 -0.00004 0.00021 0.00017 3.00714 R81 3.06241 -0.00065 -0.00187 -0.00363 -0.00550 3.05692 R82 3.11974 -0.00012 -0.00026 0.00010 -0.00016 3.11957 A1 2.02052 -0.00002 0.00012 0.00002 0.00014 2.02067 A2 2.01185 0.00005 -0.00012 -0.00001 -0.00012 2.01172 A3 2.25071 -0.00004 -0.00001 -0.00001 -0.00002 2.25069 A4 2.16826 -0.00004 -0.00042 -0.00062 -0.00104 2.16722 A5 2.13369 -0.00007 0.00046 0.00038 0.00084 2.13453 A6 1.98123 0.00011 -0.00004 0.00024 0.00020 1.98143 A7 2.03211 -0.00006 -0.00010 -0.00018 -0.00028 2.03183 A8 1.93240 -0.00004 -0.00004 -0.00018 -0.00022 1.93219 A9 2.31712 0.00009 0.00015 0.00051 0.00066 2.31778 A10 2.21529 -0.00001 0.00010 0.00026 0.00036 2.21565 A11 1.83676 0.00014 -0.00003 0.00020 0.00017 1.83693 A12 2.23112 -0.00014 -0.00007 -0.00046 -0.00053 2.23060 A13 2.05923 -0.00001 0.00004 0.00000 0.00004 2.05927 A14 2.14332 0.00012 -0.00002 0.00022 0.00020 2.14353 A15 2.08060 -0.00012 -0.00001 -0.00023 -0.00024 2.08036 A16 2.06600 0.00002 0.00006 0.00027 0.00033 2.06633 A17 2.06427 0.00005 -0.00021 -0.00011 -0.00032 2.06396 A18 2.15278 -0.00008 0.00018 -0.00013 0.00004 2.15282 A19 2.13994 -0.00027 0.00022 -0.00100 -0.00081 2.13913 A20 2.00258 0.00007 0.00024 0.00084 0.00106 2.00364 A21 2.13969 0.00020 -0.00040 0.00026 -0.00010 2.13958 A22 2.08147 -0.00006 0.00006 -0.00018 -0.00014 2.08133 A23 2.03527 0.00009 0.00003 0.00033 0.00034 2.03562 A24 2.16634 -0.00003 -0.00008 -0.00013 -0.00017 2.16617 A25 2.02450 0.00012 -0.00009 -0.00000 -0.00009 2.02441 A26 2.12307 0.00014 -0.00014 0.00019 0.00004 2.12311 A27 2.13556 -0.00026 0.00023 -0.00021 0.00002 2.13558 A28 2.01624 0.00005 -0.00009 0.00021 0.00012 2.01636 A29 2.16053 -0.00005 0.00032 0.00020 0.00052 2.16104 A30 2.10601 -0.00000 -0.00021 -0.00034 -0.00055 2.10546 A31 1.82927 0.00001 0.00004 0.00027 0.00030 1.82957 A32 1.91922 -0.00000 0.00029 0.00041 0.00071 1.91994 A33 1.93035 0.00005 -0.00001 0.00014 0.00014 1.93049 A34 1.91414 0.00004 -0.00039 -0.00085 -0.00123 1.91291 A35 1.94320 -0.00003 0.00023 0.00027 0.00052 1.94372 A36 1.92555 -0.00006 -0.00014 -0.00023 -0.00041 1.92514 A37 1.93293 -0.00000 -0.00008 -0.00016 -0.00024 1.93269 A38 1.94999 0.00009 0.00033 0.00099 0.00133 1.95132 A39 1.94481 -0.00004 0.00027 -0.00020 0.00007 1.94488 A40 1.76968 -0.00012 -0.00036 0.00099 0.00061 1.77029 A41 1.96677 0.00011 -0.00035 -0.00092 -0.00126 1.96551 A42 1.89268 -0.00005 0.00014 -0.00058 -0.00043 1.89225 A43 1.90100 0.00011 0.00039 0.00024 0.00064 1.90164 A44 1.90528 -0.00004 0.00000 -0.00016 -0.00016 1.90512 A45 1.88443 -0.00004 -0.00008 -0.00124 -0.00132 1.88311 A46 1.75872 0.00001 -0.00063 -0.00089 -0.00156 1.75716 A47 1.99913 -0.00015 0.00005 -0.00007 -0.00001 1.99913 A48 2.01036 0.00012 0.00027 0.00213 0.00242 2.01278 A49 1.92108 -0.00010 0.00078 0.00061 0.00139 1.92247 A50 1.93825 -0.00007 0.00117 0.00047 0.00165 1.93990 A51 1.89255 0.00012 -0.00067 -0.00053 -0.00120 1.89135 A52 1.79380 0.00027 0.00008 0.00124 0.00129 1.79509 A53 2.02487 -0.00019 -0.00061 -0.00167 -0.00227 2.02260 A54 1.89164 -0.00003 -0.00063 0.00001 -0.00061 1.89103 A55 1.96539 0.00009 -0.00039 -0.00045 -0.00083 1.96456 A56 1.94423 -0.00000 -0.00041 -0.00052 -0.00091 1.94332 A57 1.94591 -0.00005 0.00047 -0.00030 0.00016 1.94607 A58 1.79912 -0.00007 0.00009 0.00099 0.00104 1.80015 A59 1.93094 -0.00022 0.00017 -0.00013 0.00005 1.93099 A60 1.87096 0.00025 0.00004 0.00055 0.00060 1.87156 A61 1.89945 -0.00006 0.00069 -0.00050 0.00019 1.89965 A62 1.91978 0.00018 -0.00084 -0.00129 -0.00213 1.91765 A63 1.90192 -0.00001 -0.00073 -0.00087 -0.00158 1.90034 A64 1.97961 0.00000 0.00071 0.00195 0.00268 1.98229 A65 1.87367 -0.00000 -0.00019 -0.00018 -0.00041 1.87326 A66 1.88763 -0.00011 0.00031 0.00083 0.00114 1.88878 A67 1.89138 0.00018 -0.00085 -0.00076 -0.00161 1.88977 A68 1.91045 -0.00017 0.00024 -0.00056 -0.00032 1.91013 A69 1.92537 -0.00013 0.00013 0.00088 0.00102 1.92639 A70 1.98328 -0.00037 0.00075 0.00232 0.00310 1.98638 A71 1.81114 0.00004 -0.00077 -0.00135 -0.00217 1.80898 A72 1.93980 0.00045 0.00042 -0.00054 -0.00010 1.93969 A73 1.92405 -0.00008 0.00034 0.00016 0.00051 1.92455 A74 1.86745 -0.00012 -0.00045 -0.00045 -0.00090 1.86655 A75 1.93272 0.00007 -0.00060 -0.00103 -0.00163 1.93109 A76 2.01681 0.00032 -0.00070 -0.00089 -0.00159 2.01522 A77 1.82082 -0.00023 0.00085 0.00065 0.00147 1.82229 A78 1.90232 0.00004 0.00057 0.00155 0.00214 1.90446 A79 1.87880 0.00011 -0.00004 -0.00150 -0.00153 1.87727 A80 1.86746 0.00000 0.00063 -0.00104 -0.00042 1.86705 A81 1.92651 -0.00010 -0.00011 0.00051 0.00042 1.92693 A82 2.03517 -0.00022 -0.00081 0.00269 0.00191 2.03708 A83 1.85857 -0.00006 -0.00018 -0.00119 -0.00144 1.85713 A84 1.89686 0.00027 0.00050 0.00051 0.00104 1.89790 A85 1.90703 -0.00011 0.00001 -0.00041 -0.00040 1.90663 A86 1.93260 0.00025 -0.00003 -0.00051 -0.00054 1.93206 A87 1.84117 0.00065 -0.00010 0.00109 0.00099 1.84216 A88 1.94813 0.00017 0.00092 0.00174 0.00267 1.95079 A89 1.90270 0.00007 0.00030 0.00015 0.00046 1.90316 A90 1.92895 -0.00100 -0.00116 -0.00210 -0.00325 1.92569 A91 1.91237 0.00004 -0.00032 0.00007 -0.00025 1.91212 A92 1.92658 0.00057 0.00014 -0.00048 -0.00034 1.92624 A93 1.85893 0.00004 0.00042 -0.00007 0.00036 1.85928 A94 1.91992 -0.00053 0.00017 0.00042 0.00059 1.92051 A95 1.91009 0.00006 -0.00038 0.00064 0.00026 1.91035 A96 1.93498 -0.00016 -0.00004 -0.00059 -0.00063 1.93435 A97 1.93678 0.00001 -0.00001 -0.00011 -0.00012 1.93666 A98 2.07062 0.00010 -0.00002 0.00017 0.00015 2.07077 A99 1.82906 -0.00002 0.00003 -0.00003 0.00000 1.82906 A100 1.84502 -0.00019 0.00010 -0.00025 -0.00016 1.84487 A101 2.22578 0.00036 0.00085 0.00051 0.00136 2.22714 A102 2.17436 -0.00018 -0.00052 -0.00054 -0.00106 2.17330 A103 2.05751 -0.00017 0.00038 -0.00013 0.00014 2.05766 A104 2.11527 -0.00056 0.00183 -0.00208 -0.00046 2.11481 A105 2.10349 0.00075 -0.00055 0.00395 0.00320 2.10669 A106 2.05630 -0.00023 0.00031 -0.00103 -0.00073 2.05557 A107 2.02511 0.00002 0.00039 0.00038 0.00077 2.02587 A108 2.07645 0.00029 0.00006 0.00030 0.00036 2.07681 A109 2.02910 0.00005 0.00139 0.00107 0.00242 2.03151 A110 2.00437 0.00004 0.00094 0.00042 0.00132 2.00569 A111 2.10549 -0.00001 0.00164 0.00125 0.00285 2.10834 A112 1.94368 -0.00001 0.00050 0.00049 0.00099 1.94467 A113 1.95399 -0.00017 0.00061 0.00054 0.00114 1.95514 A114 1.99676 -0.00002 -0.00040 -0.00065 -0.00104 1.99572 A115 1.91379 -0.00032 0.00048 0.00020 0.00067 1.91447 A116 1.93914 0.00013 0.00043 0.00072 0.00108 1.94022 A117 1.89476 0.00004 -0.00115 -0.00295 -0.00421 1.89055 A118 1.85900 -0.00005 0.00032 0.00007 0.00039 1.85939 A119 1.90175 0.00023 -0.00010 0.00056 0.00046 1.90221 A120 1.92303 -0.00050 0.00052 0.00121 0.00173 1.92476 A121 2.13852 -0.00031 -0.00047 -0.00232 -0.00279 2.13573 A122 2.11587 -0.00266 -0.00045 -0.00155 -0.00200 2.11387 A123 2.12128 -0.00204 -0.00013 0.00070 0.00058 2.12186 A124 2.21726 -0.00084 0.00261 0.00153 0.00414 2.22139 A125 1.80807 -0.00000 -0.00005 0.00001 -0.00004 1.80804 A126 2.01172 0.00003 -0.00005 0.00009 0.00004 2.01176 A127 1.78131 0.00002 0.00025 0.00034 0.00059 1.78190 A128 2.02181 0.00003 0.00021 0.00040 0.00061 2.02242 A129 1.78078 0.00003 0.00009 -0.00021 -0.00012 1.78066 A130 2.02553 -0.00010 -0.00041 -0.00061 -0.00102 2.02451 A131 1.98129 -0.00010 0.00088 0.00120 0.00208 1.98337 A132 1.87491 -0.00046 -0.00058 -0.00228 -0.00285 1.87206 A133 1.77594 -0.00013 -0.00035 0.00114 0.00079 1.77674 A134 2.03185 -0.00006 -0.00060 -0.00101 -0.00161 2.03024 A135 2.00379 -0.00029 -0.00039 -0.00116 -0.00155 2.00224 A136 1.76711 0.00112 0.00104 0.00236 0.00340 1.77051 A137 2.04444 -0.00005 0.00028 0.00011 0.00038 2.04482 A138 1.76683 0.00081 0.00012 0.00070 0.00083 1.76766 A139 1.72330 0.00048 -0.00011 -0.00002 -0.00013 1.72317 A140 2.06919 -0.00006 0.00008 0.00075 0.00083 2.07001 A141 1.99449 0.00024 0.00029 0.00011 0.00039 1.99489 A142 1.81734 -0.00142 -0.00079 -0.00191 -0.00269 1.81465 D1 3.12577 0.00000 0.00017 0.00091 0.00108 3.12685 D2 -0.03215 0.00006 -0.00020 0.00129 0.00109 -0.03105 D3 -3.13881 0.00004 -0.00034 -0.00064 -0.00098 -3.13979 D4 0.01903 -0.00002 0.00002 -0.00102 -0.00099 0.01804 D5 -3.11478 0.00010 -0.00055 -0.00039 -0.00094 -3.11572 D6 0.02297 0.00001 -0.00038 0.00032 -0.00006 0.02291 D7 3.11399 -0.00015 0.00080 0.00006 0.00086 3.11484 D8 0.25780 -0.00007 -0.00063 0.00121 0.00057 0.25837 D9 -0.02385 -0.00005 0.00063 -0.00064 -0.00000 -0.02385 D10 -2.88004 0.00002 -0.00080 0.00051 -0.00029 -2.88033 D11 0.04720 -0.00000 -0.00031 -0.00202 -0.00233 0.04487 D12 -3.08998 -0.00011 0.00013 -0.00304 -0.00291 -3.09289 D13 3.13658 0.00004 -0.00005 0.00053 0.00048 3.13706 D14 -0.00060 -0.00007 0.00040 -0.00050 -0.00010 -0.00070 D15 -0.05815 0.00005 0.00010 0.00219 0.00229 -0.05586 D16 3.09094 0.00013 -0.00041 0.00298 0.00257 3.09351 D17 -3.13321 0.00001 -0.00023 -0.00102 -0.00125 -3.13445 D18 0.01588 0.00009 -0.00073 -0.00023 -0.00096 0.01491 D19 -0.01337 0.00004 -0.00002 0.00012 0.00010 -0.01327 D20 3.06453 0.00008 0.00029 0.00319 0.00349 3.06802 D21 -0.00364 -0.00005 0.00034 0.00034 0.00068 -0.00296 D22 3.13256 0.00008 -0.00020 0.00159 0.00139 3.13395 D23 0.01358 0.00007 -0.00059 0.00065 0.00006 0.01365 D24 2.88054 0.00011 0.00108 -0.00024 0.00084 2.88138 D25 -3.12354 -0.00004 -0.00014 -0.00039 -0.00053 -3.12407 D26 -0.25658 0.00001 0.00153 -0.00128 0.00025 -0.25633 D27 0.02973 -0.00004 0.00003 -0.00088 -0.00085 0.02888 D28 -3.11908 -0.00011 0.00052 -0.00164 -0.00112 -3.12020 D29 -2.96755 0.00004 0.00052 0.00555 0.00606 -2.96148 D30 -0.35356 0.00011 0.00208 0.00454 0.00662 -0.34694 D31 0.18163 0.00012 0.00001 0.00634 0.00635 0.18797 D32 2.79562 0.00018 0.00157 0.00533 0.00690 2.80252 D33 0.01979 0.00000 -0.00086 -0.00087 -0.00173 0.01807 D34 3.11150 0.00002 0.00059 0.00154 0.00213 3.11363 D35 -3.10387 0.00000 -0.00277 -0.00314 -0.00591 -3.10978 D36 -0.01216 0.00002 -0.00132 -0.00074 -0.00206 -0.01422 D37 -0.94207 0.00003 0.00206 0.00073 0.00279 -0.93928 D38 1.06070 0.00006 0.00205 0.00081 0.00286 1.06356 D39 -3.07590 0.00001 0.00198 0.00043 0.00241 -3.07349 D40 2.18161 0.00003 0.00397 0.00301 0.00698 2.18859 D41 -2.09881 0.00006 0.00396 0.00309 0.00705 -2.09176 D42 0.04778 0.00001 0.00389 0.00271 0.00660 0.05438 D43 3.06772 -0.00004 -0.00172 -0.00095 -0.00267 3.06506 D44 -0.19936 0.00016 0.01201 0.01513 0.02712 -0.17224 D45 -0.02760 -0.00005 -0.00307 -0.00313 -0.00620 -0.03380 D46 2.98849 0.00015 0.01066 0.01295 0.02359 3.01209 D47 0.01116 -0.00000 0.00052 0.00071 0.00123 0.01239 D48 -3.14152 0.00004 -0.00063 -0.00101 -0.00164 3.14003 D49 -3.11478 -0.00004 -0.00047 -0.00104 -0.00151 -3.11629 D50 0.01573 -0.00000 -0.00163 -0.00275 -0.00438 0.01135 D51 -3.10069 0.00000 0.00360 0.00323 0.00683 -3.09385 D52 0.16552 -0.00010 -0.01024 -0.01229 -0.02254 0.14298 D53 0.02563 0.00004 0.00458 0.00493 0.00950 0.03514 D54 -2.99135 -0.00006 -0.00926 -0.01059 -0.01986 -3.01121 D55 -3.12746 -0.00003 0.00310 0.00199 0.00509 -3.12237 D56 0.04450 -0.00008 0.00205 -0.00040 0.00165 0.04616 D57 0.02531 -0.00007 0.00427 0.00371 0.00798 0.03329 D58 -3.08591 -0.00011 0.00322 0.00132 0.00454 -3.08137 D59 -2.17638 -0.00001 -0.00271 -0.00150 -0.00420 -2.18058 D60 2.08042 -0.00004 -0.00289 -0.00209 -0.00498 2.07544 D61 -0.04910 -0.00003 -0.00245 -0.00104 -0.00349 -0.05259 D62 0.95342 0.00003 -0.00394 -0.00332 -0.00726 0.94616 D63 -1.07297 0.00000 -0.00412 -0.00391 -0.00803 -1.08100 D64 3.08069 0.00001 -0.00368 -0.00286 -0.00654 3.07415 D65 2.95833 0.00001 0.00317 0.00210 0.00528 2.96361 D66 0.38878 -0.00014 -0.00430 -0.00315 -0.00746 0.38132 D67 -0.21261 0.00006 0.00419 0.00442 0.00862 -0.20399 D68 -2.78216 -0.00009 -0.00328 -0.00083 -0.00412 -2.78628 D69 -0.58652 0.00001 -0.00049 0.00272 0.00223 -0.58429 D70 -2.65232 -0.00001 -0.00225 0.00123 -0.00101 -2.65333 D71 1.57019 -0.00006 -0.00121 0.00125 0.00004 1.57023 D72 1.48512 0.00004 -0.00034 0.00433 0.00399 1.48911 D73 -0.58069 0.00003 -0.00209 0.00284 0.00075 -0.57994 D74 -2.64137 -0.00002 -0.00106 0.00286 0.00180 -2.63957 D75 -2.77830 -0.00003 -0.00052 0.00382 0.00330 -2.77501 D76 1.43908 -0.00004 -0.00228 0.00233 0.00005 1.43913 D77 -0.62160 -0.00009 -0.00124 0.00235 0.00111 -0.62050 D78 -1.80831 -0.00008 0.00602 -0.00034 0.00567 -1.80263 D79 0.33467 0.00010 0.00593 -0.00103 0.00490 0.33957 D80 2.41882 -0.00004 0.00661 0.00106 0.00767 2.42649 D81 2.41553 -0.00006 0.00617 -0.00114 0.00503 2.42056 D82 -1.72468 0.00013 0.00608 -0.00183 0.00426 -1.72042 D83 0.35948 -0.00001 0.00676 0.00026 0.00702 0.36650 D84 0.34182 -0.00011 0.00668 -0.00034 0.00633 0.34816 D85 2.48480 0.00007 0.00660 -0.00103 0.00556 2.49036 D86 -1.71423 -0.00006 0.00728 0.00105 0.00833 -1.70590 D87 -0.84211 0.00007 -0.00104 0.00376 0.00272 -0.83939 D88 1.34323 0.00013 -0.00121 0.00267 0.00147 1.34470 D89 -2.99537 0.00002 -0.00173 0.00304 0.00130 -2.99407 D90 0.62392 0.00001 -0.00042 -0.00556 -0.00598 0.61794 D91 -1.47333 0.00002 0.00021 -0.00532 -0.00511 -1.47844 D92 2.81456 -0.00015 0.00004 -0.00641 -0.00636 2.80820 D93 2.62644 0.00002 -0.00057 -0.00606 -0.00665 2.61979 D94 0.52918 0.00002 0.00007 -0.00582 -0.00578 0.52340 D95 -1.46612 -0.00015 -0.00011 -0.00691 -0.00703 -1.47314 D96 -1.48791 0.00009 -0.00065 -0.00409 -0.00475 -1.49266 D97 2.69801 0.00009 -0.00001 -0.00385 -0.00387 2.69414 D98 0.70272 -0.00008 -0.00018 -0.00494 -0.00512 0.69760 D99 -2.96182 -0.00002 -0.00313 -0.00484 -0.00798 -2.96980 D100 -0.83422 -0.00035 -0.00293 -0.00456 -0.00749 -0.84171 D101 1.27478 0.00002 -0.00251 -0.00484 -0.00735 1.26743 D102 1.32207 -0.00013 -0.00327 -0.00464 -0.00791 1.31416 D103 -2.83351 -0.00046 -0.00307 -0.00435 -0.00742 -2.84093 D104 -0.72451 -0.00009 -0.00265 -0.00463 -0.00728 -0.73179 D105 -0.83907 -0.00002 -0.00304 -0.00509 -0.00813 -0.84720 D106 1.28854 -0.00035 -0.00284 -0.00481 -0.00765 1.28089 D107 -2.88564 0.00003 -0.00242 -0.00509 -0.00751 -2.89315 D108 2.38375 -0.00010 0.00274 0.00599 0.00873 2.39248 D109 -1.77849 -0.00009 0.00322 0.00534 0.00858 -1.76992 D110 0.24976 -0.00010 0.00262 0.00569 0.00829 0.25805 D111 2.76591 0.00005 -0.00479 -0.00627 -0.01105 2.75486 D112 0.64634 0.00004 -0.00395 -0.00516 -0.00911 0.63723 D113 -1.44167 -0.00004 -0.00486 -0.00703 -0.01189 -1.45356 D114 -1.46358 0.00005 -0.00330 -0.00465 -0.00795 -1.47154 D115 2.70003 0.00004 -0.00247 -0.00354 -0.00601 2.69402 D116 0.61202 -0.00004 -0.00337 -0.00542 -0.00879 0.60323 D117 0.68876 -0.00004 -0.00427 -0.00591 -0.01018 0.67858 D118 -1.43081 -0.00004 -0.00344 -0.00480 -0.00824 -1.43905 D119 2.76437 -0.00012 -0.00434 -0.00668 -0.01102 2.75334 D120 1.22592 -0.00010 -0.00105 -0.00646 -0.00751 1.21841 D121 -0.94556 0.00007 -0.00110 -0.00562 -0.00672 -0.95228 D122 -2.95150 -0.00014 -0.00039 -0.00619 -0.00658 -2.95808 D123 1.93321 0.00002 0.00344 0.01493 0.01838 1.95160 D124 -0.16402 0.00008 0.00319 0.01565 0.01884 -0.14519 D125 -2.28388 -0.00008 0.00321 0.01414 0.01735 -2.26653 D126 -2.23824 0.00008 0.00282 0.01472 0.01756 -2.22068 D127 1.94771 0.00015 0.00257 0.01544 0.01801 1.96572 D128 -0.17215 -0.00001 0.00259 0.01394 0.01652 -0.15563 D129 -0.19995 -0.00009 0.00308 0.01526 0.01834 -0.18160 D130 -2.29718 -0.00003 0.00282 0.01598 0.01880 -2.27838 D131 1.86614 -0.00018 0.00284 0.01447 0.01731 1.88345 D132 1.46389 -0.00004 0.00098 0.00139 0.00237 1.46626 D133 -0.73767 0.00004 0.00101 0.00231 0.00330 -0.73438 D134 -2.68718 0.00010 0.00079 0.00092 0.00174 -2.68545 D135 0.89107 -0.00002 0.00222 -0.00106 0.00116 0.89223 D136 3.01983 0.00014 0.00286 -0.00074 0.00212 3.02195 D137 -1.14267 -0.00036 0.00307 -0.00082 0.00225 -1.14042 D138 -1.24064 -0.00007 0.00145 -0.00083 0.00061 -1.24003 D139 0.88812 0.00008 0.00209 -0.00051 0.00157 0.88969 D140 3.00880 -0.00041 0.00230 -0.00058 0.00171 3.01051 D141 2.96639 0.00001 0.00105 -0.00236 -0.00130 2.96509 D142 -1.18804 0.00016 0.00168 -0.00204 -0.00034 -1.18838 D143 0.93265 -0.00033 0.00189 -0.00211 -0.00021 0.93244 D144 -2.03377 0.00007 -0.00986 -0.00261 -0.01248 -2.04625 D145 0.02068 -0.00001 -0.00954 -0.00377 -0.01332 0.00736 D146 2.16280 -0.00007 -0.00862 -0.00105 -0.00967 2.15313 D147 -2.71865 -0.00005 0.00223 0.00506 0.00728 -2.71136 D148 1.45208 -0.00013 0.00242 0.00501 0.00743 1.45951 D149 -0.66301 0.00025 0.00281 0.00431 0.00712 -0.65589 D150 1.44755 0.00009 0.00263 0.00486 0.00748 1.45503 D151 -0.66491 0.00001 0.00283 0.00481 0.00762 -0.65728 D152 -2.77999 0.00039 0.00322 0.00411 0.00732 -2.77268 D153 -0.58755 -0.00003 0.00284 0.00544 0.00829 -0.57926 D154 -2.70001 -0.00010 0.00303 0.00539 0.00843 -2.69158 D155 1.46809 0.00028 0.00342 0.00469 0.00813 1.47621 D156 -1.37260 -0.00011 0.00585 0.01537 0.02122 -1.35139 D157 0.65013 0.00007 0.00451 0.01418 0.01867 0.66879 D158 2.78817 -0.00011 0.00517 0.01584 0.02100 2.80917 D159 -2.99193 -0.00006 0.00576 0.00513 0.01089 -2.98104 D160 0.48510 0.00000 0.00392 0.00639 0.01031 0.49541 D161 -0.84220 -0.00004 0.00538 0.00439 0.00978 -0.83242 D162 2.63483 0.00002 0.00354 0.00565 0.00920 2.64403 D163 1.20056 -0.00009 0.00642 0.00576 0.01217 1.21274 D164 -1.60559 -0.00003 0.00458 0.00702 0.01159 -1.59399 D165 1.66740 -0.00004 0.00859 0.00591 0.01449 1.68189 D166 -0.40230 0.00015 0.00801 0.00586 0.01387 -0.38843 D167 -2.56598 -0.00013 0.00804 0.00570 0.01373 -2.55225 D168 3.06383 -0.00006 -0.00611 0.03950 0.03338 3.09722 D169 -0.20654 0.00009 0.00806 0.05570 0.06378 -0.14276 D170 -1.11607 -0.00006 -0.00621 0.03853 0.03233 -1.08374 D171 1.89674 0.00008 0.00797 0.05472 0.06272 1.95946 D172 0.98349 -0.00008 -0.00661 0.03920 0.03256 1.01605 D173 -2.28688 0.00006 0.00757 0.05540 0.06295 -2.22393 D174 1.73822 0.00002 -0.00459 -0.01971 -0.02430 1.71393 D175 -0.29625 -0.00002 -0.00439 -0.01753 -0.02189 -0.31814 D176 -2.50199 0.00012 -0.00359 -0.02037 -0.02395 -2.52594 D177 2.57058 0.00021 -0.00339 -0.00106 -0.00445 2.56613 D178 0.52442 -0.00004 -0.00350 -0.00123 -0.00473 0.51969 D179 -1.62291 0.00036 -0.00410 -0.00215 -0.00624 -1.62915 D180 -2.09713 -0.00073 0.00317 0.00929 0.01245 -2.08468 D181 -0.03126 -0.00063 0.00282 0.00967 0.01250 -0.01877 D182 2.08961 -0.00135 0.00276 0.01024 0.01300 2.10261 D183 2.75901 0.00001 0.00167 0.00184 0.00351 2.76252 D184 0.53216 -0.00004 0.00147 0.00126 0.00273 0.53489 D185 -1.67898 0.00005 0.00183 0.00173 0.00356 -1.67542 D186 -1.57991 0.00000 0.00070 0.00440 0.00510 -1.57481 D187 0.64063 0.00006 0.00074 0.00479 0.00553 0.64616 D188 2.85768 -0.00003 0.00042 0.00409 0.00452 2.86220 D189 2.78045 -0.00054 -0.01117 -0.04359 -0.05475 2.72569 D190 0.50846 -0.00001 -0.01057 -0.04127 -0.05184 0.45662 D191 -1.34002 -0.00104 -0.01140 -0.04359 -0.05498 -1.39500 D192 -0.09936 -0.00003 0.00248 0.00468 0.00716 -0.09220 D193 -2.37698 -0.00060 0.00208 0.00302 0.00510 -2.37188 D194 2.04925 0.00058 0.00289 0.00486 0.00776 2.05701 D195 -3.05697 0.00009 0.00785 0.01079 0.01864 -3.03833 D196 -1.19059 0.00010 0.00789 0.01084 0.01874 -1.17185 D197 1.02406 0.00010 0.00797 0.01080 0.01878 1.04284 D198 1.90004 -0.00048 -0.00031 -0.00525 -0.00556 1.89449 D199 -0.34323 0.00011 -0.00053 -0.00408 -0.00461 -0.34785 D200 -2.52844 -0.00033 -0.00046 -0.00378 -0.00424 -2.53268 D201 2.75589 0.00005 -0.00054 -0.00115 -0.00169 2.75419 D202 0.49382 -0.00055 -0.00108 -0.00244 -0.00352 0.49030 D203 -1.74525 0.00044 -0.00083 -0.00145 -0.00228 -1.74752 D204 -2.54848 -0.00000 -0.00610 -0.00290 -0.00900 -2.55748 D205 -0.40102 -0.00037 -0.00547 -0.00127 -0.00674 -0.40777 D206 1.80288 0.00019 -0.00570 -0.00151 -0.00721 1.79567 D207 -3.02443 -0.00068 0.00097 -0.00307 -0.00210 -3.02653 D208 -0.84033 -0.00030 0.00138 -0.00290 -0.00152 -0.84185 D209 1.44364 -0.00137 0.00105 -0.00339 -0.00234 1.44130 Item Value Threshold Converged? Maximum Force 0.002656 0.002500 NO RMS Force 0.000296 0.001667 YES Maximum Displacement 0.276890 0.010000 NO RMS Displacement 0.042478 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.138791 -4.384534 -4.035770 2 1 0 -1.775171 -0.695148 1.229690 3 1 0 7.400917 0.437276 3.461537 4 1 0 5.238774 0.912088 2.439536 5 1 0 6.116484 -1.431985 -0.921412 6 1 0 9.128166 -0.399688 1.754941 7 1 0 8.388712 -1.785224 2.530736 8 1 0 -5.639188 1.345854 0.930282 9 1 0 2.810615 0.861615 2.574036 10 1 0 -3.972699 -0.324786 1.345820 11 1 0 3.462055 -1.364476 1.927193 12 1 0 -4.966216 1.740295 -1.771063 13 1 0 1.891789 1.232734 -0.315898 14 1 0 -4.441156 -1.522205 -1.429992 15 1 0 4.143146 -0.565622 -0.731409 16 1 0 -4.236159 3.361521 -0.082429 17 1 0 -3.144332 2.172847 0.674718 18 1 0 3.167109 3.369750 1.407728 19 1 0 1.427281 3.009041 1.583167 20 1 0 1.907045 -4.312686 -2.178275 21 1 0 1.866728 -3.202483 -0.843081 22 1 0 10.225919 -3.284489 -0.460578 23 1 0 9.924844 -2.585821 1.079409 24 1 0 -7.252422 0.101520 0.012668 25 1 0 0.390458 0.618553 1.269814 26 1 0 1.312828 -1.539954 0.618751 27 6 0 -1.752716 -3.892002 -3.145485 28 6 0 -1.624437 -1.382912 0.411289 29 6 0 -0.746897 -2.759391 -0.963531 30 6 0 -2.045985 -2.548497 -1.422978 31 6 0 0.073745 -3.591743 -1.758188 32 6 0 7.145562 -0.027784 2.513698 33 6 0 5.949994 0.239789 1.975267 34 6 0 6.435147 -1.073853 0.051580 35 6 0 7.664609 -1.405045 0.507557 36 6 0 8.490513 -2.236921 -0.398127 37 6 0 8.167242 -0.931515 1.861632 38 6 0 -5.421426 0.701213 0.066022 39 6 0 2.302618 0.503883 1.666862 40 6 0 -4.634878 -0.565462 0.508219 41 6 0 3.054738 -0.734337 1.124960 42 6 0 -4.419987 1.360165 -0.901296 43 6 0 2.543489 1.505738 0.525294 44 6 0 -3.831060 -0.923241 -0.747191 45 6 0 4.192481 -0.108380 0.261956 46 6 0 -3.606979 2.486998 -0.265317 47 6 0 2.288645 2.948066 0.913280 48 7 0 -2.611369 -3.086284 -2.506883 49 7 0 -0.474065 -4.164718 -2.849846 50 7 0 -0.510150 -2.027811 0.190629 51 7 0 -2.615749 -1.659202 -0.515122 52 7 0 5.543103 -0.285717 0.741047 53 7 0 1.371374 -3.839621 -1.463242 54 7 0 9.736343 -2.589762 0.087287 55 8 0 -7.027809 -3.153045 2.114789 56 8 0 -5.732270 -1.359854 3.322972 57 8 0 -0.901714 1.405921 -2.402151 58 8 0 1.127710 5.702363 -1.496588 59 8 0 8.134802 -2.583983 -1.524295 60 8 0 -7.681389 -0.657895 1.713648 61 8 0 -0.708336 1.655266 0.153462 62 8 0 -0.059671 4.998700 0.740025 63 8 0 -3.508935 0.338824 -1.334845 64 8 0 3.912313 1.300046 0.180191 65 8 0 -6.589072 0.389553 -0.648711 66 8 0 0.953403 0.272770 1.989755 67 8 0 2.227731 -1.476955 0.252364 68 8 0 -5.431632 -1.701995 0.873704 69 8 0 -2.572268 2.936304 -1.174439 70 8 0 2.044425 3.766622 -0.266914 71 8 0 -0.192662 3.615615 -1.491086 72 15 0 -6.579575 -1.621271 1.983620 73 15 0 -1.089628 2.324003 -1.111637 74 15 0 0.680941 4.563986 -0.460272 75 1 0 -7.805917 -3.343674 1.564168 76 1 0 -6.291306 -1.040644 4.051500 77 1 0 -1.458365 1.657837 -3.157316 78 1 0 0.762841 6.558858 -1.219310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0797622 0.0301243 0.0253947 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.9691838011 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64230575 A.U. after 12 cycles Convg = 0.2774D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002337100 RMS 0.000299639 Step number 67 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 2.00D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.19778 0.00094 0.00253 0.00293 0.00407 Eigenvalues --- 0.00466 0.00672 0.00731 0.00887 0.01058 Eigenvalues --- 0.01272 0.01315 0.01386 0.01597 0.01743 Eigenvalues --- 0.01851 0.01980 0.02074 0.02133 0.02231 Eigenvalues --- 0.02247 0.02292 0.02340 0.02385 0.02434 Eigenvalues --- 0.02494 0.02554 0.02616 0.02634 0.02692 Eigenvalues --- 0.02831 0.02898 0.02997 0.03116 0.03149 Eigenvalues --- 0.03231 0.03532 0.03615 0.03705 0.03929 Eigenvalues --- 0.04125 0.04185 0.04403 0.04499 0.04529 Eigenvalues --- 0.04775 0.04887 0.05019 0.05037 0.05064 Eigenvalues --- 0.05170 0.05182 0.05331 0.05459 0.05490 Eigenvalues --- 0.05627 0.05636 0.05711 0.05725 0.05810 Eigenvalues --- 0.06016 0.06109 0.06146 0.06311 0.06388 Eigenvalues --- 0.06641 0.06973 0.07112 0.07155 0.07624 Eigenvalues --- 0.08002 0.08163 0.08480 0.08557 0.08892 Eigenvalues --- 0.09997 0.10204 0.10730 0.11185 0.11465 Eigenvalues --- 0.12017 0.12074 0.12822 0.13738 0.14148 Eigenvalues --- 0.14340 0.14486 0.14571 0.14761 0.15296 Eigenvalues --- 0.15402 0.15518 0.15721 0.15924 0.15939 Eigenvalues --- 0.15978 0.15993 0.16000 0.16001 0.16010 Eigenvalues --- 0.16018 0.16053 0.16113 0.16256 0.16360 Eigenvalues --- 0.16618 0.16823 0.17072 0.17357 0.18516 Eigenvalues --- 0.18837 0.19331 0.19530 0.19865 0.20024 Eigenvalues --- 0.20590 0.20680 0.20926 0.21292 0.21557 Eigenvalues --- 0.21988 0.22068 0.22579 0.23077 0.23399 Eigenvalues --- 0.23466 0.23573 0.23663 0.24053 0.24673 Eigenvalues --- 0.24915 0.24944 0.25046 0.25133 0.25250 Eigenvalues --- 0.25329 0.25556 0.25774 0.26170 0.26835 Eigenvalues --- 0.27041 0.27783 0.28217 0.28591 0.28928 Eigenvalues --- 0.29829 0.29986 0.31833 0.33835 0.33926 Eigenvalues --- 0.34079 0.34095 0.34148 0.34243 0.34282 Eigenvalues --- 0.34326 0.34342 0.34373 0.34413 0.34476 Eigenvalues --- 0.34519 0.34593 0.34692 0.36379 0.37001 Eigenvalues --- 0.37798 0.38534 0.39141 0.39582 0.39941 Eigenvalues --- 0.40351 0.41261 0.41786 0.42820 0.43222 Eigenvalues --- 0.44116 0.44375 0.45314 0.48198 0.48421 Eigenvalues --- 0.48646 0.49050 0.49826 0.50186 0.50656 Eigenvalues --- 0.50848 0.50941 0.51525 0.51786 0.52550 Eigenvalues --- 0.53116 0.53358 0.54034 0.54883 0.55450 Eigenvalues --- 0.56221 0.56469 0.57023 0.57982 0.59227 Eigenvalues --- 0.60826 0.61118 0.61434 0.61748 0.63390 Eigenvalues --- 0.64191 0.65629 0.71554 0.71663 0.76719 Eigenvalues --- 0.76848 0.76864 0.78141 0.82184 0.90827 Eigenvalues --- 0.92767 0.94473 0.95609 0.96286 0.99155 Eigenvalues --- 0.99371 0.99763 1.00335 1.00867 1.01117 Eigenvalues --- 1.90744 5.72795 17.793971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.197776 Eigenvector: 1 R1 0.00618 R2 0.00052 R3 0.00855 R4 0.00897 R5 0.00130 R6 -0.00266 R7 0.00077 R8 -0.00677 R9 0.00958 R10 -0.00244 R11 -0.00602 R12 0.00206 R13 -0.00584 R14 -0.00248 R15 -0.00183 R16 -0.00293 R17 -0.00044 R18 0.00215 R19 -0.00023 R20 0.00464 R21 0.00591 R22 0.00664 R23 0.00796 R24 -0.00228 R25 0.00772 R26 0.01318 R27 -0.00159 R28 -0.00184 R29 0.00042 R30 -0.00992 R31 -0.00055 R32 0.00874 R33 0.00777 R34 -0.00329 R35 0.01078 R36 -0.00037 R37 -0.00369 R38 -0.00134 R39 0.00086 R40 -0.00176 R41 0.00569 R42 0.00434 R43 -0.00191 R44 -0.00260 R45 0.00915 R46 -0.00122 R47 -0.00902 R48 -0.00265 R49 0.00231 R50 0.02250 R51 -0.00249 R52 0.03879 R53 -0.02311 R54 0.01942 R55 -0.00608 R56 -0.01965 R57 0.03160 R58 0.00326 R59 0.01896 R60 0.01824 R61 0.00176 R62 0.00216 R63 0.02382 R64 -0.00343 R65 0.03009 R66 -0.01370 R67 -0.00113 R68 0.00399 R69 0.00143 R70 0.00769 R71 -0.01115 R72 0.00427 R73 0.00012 R74 0.00628 R75 0.00531 R76 0.00542 R77 0.00159 R78 -0.01929 R79 0.01248 R80 0.00922 R81 -0.03623 R82 -0.02294 A1 0.00177 A2 -0.00026 A3 -0.00085 A4 0.00281 A5 -0.01005 A6 0.00742 A7 -0.00818 A8 -0.00477 A9 0.01551 A10 0.00865 A11 0.00357 A12 -0.01227 A13 0.00080 A14 0.01293 A15 -0.01383 A16 -0.00347 A17 -0.00474 A18 0.00830 A19 0.00344 A20 -0.00590 A21 0.00290 A22 -0.01831 A23 0.01334 A24 0.00472 A25 -0.00872 A26 0.00313 A27 0.00543 A28 -0.00713 A29 0.00871 A30 -0.00134 A31 -0.00226 A32 0.00582 A33 0.00119 A34 -0.00238 A35 0.00716 A36 -0.00901 A37 0.00352 A38 0.01329 A39 -0.00614 A40 -0.00063 A41 -0.02477 A42 0.01597 A43 -0.00843 A44 -0.01622 A45 0.04468 A46 0.01220 A47 -0.00262 A48 -0.03345 A49 -0.02369 A50 -0.01708 A51 -0.00764 A52 0.01590 A53 0.03626 A54 -0.00414 A55 -0.00284 A56 0.00901 A57 0.00124 A58 0.02640 A59 -0.02638 A60 -0.00607 A61 0.00024 A62 -0.02202 A63 0.01011 A64 0.00752 A65 0.00270 A66 0.00247 A67 0.01979 A68 0.01108 A69 0.00280 A70 -0.00005 A71 -0.01066 A72 -0.02303 A73 0.01937 A74 0.00785 A75 -0.03410 A76 -0.06626 A77 0.00279 A78 0.06985 A79 0.01805 A80 0.01338 A81 -0.00701 A82 0.00979 A83 -0.02453 A84 -0.01031 A85 -0.00192 A86 0.00215 A87 -0.04846 A88 0.01048 A89 0.02081 A90 0.01397 A91 -0.00417 A92 -0.01515 A93 0.05202 A94 0.05017 A95 -0.02054 A96 -0.06278 A97 -0.00155 A98 0.00273 A99 -0.00183 A100 -0.00513 A101 0.01810 A102 -0.00849 A103 -0.00982 A104 -0.00036 A105 0.01242 A106 0.00996 A107 0.00208 A108 0.01495 A109 -0.01021 A110 -0.01094 A111 -0.00557 A112 -0.00257 A113 -0.00002 A114 0.00046 A115 0.01620 A116 -0.00254 A117 0.03482 A118 -0.01588 A119 0.01912 A120 -0.04669 A121 0.00075 A122 0.08574 A123 -0.05585 A124 -0.03590 A125 -0.01918 A126 0.00480 A127 0.01464 A128 0.01264 A129 -0.00490 A130 -0.00963 A131 0.01868 A132 -0.02912 A133 -0.00971 A134 0.01082 A135 -0.04253 A136 0.05148 A137 -0.00071 A138 0.04829 A139 0.02439 A140 -0.00011 A141 0.03864 A142 -0.11679 D1 -0.02054 D2 0.03194 D3 0.02317 D4 -0.02911 D5 -0.02950 D6 0.04144 D7 0.05259 D8 0.03852 D9 -0.01688 D10 -0.03095 D11 -0.01904 D12 -0.00460 D13 0.02681 D14 0.04125 D15 0.02242 D16 0.03818 D17 -0.03506 D18 -0.01930 D19 -0.05080 D20 0.00409 D21 -0.00629 D22 -0.02388 D23 -0.01546 D24 0.00359 D25 -0.00091 D26 0.01813 D27 -0.00145 D28 -0.01650 D29 -0.04533 D30 0.00978 D31 -0.02946 D32 0.02566 D33 -0.00224 D34 0.01008 D35 -0.01037 D36 0.00195 D37 -0.01338 D38 -0.01418 D39 -0.01276 D40 -0.00525 D41 -0.00605 D42 -0.00464 D43 0.01083 D44 0.03804 D45 -0.00082 D46 0.02639 D47 -0.01817 D48 -0.03084 D49 0.00595 D50 -0.00673 D51 0.02706 D52 0.00071 D53 0.00331 D54 -0.02304 D55 0.01048 D56 0.00042 D57 0.02328 D58 0.01322 D59 0.00495 D60 0.00263 D61 0.00701 D62 -0.00866 D63 -0.01098 D64 -0.00659 D65 -0.02392 D66 0.02880 D67 -0.01404 D68 0.03868 D69 -0.01594 D70 0.00613 D71 -0.01819 D72 0.00061 D73 0.02269 D74 -0.00163 D75 0.00832 D76 0.03040 D77 0.00608 D78 0.00176 D79 -0.02128 D80 -0.01180 D81 -0.00786 D82 -0.03089 D83 -0.02142 D84 0.01390 D85 -0.00914 D86 0.00034 D87 0.05058 D88 0.03129 D89 0.02685 D90 -0.01619 D91 -0.04178 D92 -0.03724 D93 -0.03174 D94 -0.05734 D95 -0.05279 D96 -0.06581 D97 -0.09140 D98 -0.08686 D99 0.05726 D100 0.08576 D101 0.05058 D102 0.06692 D103 0.09543 D104 0.06024 D105 0.07986 D106 0.10837 D107 0.07318 D108 0.19941 D109 0.21966 D110 0.20913 D111 0.03591 D112 0.05824 D113 0.00701 D114 0.00923 D115 0.03155 D116 -0.01968 D117 0.05800 D118 0.08032 D119 0.02910 D120 0.01372 D121 0.02488 D122 -0.01372 D123 0.05289 D124 0.01525 D125 0.04114 D126 0.06981 D127 0.03217 D128 0.05805 D129 0.04982 D130 0.01218 D131 0.03807 D132 -0.05430 D133 -0.03141 D134 -0.04639 D135 -0.09248 D136 -0.08613 D137 -0.04279 D138 -0.08171 D139 -0.07536 D140 -0.03202 D141 -0.09143 D142 -0.08509 D143 -0.04175 D144 -0.00173 D145 0.00541 D146 0.01752 D147 -0.12047 D148 -0.13817 D149 -0.10454 D150 -0.15402 D151 -0.17172 D152 -0.13809 D153 -0.12462 D154 -0.14232 D155 -0.10869 D156 -0.02624 D157 -0.00772 D158 -0.02666 D159 0.10774 D160 0.08950 D161 0.09421 D162 0.07597 D163 0.10557 D164 0.08733 D165 0.01862 D166 0.01118 D167 0.05041 D168 -0.08126 D169 -0.05453 D170 -0.04132 D171 -0.01458 D172 -0.07487 D173 -0.04814 D174 -0.02885 D175 -0.03285 D176 -0.02275 D177 0.09252 D178 0.11031 D179 0.07417 D180 0.11718 D181 0.13060 D182 0.13905 D183 -0.00547 D184 -0.01001 D185 -0.01172 D186 0.00824 D187 0.00776 D188 -0.00033 D189 0.00150 D190 -0.00318 D191 -0.04670 D192 0.10739 D193 0.06714 D194 0.17224 D195 -0.10254 D196 -0.12012 D197 -0.11381 D198 -0.06519 D199 -0.07369 D200 -0.06485 D201 -0.17662 D202 -0.21782 D203 -0.16641 D204 -0.09489 D205 -0.10198 D206 -0.07648 D207 0.03542 D208 0.07022 D209 0.00308 Cosine: 0.451 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.57807 0.07887 -0.43746 -0.50263 0.30145 DIIS coeff's: 0.02217 -0.05457 0.00500 -0.00207 0.01117 Cosine: 0.760 > 0.500 Length: 1.272 GDIIS step was calculated using 10 of the last 67 vectors. Iteration 1 RMS(Cart)= 0.05322777 RMS(Int)= 0.00059893 Iteration 2 RMS(Cart)= 0.00176520 RMS(Int)= 0.00004998 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00004997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004997 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05646 -0.00004 0.00019 -0.00006 0.00013 2.05659 R2 2.04014 -0.00004 0.00005 -0.00004 0.00001 2.04015 R3 2.05267 -0.00006 0.00025 -0.00010 0.00015 2.05282 R4 2.04699 -0.00005 0.00039 0.00006 0.00045 2.04744 R5 2.04974 0.00010 0.00001 -0.00004 -0.00003 2.04971 R6 2.08522 -0.00006 -0.00017 -0.00004 -0.00021 2.08500 R7 2.09203 0.00005 -0.00014 0.00007 -0.00007 2.09195 R8 2.07864 0.00000 0.00009 -0.00000 0.00009 2.07872 R9 2.07784 0.00013 -0.00063 0.00019 -0.00044 2.07739 R10 2.06835 0.00008 -0.00014 -0.00003 -0.00017 2.06818 R11 2.07574 -0.00002 0.00046 -0.00006 0.00040 2.07614 R12 2.06954 -0.00003 0.00002 -0.00010 -0.00009 2.06945 R13 2.07599 0.00013 0.00004 0.00038 0.00043 2.07642 R14 2.06767 -0.00000 -0.00029 -0.00008 -0.00037 2.06730 R15 2.06860 0.00016 -0.00029 0.00006 -0.00023 2.06838 R16 2.06500 0.00012 0.00038 0.00010 0.00048 2.06548 R17 2.06698 -0.00003 -0.00017 0.00001 -0.00016 2.06682 R18 2.06491 -0.00002 0.00008 -0.00009 -0.00002 2.06489 R19 2.06527 -0.00009 -0.00007 -0.00009 -0.00015 2.06512 R20 1.91041 -0.00009 0.00017 -0.00006 0.00012 1.91052 R21 1.92337 0.00003 0.00009 0.00005 0.00014 1.92351 R22 1.91085 -0.00000 -0.00024 -0.00018 -0.00042 1.91044 R23 1.90839 -0.00011 -0.00025 -0.00025 -0.00050 1.90789 R24 1.85195 0.00010 0.00009 -0.00008 0.00001 1.85196 R25 1.84651 -0.00005 0.00013 0.00008 0.00021 1.84672 R26 1.86620 0.00018 -0.00064 -0.00013 -0.00077 1.86543 R27 2.53130 0.00003 -0.00010 0.00002 -0.00008 2.53122 R28 2.53303 -0.00020 0.00000 -0.00010 -0.00010 2.53293 R29 2.46841 0.00001 0.00004 -0.00016 -0.00012 2.46828 R30 2.61662 0.00070 -0.00037 0.00041 0.00005 2.61667 R31 2.63425 0.00010 0.00008 0.00004 0.00013 2.63438 R32 2.67097 0.00011 0.00033 -0.00004 0.00029 2.67126 R33 2.62076 0.00032 0.00017 0.00024 0.00040 2.62116 R34 2.52384 0.00006 0.00010 0.00000 0.00010 2.52394 R35 2.63187 -0.00005 0.00019 -0.00012 0.00007 2.63194 R36 2.54946 0.00001 -0.00009 0.00003 -0.00006 2.54940 R37 2.55797 0.00012 0.00038 -0.00005 0.00032 2.55829 R38 2.52891 -0.00017 -0.00013 -0.00002 -0.00015 2.52876 R39 2.85702 -0.00014 0.00039 -0.00009 0.00025 2.85727 R40 2.64900 0.00054 -0.00097 0.00032 -0.00060 2.64840 R41 2.55580 -0.00016 0.00027 -0.00030 -0.00003 2.55577 R42 2.59950 0.00014 -0.00022 0.00019 0.00003 2.59953 R43 2.79935 0.00039 -0.00108 0.00009 -0.00099 2.79835 R44 2.87238 0.00008 0.00001 0.00003 -0.00001 2.87237 R45 2.61317 -0.00058 -0.00091 -0.00077 -0.00168 2.61149 R46 2.32616 -0.00011 0.00036 0.00010 0.00046 2.32662 R47 2.93891 -0.00031 -0.00090 -0.00081 -0.00170 2.93720 R48 2.91091 0.00049 -0.00167 -0.00010 -0.00178 2.90914 R49 2.65328 0.00040 0.00012 0.00047 0.00060 2.65388 R50 2.92299 -0.00050 0.00139 0.00032 0.00174 2.92473 R51 2.90607 -0.00032 -0.00035 0.00039 0.00006 2.90613 R52 2.65777 0.00047 -0.00073 0.00023 -0.00050 2.65727 R53 2.89701 0.00047 0.00024 0.00013 0.00039 2.89740 R54 2.71234 -0.00069 0.00156 -0.00017 0.00140 2.71373 R55 2.94643 0.00021 0.00028 0.00043 0.00070 2.94713 R56 2.67037 0.00029 -0.00086 -0.00046 -0.00131 2.66905 R57 2.88776 -0.00063 0.00012 -0.00022 -0.00010 2.88766 R58 2.71300 0.00002 0.00099 0.00040 0.00137 2.71437 R59 2.86329 0.00018 -0.00173 0.00059 -0.00114 2.86214 R60 2.69582 -0.00037 -0.00034 -0.00049 -0.00083 2.69498 R61 2.72047 0.00007 0.00109 -0.00022 0.00087 2.72134 R62 2.70033 -0.00010 0.00065 0.00001 0.00065 2.70098 R63 2.72878 -0.00034 -0.00265 -0.00140 -0.00405 2.72473 R64 2.71808 -0.00051 0.00160 0.00071 0.00228 2.72036 R65 2.73782 -0.00101 -0.00008 -0.00078 -0.00086 2.73696 R66 2.75313 -0.00030 0.00064 0.00026 0.00090 2.75403 R67 3.02619 0.00047 -0.00031 0.00010 -0.00021 3.02598 R68 1.83700 0.00004 0.00025 -0.00001 0.00024 1.83724 R69 3.03543 0.00040 -0.00021 0.00003 -0.00018 3.03525 R70 1.83719 0.00002 -0.00001 -0.00001 -0.00002 1.83717 R71 3.01387 0.00038 -0.00061 -0.00002 -0.00063 3.01323 R72 1.83566 -0.00005 0.00011 -0.00011 -0.00000 1.83566 R73 3.02914 0.00007 -0.00105 -0.00035 -0.00140 3.02774 R74 1.83566 0.00010 -0.00038 0.00008 -0.00030 1.83536 R75 2.81244 -0.00037 0.00009 -0.00017 -0.00008 2.81236 R76 2.79850 0.00045 0.00033 0.00033 0.00065 2.79915 R77 2.78899 0.00008 -0.00030 -0.00003 -0.00033 2.78866 R78 3.02132 0.00066 -0.00024 0.00061 0.00036 3.02168 R79 3.03363 -0.00103 0.00260 0.00059 0.00319 3.03682 R80 3.00714 -0.00030 0.00023 0.00005 0.00028 3.00742 R81 3.05692 0.00047 -0.00521 -0.00148 -0.00670 3.05022 R82 3.11957 0.00011 0.00009 0.00051 0.00060 3.12017 A1 2.02067 -0.00001 0.00014 0.00000 0.00015 2.02081 A2 2.01172 0.00008 -0.00014 0.00024 0.00010 2.01182 A3 2.25069 -0.00007 -0.00001 -0.00023 -0.00024 2.25045 A4 2.16722 0.00005 -0.00082 -0.00004 -0.00086 2.16636 A5 2.13453 -0.00007 0.00068 -0.00017 0.00051 2.13504 A6 1.98143 0.00002 0.00012 0.00022 0.00035 1.98178 A7 2.03183 -0.00011 -0.00026 -0.00027 -0.00054 2.03129 A8 1.93219 -0.00007 -0.00040 0.00016 -0.00024 1.93194 A9 2.31778 0.00018 0.00079 0.00021 0.00099 2.31877 A10 2.21565 0.00000 0.00026 0.00026 0.00051 2.21616 A11 1.83693 0.00024 0.00027 0.00001 0.00029 1.83723 A12 2.23060 -0.00024 -0.00053 -0.00027 -0.00080 2.22980 A13 2.05927 0.00000 0.00005 0.00009 0.00014 2.05941 A14 2.14353 0.00025 0.00020 0.00014 0.00034 2.14387 A15 2.08036 -0.00025 -0.00026 -0.00022 -0.00048 2.07988 A16 2.06633 0.00002 0.00037 0.00004 0.00040 2.06673 A17 2.06396 0.00013 -0.00033 0.00039 0.00005 2.06401 A18 2.15282 -0.00015 0.00001 -0.00042 -0.00041 2.15241 A19 2.13913 -0.00024 -0.00099 -0.00041 -0.00146 2.13767 A20 2.00364 0.00004 0.00113 0.00029 0.00135 2.00499 A21 2.13958 0.00020 0.00000 0.00021 0.00032 2.13990 A22 2.08133 0.00003 -0.00009 0.00018 0.00003 2.08136 A23 2.03562 0.00009 0.00054 0.00010 0.00058 2.03620 A24 2.16617 -0.00012 -0.00041 -0.00028 -0.00058 2.16559 A25 2.02441 0.00018 0.00022 0.00023 0.00045 2.02486 A26 2.12311 0.00018 0.00020 0.00015 0.00035 2.12346 A27 2.13558 -0.00036 -0.00044 -0.00036 -0.00081 2.13477 A28 2.01636 -0.00000 -0.00029 0.00017 -0.00011 2.01625 A29 2.16104 -0.00012 0.00073 -0.00025 0.00048 2.16152 A30 2.10546 0.00012 -0.00044 0.00006 -0.00037 2.10509 A31 1.82957 0.00002 0.00021 0.00024 0.00044 1.83001 A32 1.91994 -0.00007 0.00062 -0.00013 0.00052 1.92045 A33 1.93049 0.00002 0.00049 -0.00012 0.00039 1.93088 A34 1.91291 0.00009 -0.00109 0.00040 -0.00067 1.91224 A35 1.94372 -0.00014 0.00033 -0.00056 -0.00020 1.94352 A36 1.92514 0.00007 -0.00053 0.00016 -0.00044 1.92470 A37 1.93269 0.00005 -0.00083 0.00075 -0.00007 1.93262 A38 1.95132 0.00002 0.00172 -0.00007 0.00168 1.95299 A39 1.94488 -0.00003 0.00004 0.00012 0.00014 1.94502 A40 1.77029 -0.00013 0.00009 -0.00010 -0.00008 1.77021 A41 1.96551 0.00011 -0.00090 -0.00026 -0.00115 1.96437 A42 1.89225 -0.00003 -0.00004 -0.00049 -0.00052 1.89173 A43 1.90164 0.00003 0.00071 -0.00024 0.00048 1.90212 A44 1.90512 -0.00007 -0.00005 -0.00011 -0.00015 1.90497 A45 1.88311 0.00007 -0.00125 0.00043 -0.00083 1.88227 A46 1.75716 0.00015 -0.00127 0.00026 -0.00107 1.75609 A47 1.99913 -0.00015 -0.00022 -0.00070 -0.00089 1.99824 A48 2.01278 -0.00003 0.00212 0.00031 0.00247 2.01525 A49 1.92247 -0.00003 0.00120 -0.00026 0.00094 1.92341 A50 1.93990 -0.00006 0.00180 -0.00000 0.00181 1.94171 A51 1.89135 0.00011 -0.00094 0.00023 -0.00073 1.89062 A52 1.79509 0.00016 0.00083 0.00049 0.00127 1.79636 A53 2.02260 -0.00017 -0.00202 -0.00066 -0.00266 2.01993 A54 1.89103 -0.00001 -0.00063 0.00022 -0.00038 1.89065 A55 1.96456 0.00014 -0.00132 -0.00029 -0.00159 1.96298 A56 1.94332 0.00012 -0.00098 0.00022 -0.00073 1.94259 A57 1.94607 -0.00010 0.00109 -0.00092 0.00016 1.94624 A58 1.80015 -0.00019 0.00072 0.00003 0.00068 1.80084 A59 1.93099 -0.00019 0.00010 0.00068 0.00080 1.93179 A60 1.87156 0.00022 0.00039 0.00041 0.00081 1.87236 A61 1.89965 0.00003 -0.00016 0.00008 -0.00008 1.89957 A62 1.91765 0.00022 -0.00120 -0.00005 -0.00127 1.91638 A63 1.90034 -0.00012 -0.00122 -0.00082 -0.00202 1.89831 A64 1.98229 -0.00034 0.00245 0.00011 0.00259 1.98488 A65 1.87326 -0.00002 -0.00075 -0.00018 -0.00101 1.87224 A66 1.88878 0.00022 0.00077 0.00080 0.00160 1.89038 A67 1.88977 0.00027 -0.00119 -0.00011 -0.00130 1.88848 A68 1.91013 -0.00014 -0.00017 -0.00043 -0.00061 1.90951 A69 1.92639 -0.00015 0.00104 -0.00019 0.00087 1.92726 A70 1.98638 -0.00048 0.00239 0.00070 0.00314 1.98951 A71 1.80898 -0.00003 -0.00235 -0.00008 -0.00250 1.80647 A72 1.93969 0.00053 0.00019 0.00011 0.00034 1.94003 A73 1.92455 -0.00018 0.00033 0.00022 0.00056 1.92511 A74 1.86655 -0.00023 -0.00095 0.00016 -0.00081 1.86574 A75 1.93109 0.00015 -0.00121 -0.00066 -0.00186 1.92923 A76 2.01522 0.00055 -0.00140 -0.00036 -0.00174 2.01348 A77 1.82229 -0.00017 0.00116 0.00048 0.00158 1.82387 A78 1.90446 -0.00011 0.00210 0.00012 0.00225 1.90671 A79 1.87727 0.00018 -0.00107 -0.00002 -0.00109 1.87618 A80 1.86705 0.00017 0.00075 0.00034 0.00106 1.86811 A81 1.92693 -0.00020 0.00038 -0.00129 -0.00089 1.92604 A82 2.03708 -0.00053 0.00097 -0.00095 0.00007 2.03716 A83 1.85713 0.00000 -0.00148 0.00003 -0.00155 1.85558 A84 1.89790 0.00036 0.00045 0.00177 0.00227 1.90017 A85 1.90663 0.00001 -0.00045 -0.00045 -0.00089 1.90574 A86 1.93206 -0.00007 -0.00167 0.00010 -0.00157 1.93049 A87 1.84216 0.00038 0.00126 0.00036 0.00160 1.84376 A88 1.95079 0.00003 0.00318 0.00005 0.00323 1.95402 A89 1.90316 -0.00017 0.00050 0.00005 0.00055 1.90371 A90 1.92569 -0.00015 -0.00290 -0.00009 -0.00300 1.92269 A91 1.91212 0.00004 -0.00001 -0.00001 -0.00002 1.91210 A92 1.92624 0.00061 -0.00035 0.00045 0.00010 1.92634 A93 1.85928 0.00010 0.00050 -0.00016 0.00034 1.85962 A94 1.92051 -0.00050 -0.00007 0.00029 0.00023 1.92073 A95 1.91035 0.00009 -0.00051 0.00028 -0.00023 1.91012 A96 1.93435 -0.00032 0.00044 -0.00086 -0.00042 1.93393 A97 1.93666 0.00005 -0.00008 0.00001 -0.00006 1.93659 A98 2.07077 0.00012 0.00014 0.00021 0.00035 2.07111 A99 1.82906 0.00001 0.00017 -0.00025 -0.00009 1.82897 A100 1.84487 -0.00020 -0.00015 -0.00014 -0.00031 1.84456 A101 2.22714 0.00072 0.00151 0.00076 0.00225 2.22939 A102 2.17330 -0.00051 -0.00086 -0.00047 -0.00137 2.17194 A103 2.05766 -0.00018 0.00026 -0.00009 -0.00012 2.05754 A104 2.11481 -0.00059 -0.00020 -0.00074 -0.00149 2.11332 A105 2.10669 0.00079 0.00272 0.00234 0.00453 2.11123 A106 2.05557 -0.00013 -0.00065 -0.00033 -0.00100 2.05457 A107 2.02587 -0.00010 0.00119 -0.00038 0.00080 2.02667 A108 2.07681 0.00027 0.00066 -0.00025 0.00039 2.07720 A109 2.03151 0.00004 0.00329 0.00120 0.00435 2.03586 A110 2.00569 0.00008 0.00202 0.00110 0.00300 2.00869 A111 2.10834 -0.00009 0.00336 0.00118 0.00442 2.11276 A112 1.94467 -0.00009 0.00100 -0.00016 0.00084 1.94551 A113 1.95514 -0.00023 0.00074 -0.00006 0.00068 1.95582 A114 1.99572 0.00002 -0.00110 -0.00008 -0.00118 1.99454 A115 1.91447 -0.00034 -0.00039 0.00003 -0.00036 1.91411 A116 1.94022 0.00012 0.00113 0.00021 0.00116 1.94138 A117 1.89055 0.00006 -0.00331 -0.00076 -0.00428 1.88627 A118 1.85939 0.00008 0.00040 0.00045 0.00085 1.86024 A119 1.90221 0.00022 0.00034 0.00044 0.00078 1.90299 A120 1.92476 -0.00062 0.00167 -0.00007 0.00160 1.92635 A121 2.13573 -0.00012 -0.00240 -0.00149 -0.00389 2.13184 A122 2.11387 -0.00223 -0.00203 -0.00109 -0.00312 2.11075 A123 2.12186 -0.00234 -0.00104 -0.00077 -0.00181 2.12005 A124 2.22139 -0.00098 0.00487 0.00125 0.00612 2.22751 A125 1.80804 0.00000 -0.00000 0.00003 0.00003 1.80807 A126 2.01176 0.00002 -0.00007 0.00014 0.00007 2.01183 A127 1.78190 0.00005 0.00057 0.00029 0.00086 1.78276 A128 2.02242 -0.00003 0.00048 0.00030 0.00078 2.02320 A129 1.78066 -0.00000 0.00005 -0.00007 -0.00002 1.78064 A130 2.02451 -0.00002 -0.00094 -0.00066 -0.00160 2.02291 A131 1.98337 -0.00020 0.00115 0.00061 0.00175 1.98512 A132 1.87206 -0.00004 -0.00154 -0.00115 -0.00269 1.86937 A133 1.77674 0.00001 0.00015 0.00098 0.00114 1.77788 A134 2.03024 0.00002 -0.00099 -0.00035 -0.00134 2.02891 A135 2.00224 -0.00015 -0.00120 -0.00054 -0.00174 2.00050 A136 1.77051 0.00041 0.00264 0.00053 0.00318 1.77369 A137 2.04482 -0.00008 0.00087 -0.00032 0.00055 2.04537 A138 1.76766 0.00082 -0.00003 -0.00025 -0.00028 1.76738 A139 1.72317 0.00033 0.00029 0.00008 0.00036 1.72353 A140 2.07001 -0.00026 0.00061 0.00036 0.00096 2.07097 A141 1.99489 0.00014 -0.00029 -0.00038 -0.00067 1.99421 A142 1.81465 -0.00089 -0.00167 0.00055 -0.00111 1.81354 D1 3.12685 -0.00002 0.00102 0.00017 0.00119 3.12804 D2 -0.03105 0.00007 0.00081 0.00084 0.00164 -0.02941 D3 -3.13979 0.00007 -0.00050 -0.00014 -0.00063 -3.14043 D4 0.01804 -0.00003 -0.00029 -0.00080 -0.00108 0.01696 D5 -3.11572 0.00013 0.00045 -0.00026 0.00017 -3.11555 D6 0.02291 0.00004 -0.00052 0.00021 -0.00031 0.02260 D7 3.11484 -0.00017 -0.00095 0.00033 -0.00062 3.11423 D8 0.25837 -0.00007 -0.00227 -0.00011 -0.00239 0.25597 D9 -0.02385 -0.00009 -0.00001 -0.00014 -0.00015 -0.02399 D10 -2.88033 0.00001 -0.00133 -0.00057 -0.00192 -2.88225 D11 0.04487 0.00002 -0.00135 -0.00130 -0.00264 0.04223 D12 -3.09289 -0.00013 -0.00296 -0.00178 -0.00473 -3.09762 D13 3.13706 0.00006 0.00073 0.00061 0.00134 3.13840 D14 -0.00070 -0.00008 -0.00089 0.00014 -0.00075 -0.00145 D15 -0.05586 0.00004 0.00180 0.00128 0.00307 -0.05278 D16 3.09351 0.00012 0.00182 0.00167 0.00349 3.09700 D17 -3.13445 -0.00001 -0.00079 -0.00115 -0.00194 -3.13640 D18 0.01491 0.00007 -0.00077 -0.00076 -0.00153 0.01338 D19 -0.01327 0.00002 0.00087 -0.00021 0.00066 -0.01260 D20 3.06802 0.00007 0.00335 0.00210 0.00546 3.07347 D21 -0.00296 -0.00007 0.00008 0.00028 0.00036 -0.00260 D22 3.13395 0.00011 0.00205 0.00086 0.00291 3.13686 D23 0.01365 0.00010 0.00054 -0.00001 0.00053 0.01418 D24 2.88138 0.00026 0.00233 0.00067 0.00298 2.88436 D25 -3.12407 -0.00005 -0.00110 -0.00050 -0.00159 -3.12565 D26 -0.25633 0.00011 0.00069 0.00018 0.00086 -0.25547 D27 0.02888 -0.00003 -0.00109 -0.00037 -0.00146 0.02743 D28 -3.12020 -0.00010 -0.00110 -0.00075 -0.00185 -3.12205 D29 -2.96148 -0.00006 0.00479 0.00248 0.00726 -2.95422 D30 -0.34694 -0.00001 0.00679 0.00052 0.00732 -0.33962 D31 0.18797 0.00002 0.00480 0.00288 0.00768 0.19565 D32 2.80252 0.00006 0.00681 0.00092 0.00774 2.81026 D33 0.01807 0.00003 -0.00193 -0.00047 -0.00243 0.01564 D34 3.11363 0.00006 0.00166 0.00203 0.00368 3.11731 D35 -3.10978 0.00004 -0.00609 -0.00122 -0.00738 -3.11716 D36 -0.01422 0.00007 -0.00251 0.00128 -0.00127 -0.01549 D37 -0.93928 0.00004 0.00344 0.00153 0.00494 -0.93433 D38 1.06356 0.00008 0.00342 0.00197 0.00538 1.06895 D39 -3.07349 0.00000 0.00276 0.00165 0.00439 -3.06910 D40 2.18859 0.00002 0.00760 0.00228 0.00989 2.19848 D41 -2.09176 0.00006 0.00759 0.00272 0.01033 -2.08143 D42 0.05438 -0.00001 0.00692 0.00240 0.00934 0.06371 D43 3.06506 -0.00005 -0.00266 -0.00251 -0.00511 3.05995 D44 -0.17224 0.00015 0.02535 0.01549 0.04069 -0.13156 D45 -0.03380 -0.00007 -0.00593 -0.00481 -0.01072 -0.04452 D46 3.01209 0.00013 0.02208 0.01318 0.03507 3.04716 D47 0.01239 -0.00004 0.00086 -0.00119 -0.00037 0.01203 D48 3.14003 0.00003 -0.00149 0.00031 -0.00124 3.13879 D49 -3.11629 -0.00003 -0.00211 -0.00207 -0.00418 -3.12047 D50 0.01135 0.00005 -0.00446 -0.00056 -0.00505 0.00630 D51 -3.09385 0.00002 0.00662 0.00361 0.01025 -3.08360 D52 0.14298 -0.00010 -0.02089 -0.01412 -0.03514 0.10784 D53 0.03514 0.00001 0.00951 0.00446 0.01397 0.04911 D54 -3.01121 -0.00012 -0.01799 -0.01327 -0.03142 -3.04263 D55 -3.12237 -0.00012 0.00365 -0.00172 0.00192 -3.12045 D56 0.04616 -0.00002 0.00337 -0.00132 0.00204 0.04820 D57 0.03329 -0.00020 0.00602 -0.00324 0.00279 0.03608 D58 -3.08137 -0.00010 0.00574 -0.00283 0.00291 -3.07846 D59 -2.18058 -0.00003 -0.00431 -0.00264 -0.00693 -2.18751 D60 2.07544 0.00001 -0.00507 -0.00252 -0.00759 2.06785 D61 -0.05259 -0.00005 -0.00355 -0.00277 -0.00631 -0.05889 D62 0.94616 0.00005 -0.00681 -0.00104 -0.00785 0.93831 D63 -1.08100 0.00010 -0.00757 -0.00092 -0.00851 -1.08951 D64 3.07415 0.00003 -0.00606 -0.00116 -0.00722 3.06693 D65 2.96361 0.00001 0.00767 0.00189 0.00959 2.97320 D66 0.38132 -0.00006 -0.00913 -0.00492 -0.01408 0.36723 D67 -0.20399 -0.00009 0.00796 0.00150 0.00949 -0.19450 D68 -2.78628 -0.00016 -0.00884 -0.00532 -0.01419 -2.80047 D69 -0.58429 -0.00001 -0.00061 -0.00045 -0.00105 -0.58534 D70 -2.65333 -0.00001 -0.00369 -0.00060 -0.00427 -2.65761 D71 1.57023 -0.00002 -0.00243 -0.00086 -0.00328 1.56694 D72 1.48911 -0.00004 0.00107 -0.00026 0.00081 1.48992 D73 -0.57994 -0.00004 -0.00202 -0.00041 -0.00241 -0.58235 D74 -2.63957 -0.00005 -0.00076 -0.00067 -0.00142 -2.64098 D75 -2.77501 -0.00010 0.00069 -0.00100 -0.00032 -2.77533 D76 1.43913 -0.00010 -0.00240 -0.00114 -0.00354 1.43559 D77 -0.62050 -0.00011 -0.00114 -0.00140 -0.00255 -0.62304 D78 -1.80263 -0.00010 0.00802 0.00290 0.01091 -1.79173 D79 0.33957 -0.00003 0.00803 0.00297 0.01100 0.35057 D80 2.42649 0.00003 0.00997 0.00393 0.01389 2.44039 D81 2.42056 -0.00009 0.00818 0.00212 0.01029 2.43085 D82 -1.72042 -0.00002 0.00819 0.00219 0.01038 -1.71004 D83 0.36650 0.00004 0.01013 0.00315 0.01327 0.37978 D84 0.34816 -0.00014 0.00918 0.00267 0.01184 0.36000 D85 2.49036 -0.00007 0.00919 0.00274 0.01193 2.50229 D86 -1.70590 -0.00001 0.01112 0.00369 0.01482 -1.69108 D87 -0.83939 -0.00004 0.00408 -0.00088 0.00320 -0.83620 D88 1.34470 0.00009 0.00230 0.00001 0.00233 1.34703 D89 -2.99407 -0.00002 0.00191 -0.00054 0.00135 -2.99272 D90 0.61794 0.00007 -0.00545 -0.00227 -0.00772 0.61023 D91 -1.47844 -0.00003 -0.00405 -0.00240 -0.00646 -1.48490 D92 2.80820 -0.00011 -0.00492 -0.00317 -0.00808 2.80012 D93 2.61979 0.00007 -0.00583 -0.00235 -0.00821 2.61158 D94 0.52340 -0.00002 -0.00443 -0.00248 -0.00695 0.51645 D95 -1.47314 -0.00010 -0.00530 -0.00326 -0.00857 -1.48172 D96 -1.49266 0.00006 -0.00421 -0.00218 -0.00640 -1.49906 D97 2.69414 -0.00004 -0.00282 -0.00230 -0.00514 2.68900 D98 0.69760 -0.00012 -0.00368 -0.00308 -0.00676 0.69084 D99 -2.96980 -0.00003 -0.00705 -0.00067 -0.00773 -2.97753 D100 -0.84171 -0.00034 -0.00654 -0.00083 -0.00738 -0.84909 D101 1.26743 0.00003 -0.00654 -0.00037 -0.00691 1.26052 D102 1.31416 -0.00011 -0.00723 -0.00048 -0.00771 1.30645 D103 -2.84093 -0.00042 -0.00672 -0.00065 -0.00736 -2.84829 D104 -0.73179 -0.00005 -0.00673 -0.00018 -0.00689 -0.73868 D105 -0.84720 -0.00002 -0.00724 0.00003 -0.00721 -0.85441 D106 1.28089 -0.00032 -0.00673 -0.00014 -0.00686 1.27402 D107 -2.89315 0.00005 -0.00673 0.00033 -0.00639 -2.89954 D108 2.39248 -0.00017 0.00583 -0.00358 0.00224 2.39472 D109 -1.76992 -0.00018 0.00568 -0.00403 0.00166 -1.76825 D110 0.25805 -0.00011 0.00540 -0.00399 0.00140 0.25945 D111 2.75486 0.00007 -0.00930 -0.00205 -0.01134 2.74352 D112 0.63723 0.00011 -0.00728 -0.00217 -0.00945 0.62778 D113 -1.45356 0.00006 -0.00991 -0.00245 -0.01236 -1.46592 D114 -1.47154 0.00009 -0.00662 -0.00208 -0.00869 -1.48023 D115 2.69402 0.00014 -0.00460 -0.00219 -0.00680 2.68722 D116 0.60323 0.00008 -0.00722 -0.00247 -0.00971 0.59352 D117 0.67858 -0.00002 -0.00882 -0.00247 -0.01128 0.66729 D118 -1.43905 0.00002 -0.00681 -0.00258 -0.00939 -1.44845 D119 2.75334 -0.00003 -0.00943 -0.00286 -0.01230 2.74104 D120 1.21841 -0.00015 -0.00581 -0.00212 -0.00793 1.21048 D121 -0.95228 -0.00006 -0.00514 -0.00148 -0.00664 -0.95892 D122 -2.95808 -0.00016 -0.00455 -0.00186 -0.00640 -2.96448 D123 1.95160 0.00006 0.01656 0.00577 0.02235 1.97395 D124 -0.14519 0.00005 0.01578 0.00598 0.02176 -0.12342 D125 -2.26653 -0.00008 0.01569 0.00428 0.01996 -2.24657 D126 -2.22068 0.00016 0.01494 0.00555 0.02051 -2.20018 D127 1.96572 0.00016 0.01416 0.00576 0.01992 1.98564 D128 -0.15563 0.00003 0.01406 0.00406 0.01812 -0.13751 D129 -0.18160 -0.00004 0.01555 0.00650 0.02207 -0.15954 D130 -2.27838 -0.00005 0.01477 0.00671 0.02148 -2.25691 D131 1.88345 -0.00018 0.01468 0.00501 0.01968 1.90313 D132 1.46626 -0.00003 0.00525 0.00760 0.01285 1.47910 D133 -0.73438 0.00001 0.00607 0.00816 0.01419 -0.72018 D134 -2.68545 0.00021 0.00496 0.00758 0.01258 -2.67287 D135 0.89223 -0.00005 0.00134 -0.00050 0.00084 0.89307 D136 3.02195 -0.00006 0.00180 -0.00097 0.00083 3.02277 D137 -1.14042 -0.00038 0.00258 -0.00094 0.00163 -1.13878 D138 -1.24003 -0.00001 0.00073 -0.00065 0.00006 -1.23997 D139 0.88969 -0.00003 0.00119 -0.00112 0.00005 0.88973 D140 3.01051 -0.00034 0.00197 -0.00108 0.00085 3.01136 D141 2.96509 0.00007 -0.00037 -0.00104 -0.00138 2.96371 D142 -1.18838 0.00005 0.00010 -0.00152 -0.00139 -1.18977 D143 0.93244 -0.00026 0.00087 -0.00148 -0.00059 0.93185 D144 -2.04625 0.00007 -0.01432 -0.00462 -0.01894 -2.06519 D145 0.00736 0.00003 -0.01558 -0.00506 -0.02065 -0.01329 D146 2.15313 -0.00026 -0.01263 -0.00456 -0.01719 2.13594 D147 -2.71136 -0.00005 0.00129 -0.00091 0.00037 -2.71099 D148 1.45951 -0.00017 0.00157 -0.00139 0.00018 1.45969 D149 -0.65589 0.00026 0.00197 -0.00136 0.00060 -0.65529 D150 1.45503 0.00003 0.00131 -0.00093 0.00036 1.45539 D151 -0.65728 -0.00009 0.00160 -0.00141 0.00017 -0.65711 D152 -2.77268 0.00035 0.00199 -0.00138 0.00058 -2.77209 D153 -0.57926 0.00002 0.00261 -0.00137 0.00127 -0.57799 D154 -2.69158 -0.00010 0.00290 -0.00184 0.00108 -2.69050 D155 1.47621 0.00033 0.00329 -0.00182 0.00149 1.47770 D156 -1.35139 -0.00023 0.01869 0.00295 0.02164 -1.32975 D157 0.66879 0.00000 0.01655 0.00269 0.01920 0.68799 D158 2.80917 -0.00031 0.01806 0.00355 0.02160 2.83076 D159 -2.98104 -0.00011 0.00968 0.00449 0.01417 -2.96687 D160 0.49541 -0.00010 0.00791 0.00387 0.01177 0.50719 D161 -0.83242 -0.00014 0.00843 0.00465 0.01310 -0.81932 D162 2.64403 -0.00013 0.00665 0.00403 0.01070 2.65474 D163 1.21274 -0.00009 0.01052 0.00512 0.01562 1.22835 D164 -1.59399 -0.00008 0.00874 0.00450 0.01322 -1.58078 D165 1.68189 -0.00020 0.01478 0.00506 0.01984 1.70173 D166 -0.38843 0.00003 0.01434 0.00486 0.01921 -0.36922 D167 -2.55225 -0.00046 0.01419 0.00494 0.01912 -2.53312 D168 3.09722 -0.00009 0.01827 0.01363 0.03188 3.12910 D169 -0.14276 0.00006 0.04680 0.03199 0.07882 -0.06394 D170 -1.08374 -0.00007 0.01808 0.01324 0.03132 -1.05242 D171 1.95946 0.00008 0.04660 0.03160 0.07826 2.03772 D172 1.01605 -0.00015 0.01717 0.01402 0.03111 1.04716 D173 -2.22393 0.00001 0.04569 0.03237 0.07805 -2.14588 D174 1.71393 0.00009 -0.02093 -0.00493 -0.02586 1.68806 D175 -0.31814 -0.00003 -0.01902 -0.00426 -0.02324 -0.34138 D176 -2.52594 0.00039 -0.01955 -0.00421 -0.02374 -2.54968 D177 2.56613 -0.00013 -0.00503 -0.00181 -0.00683 2.55930 D178 0.51969 -0.00026 -0.00541 -0.00150 -0.00691 0.51278 D179 -1.62915 -0.00007 -0.00782 -0.00153 -0.00936 -1.63851 D180 -2.08468 -0.00077 0.00943 0.00106 0.01049 -2.07419 D181 -0.01877 -0.00062 0.00943 0.00110 0.01054 -0.00823 D182 2.10261 -0.00139 0.00930 0.00110 0.01039 2.11300 D183 2.76252 -0.00003 0.00248 -0.00002 0.00246 2.76498 D184 0.53489 0.00000 0.00191 -0.00052 0.00138 0.53627 D185 -1.67542 -0.00002 0.00271 0.00001 0.00272 -1.67271 D186 -1.57481 0.00001 0.00365 0.00187 0.00552 -1.56929 D187 0.64616 0.00001 0.00388 0.00227 0.00616 0.65232 D188 2.86220 -0.00004 0.00302 0.00157 0.00459 2.86679 D189 2.72569 -0.00060 -0.04454 -0.03584 -0.08038 2.64531 D190 0.45662 -0.00044 -0.04281 -0.03489 -0.07771 0.37891 D191 -1.39500 -0.00088 -0.04528 -0.03550 -0.08078 -1.47578 D192 -0.09220 -0.00005 0.00370 -0.00034 0.00336 -0.08884 D193 -2.37188 -0.00034 0.00232 -0.00038 0.00194 -2.36994 D194 2.05701 0.00032 0.00399 -0.00092 0.00307 2.06008 D195 -3.03833 -0.00005 0.01750 0.00594 0.02343 -3.01489 D196 -1.17185 -0.00004 0.01767 0.00603 0.02371 -1.14814 D197 1.04284 -0.00010 0.01773 0.00595 0.02368 1.06652 D198 1.89449 -0.00039 -0.00522 -0.00568 -0.01090 1.88359 D199 -0.34785 -0.00011 -0.00464 -0.00523 -0.00988 -0.35772 D200 -2.53268 -0.00024 -0.00450 -0.00475 -0.00926 -2.54194 D201 2.75419 -0.00005 0.00413 0.00330 0.00743 2.76162 D202 0.49030 -0.00047 0.00256 0.00369 0.00625 0.49655 D203 -1.74752 0.00032 0.00399 0.00345 0.00744 -1.74008 D204 -2.55748 -0.00012 -0.00778 -0.00256 -0.01034 -2.56782 D205 -0.40777 -0.00044 -0.00693 -0.00143 -0.00836 -0.41613 D206 1.79567 -0.00021 -0.00697 -0.00180 -0.00877 1.78690 D207 -3.02653 -0.00064 -0.00112 0.00066 -0.00046 -3.02699 D208 -0.84185 -0.00044 -0.00004 0.00014 0.00010 -0.84176 D209 1.44130 -0.00140 -0.00081 0.00078 -0.00003 1.44127 Item Value Threshold Converged? Maximum Force 0.002337 0.002500 YES RMS Force 0.000300 0.001667 YES Maximum Displacement 0.387695 0.010000 NO RMS Displacement 0.052993 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.116976 -4.348629 -4.052873 2 1 0 -1.809835 -0.698416 1.243561 3 1 0 7.400136 0.303359 3.521471 4 1 0 5.214180 0.762178 2.546034 5 1 0 6.124920 -1.382113 -0.937977 6 1 0 9.133329 -0.412802 1.767955 7 1 0 8.428421 -1.851092 2.477462 8 1 0 -5.655046 1.360153 0.913900 9 1 0 2.791166 0.846434 2.619266 10 1 0 -3.998192 -0.318961 1.334995 11 1 0 3.442980 -1.382814 1.991804 12 1 0 -4.960752 1.771790 -1.775578 13 1 0 1.908920 1.199396 -0.283993 14 1 0 -4.451120 -1.514196 -1.443945 15 1 0 4.123461 -0.597257 -0.678312 16 1 0 -4.216695 3.367688 -0.072216 17 1 0 -3.136786 2.163543 0.676519 18 1 0 3.162491 3.351114 1.436246 19 1 0 1.419679 2.995144 1.589500 20 1 0 1.907038 -4.299614 -2.145752 21 1 0 1.851160 -3.207135 -0.797098 22 1 0 10.292654 -3.132965 -0.604175 23 1 0 9.985085 -2.522647 0.973731 24 1 0 -7.265991 0.127000 -0.022970 25 1 0 0.381489 0.605298 1.295123 26 1 0 1.295743 -1.556055 0.669661 27 6 0 -1.740666 -3.863450 -3.154323 28 6 0 -1.650591 -1.379955 0.421562 29 6 0 -0.757554 -2.746397 -0.953368 30 6 0 -2.050848 -2.530347 -1.426759 31 6 0 0.069504 -3.577918 -1.742499 32 6 0 7.147531 -0.123113 2.554840 33 6 0 5.939177 0.135029 2.041115 34 6 0 6.441468 -1.067048 0.050464 35 6 0 7.683528 -1.386587 0.479788 36 6 0 8.525032 -2.145515 -0.473491 37 6 0 8.184885 -0.970099 1.852943 38 6 0 -5.432153 0.718846 0.048410 39 6 0 2.290072 0.486221 1.709523 40 6 0 -4.654913 -0.552268 0.491154 41 6 0 3.040618 -0.759929 1.181163 42 6 0 -4.421286 1.376594 -0.908366 43 6 0 2.548716 1.479462 0.564281 44 6 0 -3.845329 -0.912389 -0.760124 45 6 0 4.184664 -0.146163 0.317067 46 6 0 -3.596016 2.488158 -0.261534 47 6 0 2.290756 2.925577 0.933280 48 7 0 -2.604887 -3.059922 -2.520584 49 7 0 -0.466712 -4.142029 -2.844444 50 7 0 -0.534095 -2.023711 0.209270 51 7 0 -2.631116 -1.648044 -0.518672 52 7 0 5.532289 -0.346001 0.789242 53 7 0 1.362191 -3.834145 -1.432582 54 7 0 9.782491 -2.489233 -0.014783 55 8 0 -7.053129 -3.126801 2.108401 56 8 0 -5.764354 -1.312943 3.292446 57 8 0 -0.904009 1.373758 -2.382434 58 8 0 1.172575 5.653479 -1.527138 59 8 0 8.171495 -2.441615 -1.615056 60 8 0 -7.716291 -0.639952 1.673340 61 8 0 -0.704973 1.645221 0.171973 62 8 0 -0.031760 5.002526 0.715953 63 8 0 -3.522837 0.347703 -1.352630 64 8 0 3.921939 1.267285 0.243238 65 8 0 -6.595062 0.413532 -0.677325 66 8 0 0.937427 0.262920 2.022251 67 8 0 2.215196 -1.508792 0.313543 68 8 0 -5.462954 -1.684653 0.847526 69 8 0 -2.557390 2.931131 -1.168570 70 8 0 2.065093 3.731868 -0.259572 71 8 0 -0.167958 3.579882 -1.489420 72 15 0 -6.610947 -1.595251 1.957003 73 15 0 -1.078777 2.305407 -1.100237 74 15 0 0.710360 4.539389 -0.472508 75 1 0 -7.829383 -3.329029 1.559078 76 1 0 -6.324686 -0.991016 4.018767 77 1 0 -1.508639 1.582763 -3.113415 78 1 0 0.816940 6.518629 -1.265744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0806136 0.0299549 0.0253836 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7625.0870545876 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64241742 A.U. after 12 cycles Convg = 0.3292D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003312227 RMS 0.000446373 Step number 68 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 2.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.20076 0.00058 0.00249 0.00294 0.00354 Eigenvalues --- 0.00483 0.00670 0.00732 0.00840 0.01029 Eigenvalues --- 0.01269 0.01321 0.01371 0.01597 0.01737 Eigenvalues --- 0.01854 0.01981 0.02077 0.02131 0.02230 Eigenvalues --- 0.02239 0.02293 0.02328 0.02365 0.02455 Eigenvalues --- 0.02492 0.02555 0.02627 0.02638 0.02696 Eigenvalues --- 0.02799 0.02903 0.03007 0.03115 0.03145 Eigenvalues --- 0.03227 0.03534 0.03606 0.03706 0.03933 Eigenvalues --- 0.04103 0.04166 0.04404 0.04488 0.04631 Eigenvalues --- 0.04796 0.04892 0.05019 0.05042 0.05067 Eigenvalues --- 0.05178 0.05182 0.05378 0.05460 0.05488 Eigenvalues --- 0.05633 0.05649 0.05714 0.05725 0.05820 Eigenvalues --- 0.06027 0.06109 0.06229 0.06311 0.06430 Eigenvalues --- 0.06687 0.07016 0.07113 0.07303 0.07631 Eigenvalues --- 0.08088 0.08141 0.08465 0.08552 0.08894 Eigenvalues --- 0.09995 0.10200 0.10781 0.11189 0.11469 Eigenvalues --- 0.12005 0.12071 0.12805 0.13737 0.14186 Eigenvalues --- 0.14337 0.14511 0.14572 0.14766 0.15296 Eigenvalues --- 0.15400 0.15533 0.15717 0.15916 0.15945 Eigenvalues --- 0.15979 0.15994 0.16000 0.16002 0.16012 Eigenvalues --- 0.16019 0.16055 0.16121 0.16230 0.16362 Eigenvalues --- 0.16622 0.16859 0.17202 0.17371 0.18482 Eigenvalues --- 0.18839 0.19400 0.19620 0.19885 0.20021 Eigenvalues --- 0.20542 0.20749 0.21081 0.21391 0.21541 Eigenvalues --- 0.21983 0.22064 0.22666 0.23028 0.23402 Eigenvalues --- 0.23454 0.23582 0.23694 0.24050 0.24689 Eigenvalues --- 0.24934 0.24945 0.25050 0.25210 0.25260 Eigenvalues --- 0.25350 0.25491 0.25816 0.26142 0.26910 Eigenvalues --- 0.27126 0.27792 0.28300 0.28435 0.28880 Eigenvalues --- 0.29863 0.29897 0.31504 0.33835 0.33927 Eigenvalues --- 0.34073 0.34099 0.34148 0.34244 0.34280 Eigenvalues --- 0.34326 0.34347 0.34372 0.34422 0.34476 Eigenvalues --- 0.34560 0.34596 0.34692 0.36381 0.36996 Eigenvalues --- 0.37717 0.38566 0.39084 0.39504 0.39986 Eigenvalues --- 0.40346 0.41502 0.41968 0.42841 0.43220 Eigenvalues --- 0.44102 0.44381 0.45322 0.48110 0.48421 Eigenvalues --- 0.48633 0.49065 0.49825 0.50239 0.50681 Eigenvalues --- 0.50868 0.51189 0.51667 0.51811 0.52562 Eigenvalues --- 0.53119 0.53359 0.54232 0.55107 0.55462 Eigenvalues --- 0.56217 0.56528 0.56923 0.58134 0.58894 Eigenvalues --- 0.60823 0.61121 0.61404 0.61745 0.63577 Eigenvalues --- 0.63761 0.66213 0.71330 0.73919 0.76756 Eigenvalues --- 0.76861 0.76949 0.78393 0.85019 0.90840 Eigenvalues --- 0.92819 0.94460 0.96282 0.97092 0.99266 Eigenvalues --- 0.99394 0.99821 1.00558 1.00883 1.01860 Eigenvalues --- 1.91882 6.01281 17.900751000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.200763 Eigenvector: 1 R1 0.00642 R2 0.00031 R3 0.00892 R4 0.00912 R5 0.00183 R6 -0.00318 R7 0.00058 R8 -0.00671 R9 0.00886 R10 -0.00196 R11 -0.00527 R12 0.00228 R13 -0.00571 R14 -0.00284 R15 -0.00145 R16 -0.00133 R17 -0.00117 R18 0.00209 R19 -0.00081 R20 0.00483 R21 0.00623 R22 0.00648 R23 0.00741 R24 -0.00175 R25 0.00743 R26 0.01320 R27 -0.00137 R28 -0.00215 R29 -0.00112 R30 -0.00859 R31 0.00020 R32 0.00837 R33 0.00909 R34 -0.00299 R35 0.01111 R36 -0.00071 R37 -0.00158 R38 -0.00152 R39 0.00113 R40 -0.00171 R41 0.00576 R42 0.00391 R43 -0.00278 R44 -0.00259 R45 0.00622 R46 -0.00053 R47 -0.01319 R48 -0.00003 R49 0.00446 R50 0.02299 R51 -0.00434 R52 0.04033 R53 -0.02049 R54 0.01851 R55 -0.00576 R56 -0.02070 R57 0.02829 R58 0.00369 R59 0.01894 R60 0.01681 R61 0.00185 R62 0.00160 R63 0.02209 R64 -0.00598 R65 0.02593 R66 -0.01360 R67 -0.00037 R68 0.00474 R69 0.00165 R70 0.00773 R71 -0.01136 R72 0.00476 R73 -0.00155 R74 0.00563 R75 0.00462 R76 0.00644 R77 0.00116 R78 -0.01790 R79 0.01342 R80 0.01021 R81 -0.04140 R82 -0.02266 A1 0.00165 A2 0.00022 A3 -0.00122 A4 0.00276 A5 -0.01042 A6 0.00788 A7 -0.00854 A8 -0.00538 A9 0.01633 A10 0.00876 A11 0.00387 A12 -0.01266 A13 0.00089 A14 0.01285 A15 -0.01385 A16 -0.00310 A17 -0.00462 A18 0.00778 A19 0.00030 A20 -0.00482 A21 0.00493 A22 -0.01924 A23 0.01426 A24 0.00481 A25 -0.00786 A26 0.00453 A27 0.00316 A28 -0.00672 A29 0.00879 A30 -0.00182 A31 -0.00202 A32 0.00627 A33 0.00197 A34 -0.00229 A35 0.00691 A36 -0.01024 A37 0.00318 A38 0.01441 A39 -0.00645 A40 -0.00048 A41 -0.02424 A42 0.01481 A43 -0.00862 A44 -0.01566 A45 0.04384 A46 0.01216 A47 -0.00237 A48 -0.03313 A49 -0.02477 A50 -0.01734 A51 -0.00697 A52 0.01775 A53 0.03535 A54 -0.00429 A55 -0.00315 A56 0.00899 A57 0.00114 A58 0.02566 A59 -0.02567 A60 -0.00557 A61 -0.00225 A62 -0.02102 A63 0.01103 A64 0.00901 A65 0.00153 A66 0.00271 A67 0.02116 A68 0.01001 A69 0.00246 A70 -0.00038 A71 -0.01124 A72 -0.02201 A73 0.01986 A74 0.00810 A75 -0.03408 A76 -0.06720 A77 0.00090 A78 0.07203 A79 0.01854 A80 0.01392 A81 -0.00810 A82 0.00762 A83 -0.02579 A84 -0.00692 A85 -0.00264 A86 -0.00011 A87 -0.04560 A88 0.01450 A89 0.02139 A90 0.00934 A91 -0.00335 A92 -0.01513 A93 0.05188 A94 0.04985 A95 -0.02106 A96 -0.06264 A97 -0.00164 A98 0.00331 A99 -0.00147 A100 -0.00563 A101 0.01790 A102 -0.00798 A103 -0.01159 A104 -0.00477 A105 0.01762 A106 0.00753 A107 0.00344 A108 0.01643 A109 -0.00869 A110 -0.01051 A111 -0.00466 A112 -0.00206 A113 -0.00159 A114 0.00022 A115 0.01240 A116 -0.00089 A117 0.03644 A118 -0.01697 A119 0.02008 A120 -0.04836 A121 -0.00164 A122 0.08229 A123 -0.05813 A124 -0.03354 A125 -0.01912 A126 0.00487 A127 0.01479 A128 0.01305 A129 -0.00445 A130 -0.01065 A131 0.01639 A132 -0.03143 A133 -0.00816 A134 0.01340 A135 -0.04193 A136 0.05146 A137 -0.00033 A138 0.04732 A139 0.02614 A140 0.00053 A141 0.03670 A142 -0.11650 D1 -0.02042 D2 0.03286 D3 0.02362 D4 -0.02944 D5 -0.02787 D6 0.04190 D7 0.05087 D8 0.03725 D9 -0.01751 D10 -0.03114 D11 -0.01907 D12 -0.00577 D13 0.02767 D14 0.04097 D15 0.02309 D16 0.03977 D17 -0.03560 D18 -0.01892 D19 -0.05089 D20 0.00519 D21 -0.00698 D22 -0.02318 D23 -0.01496 D24 0.00344 D25 -0.00155 D26 0.01686 D27 -0.00197 D28 -0.01790 D29 -0.04335 D30 0.01191 D31 -0.02654 D32 0.02872 D33 -0.00295 D34 0.01024 D35 -0.01176 D36 0.00144 D37 -0.01313 D38 -0.01334 D39 -0.01298 D40 -0.00433 D41 -0.00454 D42 -0.00418 D43 0.01157 D44 0.04080 D45 -0.00079 D46 0.02844 D47 -0.01827 D48 -0.03092 D49 0.00533 D50 -0.00731 D51 0.02703 D52 -0.00150 D53 0.00382 D54 -0.02470 D55 0.00997 D56 -0.00041 D57 0.02269 D58 0.01231 D59 0.00474 D60 0.00178 D61 0.00706 D62 -0.00880 D63 -0.01176 D64 -0.00648 D65 -0.02297 D66 0.02632 D67 -0.01277 D68 0.03652 D69 -0.01677 D70 0.00517 D71 -0.01965 D72 0.00103 D73 0.02297 D74 -0.00185 D75 0.00773 D76 0.02967 D77 0.00485 D78 0.00109 D79 -0.02152 D80 -0.01160 D81 -0.00874 D82 -0.03135 D83 -0.02142 D84 0.01282 D85 -0.00979 D86 0.00014 D87 0.05318 D88 0.03365 D89 0.02902 D90 -0.01675 D91 -0.04163 D92 -0.03757 D93 -0.03175 D94 -0.05663 D95 -0.05257 D96 -0.06530 D97 -0.09018 D98 -0.08613 D99 0.05713 D100 0.08514 D101 0.05058 D102 0.06680 D103 0.09481 D104 0.06025 D105 0.07927 D106 0.10728 D107 0.07271 D108 0.19986 D109 0.21934 D110 0.20919 D111 0.03624 D112 0.05846 D113 0.00653 D114 0.00915 D115 0.03137 D116 -0.02055 D117 0.05778 D118 0.08000 D119 0.02807 D120 0.01184 D121 0.02459 D122 -0.01560 D123 0.05452 D124 0.01724 D125 0.04113 D126 0.07056 D127 0.03329 D128 0.05718 D129 0.05125 D130 0.01398 D131 0.03787 D132 -0.05388 D133 -0.03105 D134 -0.04573 D135 -0.09303 D136 -0.08641 D137 -0.04279 D138 -0.08075 D139 -0.07413 D140 -0.03051 D141 -0.09017 D142 -0.08354 D143 -0.03993 D144 0.00116 D145 0.00517 D146 0.01855 D147 -0.11972 D148 -0.13826 D149 -0.10386 D150 -0.15412 D151 -0.17266 D152 -0.13826 D153 -0.12434 D154 -0.14289 D155 -0.10848 D156 -0.02676 D157 -0.00714 D158 -0.02627 D159 0.10875 D160 0.09124 D161 0.09555 D162 0.07805 D163 0.10526 D164 0.08776 D165 0.01959 D166 0.01268 D167 0.05285 D168 -0.08268 D169 -0.05341 D170 -0.04308 D171 -0.01381 D172 -0.07715 D173 -0.04788 D174 -0.02919 D175 -0.03259 D176 -0.02108 D177 0.09427 D178 0.11112 D179 0.07263 D180 0.11697 D181 0.13102 D182 0.13885 D183 -0.00520 D184 -0.01035 D185 -0.01092 D186 0.00863 D187 0.00855 D188 -0.00025 D189 -0.00640 D190 -0.01081 D191 -0.05413 D192 0.10835 D193 0.06771 D194 0.17228 D195 -0.09980 D196 -0.11715 D197 -0.11060 D198 -0.06926 D199 -0.07465 D200 -0.06810 D201 -0.17546 D202 -0.21689 D203 -0.16360 D204 -0.09517 D205 -0.10374 D206 -0.07478 D207 0.03630 D208 0.07174 D209 0.00445 Cosine: 0.632 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.17721 -1.17721 Cosine: 0.632 > 0.500 Length: 1.906 GDIIS step was calculated using 2 of the last 68 vectors. Iteration 1 RMS(Cart)= 0.09389535 RMS(Int)= 0.00193083 Iteration 2 RMS(Cart)= 0.00548861 RMS(Int)= 0.00014603 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00014598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05659 -0.00009 0.00015 -0.00002 0.00014 2.05673 R2 2.04015 -0.00002 0.00001 -0.00001 0.00000 2.04015 R3 2.05282 -0.00014 0.00018 -0.00006 0.00013 2.05295 R4 2.04744 -0.00014 0.00053 0.00001 0.00054 2.04798 R5 2.04971 0.00009 -0.00004 -0.00005 -0.00008 2.04962 R6 2.08500 -0.00003 -0.00025 -0.00004 -0.00029 2.08471 R7 2.09195 0.00010 -0.00009 0.00011 0.00002 2.09198 R8 2.07872 -0.00003 0.00010 -0.00013 -0.00002 2.07870 R9 2.07739 0.00025 -0.00052 -0.00000 -0.00052 2.07687 R10 2.06818 0.00006 -0.00020 -0.00015 -0.00036 2.06782 R11 2.07614 -0.00012 0.00047 -0.00002 0.00045 2.07658 R12 2.06945 -0.00006 -0.00010 -0.00006 -0.00016 2.06930 R13 2.07642 0.00017 0.00050 0.00012 0.00063 2.07704 R14 2.06730 0.00002 -0.00043 -0.00019 -0.00062 2.06668 R15 2.06838 0.00021 -0.00027 -0.00012 -0.00039 2.06798 R16 2.06548 0.00002 0.00056 0.00012 0.00068 2.06616 R17 2.06682 0.00004 -0.00019 0.00015 -0.00004 2.06678 R18 2.06489 -0.00001 -0.00002 -0.00000 -0.00002 2.06487 R19 2.06512 -0.00008 -0.00018 -0.00009 -0.00027 2.06485 R20 1.91052 -0.00016 0.00014 0.00001 0.00015 1.91067 R21 1.92351 0.00001 0.00017 0.00010 0.00027 1.92377 R22 1.91044 0.00003 -0.00049 -0.00029 -0.00078 1.90965 R23 1.90789 -0.00008 -0.00059 -0.00037 -0.00096 1.90693 R24 1.85196 0.00004 0.00001 -0.00023 -0.00022 1.85174 R25 1.84672 -0.00007 0.00025 0.00023 0.00047 1.84720 R26 1.86543 0.00039 -0.00091 -0.00028 -0.00119 1.86423 R27 2.53122 0.00001 -0.00010 0.00006 -0.00004 2.53118 R28 2.53293 -0.00029 -0.00011 -0.00017 -0.00029 2.53264 R29 2.46828 0.00029 -0.00015 -0.00009 -0.00024 2.46804 R30 2.61667 0.00084 0.00006 0.00030 0.00036 2.61702 R31 2.63438 0.00001 0.00015 -0.00004 0.00011 2.63449 R32 2.67126 0.00026 0.00034 0.00021 0.00056 2.67182 R33 2.62116 0.00030 0.00048 0.00023 0.00071 2.62187 R34 2.52394 0.00003 0.00012 -0.00006 0.00006 2.52400 R35 2.63194 -0.00008 0.00009 0.00016 0.00025 2.63219 R36 2.54940 0.00004 -0.00007 0.00003 -0.00003 2.54937 R37 2.55829 -0.00018 0.00038 0.00004 0.00042 2.55871 R38 2.52876 -0.00022 -0.00018 -0.00020 -0.00036 2.52840 R39 2.85727 -0.00025 0.00029 -0.00024 -0.00011 2.85715 R40 2.64840 0.00083 -0.00070 -0.00011 -0.00062 2.64778 R41 2.55577 -0.00025 -0.00003 -0.00008 -0.00011 2.55566 R42 2.59953 0.00028 0.00003 0.00016 0.00038 2.59991 R43 2.79835 0.00074 -0.00117 -0.00002 -0.00119 2.79716 R44 2.87237 0.00011 -0.00001 0.00008 -0.00012 2.87225 R45 2.61149 -0.00038 -0.00198 -0.00126 -0.00323 2.60825 R46 2.32662 -0.00031 0.00054 0.00018 0.00072 2.32734 R47 2.93720 0.00009 -0.00201 -0.00048 -0.00246 2.93474 R48 2.90914 0.00048 -0.00209 -0.00080 -0.00289 2.90625 R49 2.65388 0.00025 0.00071 0.00022 0.00093 2.65481 R50 2.92473 -0.00074 0.00204 0.00079 0.00287 2.92759 R51 2.90613 -0.00029 0.00007 0.00050 0.00060 2.90673 R52 2.65727 0.00056 -0.00059 -0.00008 -0.00066 2.65661 R53 2.89740 0.00051 0.00046 0.00012 0.00060 2.89799 R54 2.71373 -0.00087 0.00164 0.00041 0.00205 2.71579 R55 2.94713 0.00035 0.00082 0.00017 0.00097 2.94810 R56 2.66905 0.00053 -0.00155 -0.00026 -0.00181 2.66724 R57 2.88766 -0.00053 -0.00012 0.00005 -0.00007 2.88759 R58 2.71437 -0.00010 0.00161 0.00073 0.00232 2.71669 R59 2.86214 0.00023 -0.00135 -0.00042 -0.00176 2.86038 R60 2.69498 -0.00038 -0.00098 -0.00027 -0.00125 2.69373 R61 2.72134 0.00013 0.00102 0.00058 0.00160 2.72294 R62 2.70098 -0.00009 0.00077 0.00077 0.00152 2.70250 R63 2.72473 -0.00014 -0.00476 -0.00170 -0.00646 2.71827 R64 2.72036 -0.00042 0.00268 0.00131 0.00394 2.72430 R65 2.73696 -0.00097 -0.00102 -0.00070 -0.00172 2.73524 R66 2.75403 -0.00039 0.00106 0.00068 0.00174 2.75576 R67 3.02598 0.00052 -0.00025 0.00004 -0.00021 3.02577 R68 1.83724 -0.00008 0.00028 0.00002 0.00030 1.83754 R69 3.03525 0.00055 -0.00021 0.00002 -0.00019 3.03506 R70 1.83717 0.00003 -0.00002 -0.00003 -0.00006 1.83711 R71 3.01323 0.00064 -0.00075 -0.00004 -0.00078 3.01245 R72 1.83566 -0.00018 -0.00000 -0.00022 -0.00022 1.83544 R73 3.02774 0.00043 -0.00165 -0.00081 -0.00246 3.02528 R74 1.83536 0.00026 -0.00035 -0.00009 -0.00044 1.83492 R75 2.81236 -0.00039 -0.00009 -0.00016 -0.00025 2.81211 R76 2.79915 0.00050 0.00077 0.00056 0.00133 2.80049 R77 2.78866 0.00021 -0.00039 -0.00018 -0.00058 2.78808 R78 3.02168 0.00073 0.00043 0.00061 0.00104 3.02272 R79 3.03682 -0.00175 0.00375 0.00192 0.00567 3.04249 R80 3.00742 -0.00062 0.00033 0.00026 0.00058 3.00800 R81 3.05022 0.00161 -0.00788 -0.00399 -0.01187 3.03835 R82 3.12017 0.00014 0.00070 0.00077 0.00147 3.12164 A1 2.02081 -0.00002 0.00017 -0.00001 0.00017 2.02098 A2 2.01182 0.00008 0.00011 0.00000 0.00012 2.01194 A3 2.25045 -0.00005 -0.00028 0.00000 -0.00028 2.25017 A4 2.16636 0.00013 -0.00102 -0.00028 -0.00129 2.16506 A5 2.13504 -0.00003 0.00060 0.00037 0.00097 2.13602 A6 1.98178 -0.00010 0.00041 -0.00009 0.00032 1.98210 A7 2.03129 -0.00013 -0.00063 -0.00001 -0.00066 2.03063 A8 1.93194 -0.00010 -0.00029 -0.00040 -0.00069 1.93125 A9 2.31877 0.00023 0.00117 0.00055 0.00170 2.32047 A10 2.21616 -0.00000 0.00060 0.00015 0.00075 2.21691 A11 1.83723 0.00039 0.00035 0.00038 0.00073 1.83795 A12 2.22980 -0.00039 -0.00094 -0.00052 -0.00147 2.22832 A13 2.05941 -0.00002 0.00016 -0.00011 0.00005 2.05947 A14 2.14387 0.00043 0.00040 0.00045 0.00085 2.14472 A15 2.07988 -0.00042 -0.00057 -0.00035 -0.00091 2.07896 A16 2.06673 -0.00001 0.00047 0.00010 0.00056 2.06729 A17 2.06401 0.00018 0.00006 0.00027 0.00031 2.06432 A18 2.15241 -0.00017 -0.00048 -0.00036 -0.00084 2.15157 A19 2.13767 -0.00014 -0.00172 -0.00076 -0.00269 2.13498 A20 2.00499 0.00000 0.00159 0.00062 0.00200 2.00700 A21 2.13990 0.00014 0.00037 0.00024 0.00096 2.14086 A22 2.08136 0.00010 0.00004 0.00032 0.00017 2.08153 A23 2.03620 0.00003 0.00069 0.00003 0.00052 2.03672 A24 2.16559 -0.00014 -0.00068 -0.00033 -0.00066 2.16493 A25 2.02486 0.00016 0.00053 0.00051 0.00104 2.02589 A26 2.12346 0.00014 0.00041 -0.00000 0.00040 2.12386 A27 2.13477 -0.00030 -0.00095 -0.00048 -0.00143 2.13334 A28 2.01625 0.00002 -0.00013 -0.00002 -0.00016 2.01610 A29 2.16152 -0.00024 0.00056 0.00005 0.00061 2.16214 A30 2.10509 0.00022 -0.00044 0.00008 -0.00036 2.10473 A31 1.83001 0.00003 0.00052 0.00008 0.00057 1.83058 A32 1.92045 -0.00012 0.00061 -0.00007 0.00062 1.92107 A33 1.93088 -0.00002 0.00046 0.00006 0.00059 1.93146 A34 1.91224 0.00011 -0.00079 0.00016 -0.00055 1.91169 A35 1.94352 -0.00021 -0.00024 -0.00022 -0.00039 1.94313 A36 1.92470 0.00020 -0.00051 -0.00001 -0.00076 1.92395 A37 1.93262 0.00014 -0.00008 -0.00003 -0.00007 1.93255 A38 1.95299 -0.00008 0.00197 0.00038 0.00239 1.95539 A39 1.94502 -0.00002 0.00017 -0.00014 0.00000 1.94502 A40 1.77021 -0.00015 -0.00009 0.00077 0.00056 1.77077 A41 1.96437 0.00007 -0.00135 -0.00086 -0.00219 1.96218 A42 1.89173 0.00003 -0.00061 -0.00004 -0.00062 1.89111 A43 1.90212 0.00005 0.00056 0.00010 0.00069 1.90281 A44 1.90497 -0.00018 -0.00018 -0.00041 -0.00058 1.90439 A45 1.88227 0.00016 -0.00098 -0.00025 -0.00125 1.88102 A46 1.75609 0.00027 -0.00126 -0.00057 -0.00194 1.75415 A47 1.99824 -0.00027 -0.00105 -0.00077 -0.00178 1.99647 A48 2.01525 -0.00004 0.00290 0.00184 0.00481 2.02006 A49 1.92341 0.00002 0.00111 0.00015 0.00126 1.92468 A50 1.94171 -0.00004 0.00213 0.00049 0.00262 1.94433 A51 1.89062 0.00009 -0.00086 0.00009 -0.00079 1.88983 A52 1.79636 0.00007 0.00149 0.00082 0.00221 1.79857 A53 2.01993 -0.00012 -0.00314 -0.00134 -0.00443 2.01550 A54 1.89065 -0.00003 -0.00045 -0.00015 -0.00054 1.89011 A55 1.96298 0.00027 -0.00187 -0.00012 -0.00195 1.96103 A56 1.94259 0.00016 -0.00086 -0.00037 -0.00116 1.94143 A57 1.94624 -0.00019 0.00019 -0.00101 -0.00084 1.94539 A58 1.80084 -0.00027 0.00080 0.00022 0.00087 1.80170 A59 1.93179 -0.00040 0.00094 -0.00036 0.00062 1.93241 A60 1.87236 0.00044 0.00095 0.00183 0.00280 1.87516 A61 1.89957 0.00026 -0.00009 0.00052 0.00044 1.90002 A62 1.91638 0.00020 -0.00149 -0.00011 -0.00164 1.91474 A63 1.89831 -0.00030 -0.00238 -0.00084 -0.00319 1.89513 A64 1.98488 -0.00066 0.00305 0.00103 0.00415 1.98903 A65 1.87224 -0.00007 -0.00119 -0.00086 -0.00220 1.87004 A66 1.89038 0.00057 0.00189 0.00016 0.00210 1.89248 A67 1.88848 0.00043 -0.00153 -0.00027 -0.00180 1.88667 A68 1.90951 -0.00010 -0.00072 -0.00048 -0.00123 1.90829 A69 1.92726 -0.00023 0.00102 0.00016 0.00120 1.92846 A70 1.98951 -0.00089 0.00369 0.00173 0.00550 1.99502 A71 1.80647 -0.00001 -0.00295 -0.00059 -0.00367 1.80280 A72 1.94003 0.00081 0.00040 -0.00055 -0.00009 1.93993 A73 1.92511 -0.00033 0.00065 0.00001 0.00068 1.92579 A74 1.86574 -0.00047 -0.00095 -0.00043 -0.00141 1.86434 A75 1.92923 0.00026 -0.00219 -0.00165 -0.00380 1.92543 A76 2.01348 0.00114 -0.00205 -0.00039 -0.00240 2.01108 A77 1.82387 -0.00025 0.00186 0.00067 0.00239 1.82626 A78 1.90671 -0.00034 0.00265 0.00173 0.00445 1.91116 A79 1.87618 0.00024 -0.00129 0.00005 -0.00123 1.87495 A80 1.86811 0.00021 0.00125 0.00040 0.00162 1.86972 A81 1.92604 -0.00025 -0.00105 -0.00100 -0.00201 1.92402 A82 2.03716 -0.00068 0.00009 -0.00087 -0.00067 2.03648 A83 1.85558 0.00007 -0.00183 -0.00054 -0.00258 1.85300 A84 1.90017 0.00039 0.00268 0.00186 0.00462 1.90479 A85 1.90574 0.00008 -0.00105 -0.00051 -0.00156 1.90418 A86 1.93049 -0.00013 -0.00185 -0.00050 -0.00235 1.92814 A87 1.84376 0.00039 0.00189 0.00091 0.00278 1.84654 A88 1.95402 -0.00011 0.00380 0.00114 0.00495 1.95897 A89 1.90371 -0.00042 0.00065 0.00028 0.00094 1.90465 A90 1.92269 0.00021 -0.00353 -0.00133 -0.00486 1.91783 A91 1.91210 0.00004 -0.00002 -0.00022 -0.00024 1.91186 A92 1.92634 0.00090 0.00012 -0.00009 0.00003 1.92637 A93 1.85962 0.00002 0.00040 -0.00031 0.00009 1.85972 A94 1.92073 -0.00086 0.00027 0.00027 0.00053 1.92127 A95 1.91012 0.00014 -0.00027 0.00097 0.00070 1.91083 A96 1.93393 -0.00021 -0.00049 -0.00063 -0.00112 1.93281 A97 1.93659 0.00009 -0.00008 -0.00006 -0.00014 1.93646 A98 2.07111 0.00011 0.00041 0.00016 0.00056 2.07168 A99 1.82897 0.00005 -0.00010 0.00033 0.00023 1.82920 A100 1.84456 -0.00023 -0.00037 -0.00022 -0.00059 1.84397 A101 2.22939 0.00127 0.00265 0.00155 0.00419 2.23359 A102 2.17194 -0.00103 -0.00161 -0.00123 -0.00285 2.16909 A103 2.05754 -0.00018 -0.00014 -0.00022 -0.00128 2.05626 A104 2.11332 -0.00037 -0.00175 0.00028 -0.00322 2.11010 A105 2.11123 0.00055 0.00534 0.00142 0.00499 2.11621 A106 2.05457 -0.00003 -0.00118 -0.00029 -0.00147 2.05310 A107 2.02667 -0.00025 0.00094 0.00009 0.00102 2.02769 A108 2.07720 0.00032 0.00046 0.00060 0.00107 2.07827 A109 2.03586 -0.00002 0.00512 0.00277 0.00744 2.04330 A110 2.00869 0.00014 0.00354 0.00262 0.00576 2.01445 A111 2.11276 -0.00017 0.00520 0.00261 0.00741 2.12016 A112 1.94551 -0.00017 0.00099 0.00010 0.00109 1.94660 A113 1.95582 -0.00023 0.00080 0.00031 0.00111 1.95692 A114 1.99454 0.00004 -0.00139 -0.00108 -0.00247 1.99207 A115 1.91411 -0.00022 -0.00042 0.00019 -0.00024 1.91387 A116 1.94138 0.00030 0.00137 0.00105 0.00206 1.94344 A117 1.88627 -0.00006 -0.00504 -0.00092 -0.00631 1.87996 A118 1.86024 0.00007 0.00100 0.00017 0.00116 1.86141 A119 1.90299 0.00024 0.00092 0.00048 0.00141 1.90440 A120 1.92635 -0.00096 0.00188 0.00050 0.00238 1.92874 A121 2.13184 0.00016 -0.00457 -0.00230 -0.00688 2.12497 A122 2.11075 -0.00331 -0.00367 -0.00125 -0.00492 2.10583 A123 2.12005 -0.00323 -0.00213 -0.00081 -0.00294 2.11711 A124 2.22751 -0.00134 0.00720 0.00231 0.00951 2.23703 A125 1.80807 0.00001 0.00003 0.00006 0.00009 1.80816 A126 2.01183 0.00002 0.00009 0.00001 0.00010 2.01193 A127 1.78276 0.00005 0.00102 0.00051 0.00153 1.78429 A128 2.02320 -0.00009 0.00092 0.00048 0.00140 2.02460 A129 1.78064 -0.00006 -0.00002 -0.00024 -0.00026 1.78038 A130 2.02291 0.00008 -0.00188 -0.00078 -0.00266 2.02025 A131 1.98512 -0.00009 0.00206 0.00156 0.00361 1.98874 A132 1.86937 0.00029 -0.00317 -0.00056 -0.00374 1.86563 A133 1.77788 -0.00018 0.00134 0.00049 0.00183 1.77971 A134 2.02891 -0.00038 -0.00157 -0.00179 -0.00336 2.02555 A135 2.00050 -0.00022 -0.00205 -0.00133 -0.00337 1.99713 A136 1.77369 0.00068 0.00374 0.00192 0.00567 1.77936 A137 2.04537 -0.00014 0.00065 0.00043 0.00107 2.04644 A138 1.76738 0.00140 -0.00033 -0.00024 -0.00057 1.76681 A139 1.72353 0.00017 0.00042 0.00035 0.00077 1.72431 A140 2.07097 -0.00057 0.00113 0.00091 0.00204 2.07301 A141 1.99421 0.00042 -0.00079 -0.00046 -0.00126 1.99296 A142 1.81354 -0.00119 -0.00131 -0.00118 -0.00250 1.81104 D1 3.12804 -0.00005 0.00140 0.00080 0.00220 3.13024 D2 -0.02941 0.00008 0.00194 0.00083 0.00277 -0.02664 D3 -3.14043 0.00008 -0.00075 -0.00057 -0.00131 3.14145 D4 0.01696 -0.00004 -0.00128 -0.00060 -0.00188 0.01508 D5 -3.11555 0.00015 0.00020 -0.00041 -0.00021 -3.11576 D6 0.02260 0.00005 -0.00036 0.00021 -0.00015 0.02245 D7 3.11423 -0.00019 -0.00073 0.00043 -0.00029 3.11393 D8 0.25597 -0.00000 -0.00282 0.00039 -0.00243 0.25354 D9 -0.02399 -0.00009 -0.00017 -0.00017 -0.00035 -0.02434 D10 -2.88225 0.00010 -0.00226 -0.00022 -0.00249 -2.88473 D11 0.04223 0.00002 -0.00311 -0.00248 -0.00558 0.03664 D12 -3.09762 -0.00012 -0.00557 -0.00264 -0.00820 -3.10582 D13 3.13840 0.00008 0.00158 0.00022 0.00179 3.14018 D14 -0.00145 -0.00007 -0.00089 0.00006 -0.00083 -0.00229 D15 -0.05278 0.00003 0.00362 0.00254 0.00615 -0.04663 D16 3.09700 0.00012 0.00411 0.00329 0.00740 3.10440 D17 -3.13640 -0.00003 -0.00229 -0.00086 -0.00316 -3.13956 D18 0.01338 0.00006 -0.00180 -0.00011 -0.00192 0.01147 D19 -0.01260 0.00001 0.00078 -0.00016 0.00062 -0.01198 D20 3.07347 0.00006 0.00643 0.00310 0.00954 3.08302 D21 -0.00260 -0.00007 0.00042 0.00082 0.00123 -0.00137 D22 3.13686 0.00010 0.00343 0.00101 0.00443 3.14129 D23 0.01418 0.00009 0.00062 0.00006 0.00069 0.01487 D24 2.88436 0.00038 0.00350 0.00067 0.00417 2.88852 D25 -3.12565 -0.00005 -0.00187 -0.00010 -0.00196 -3.12761 D26 -0.25547 0.00024 0.00101 0.00051 0.00152 -0.25395 D27 0.02743 -0.00002 -0.00172 -0.00121 -0.00293 0.02450 D28 -3.12205 -0.00010 -0.00218 -0.00193 -0.00412 -3.12617 D29 -2.95422 -0.00020 0.00855 0.00236 0.01090 -2.94332 D30 -0.33962 -0.00013 0.00862 0.00304 0.01166 -0.32796 D31 0.19565 -0.00011 0.00904 0.00312 0.01216 0.20781 D32 2.81026 -0.00004 0.00911 0.00380 0.01291 2.82317 D33 0.01564 0.00007 -0.00286 -0.00058 -0.00349 0.01216 D34 3.11731 0.00007 0.00434 0.00246 0.00679 3.12410 D35 -3.11716 0.00011 -0.00868 -0.00191 -0.01069 -3.12784 D36 -0.01549 0.00012 -0.00149 0.00114 -0.00041 -0.01590 D37 -0.93433 0.00004 0.00582 0.00424 0.01001 -0.92432 D38 1.06895 0.00007 0.00634 0.00439 0.01073 1.07967 D39 -3.06910 0.00001 0.00517 0.00421 0.00937 -3.05973 D40 2.19848 -0.00001 0.01164 0.00556 0.01720 2.21569 D41 -2.08143 0.00002 0.01216 0.00571 0.01792 -2.06351 D42 0.06371 -0.00004 0.01099 0.00554 0.01656 0.08027 D43 3.05995 -0.00008 -0.00601 -0.00592 -0.01181 3.04814 D44 -0.13156 0.00008 0.04790 0.02783 0.07545 -0.05611 D45 -0.04452 -0.00008 -0.01262 -0.00872 -0.02129 -0.06581 D46 3.04716 0.00007 0.04129 0.02503 0.06597 3.11312 D47 0.01203 -0.00008 -0.00043 -0.00164 -0.00213 0.00989 D48 3.13879 0.00003 -0.00146 -0.00004 -0.00159 3.13720 D49 -3.12047 -0.00001 -0.00492 -0.00361 -0.00855 -3.12902 D50 0.00630 0.00010 -0.00595 -0.00201 -0.00800 -0.00171 D51 -3.08360 0.00003 0.01207 0.00725 0.01935 -3.06425 D52 0.10784 -0.00010 -0.04136 -0.02642 -0.06797 0.03987 D53 0.04911 -0.00004 0.01645 0.00918 0.02562 0.07473 D54 -3.04263 -0.00017 -0.03699 -0.02449 -0.06171 -3.10434 D55 -3.12045 -0.00008 0.00226 0.00292 0.00517 -3.11528 D56 0.04820 -0.00006 0.00241 -0.00183 0.00055 0.04875 D57 0.03608 -0.00020 0.00328 0.00131 0.00460 0.04068 D58 -3.07846 -0.00018 0.00343 -0.00345 -0.00001 -3.07847 D59 -2.18751 -0.00005 -0.00816 -0.00509 -0.01320 -2.20071 D60 2.06785 0.00005 -0.00894 -0.00508 -0.01403 2.05382 D61 -0.05889 -0.00008 -0.00742 -0.00513 -0.01254 -0.07143 D62 0.93831 0.00007 -0.00924 -0.00337 -0.01260 0.92571 D63 -1.08951 0.00017 -0.01002 -0.00337 -0.01343 -1.10294 D64 3.06693 0.00004 -0.00850 -0.00342 -0.01194 3.05499 D65 2.97320 -0.00011 0.01129 0.00356 0.01494 2.98814 D66 0.36723 -0.00002 -0.01658 -0.01290 -0.02957 0.33766 D67 -0.19450 -0.00014 0.01117 0.00815 0.01941 -0.17510 D68 -2.80047 -0.00005 -0.01670 -0.00831 -0.02510 -2.82557 D69 -0.58534 -0.00002 -0.00124 0.00088 -0.00036 -0.58570 D70 -2.65761 -0.00002 -0.00503 -0.00021 -0.00522 -2.66282 D71 1.56694 0.00003 -0.00386 0.00011 -0.00374 1.56321 D72 1.48992 -0.00013 0.00095 0.00172 0.00268 1.49259 D73 -0.58235 -0.00013 -0.00284 0.00063 -0.00217 -0.58452 D74 -2.64098 -0.00008 -0.00167 0.00095 -0.00070 -2.64168 D75 -2.77533 -0.00015 -0.00038 0.00174 0.00135 -2.77398 D76 1.43559 -0.00015 -0.00417 0.00065 -0.00350 1.43209 D77 -0.62304 -0.00010 -0.00300 0.00097 -0.00203 -0.62507 D78 -1.79173 -0.00014 0.01284 0.00356 0.01638 -1.77535 D79 0.35057 -0.00014 0.01295 0.00451 0.01746 0.36803 D80 2.44039 0.00012 0.01636 0.00475 0.02111 2.46149 D81 2.43085 -0.00018 0.01211 0.00299 0.01508 2.44593 D82 -1.71004 -0.00019 0.01222 0.00394 0.01616 -1.69388 D83 0.37978 0.00008 0.01563 0.00419 0.01981 0.39959 D84 0.36000 -0.00019 0.01394 0.00361 0.01753 0.37753 D85 2.50229 -0.00020 0.01404 0.00456 0.01861 2.52091 D86 -1.69108 0.00006 0.01745 0.00480 0.02226 -1.66881 D87 -0.83620 -0.00016 0.00376 0.00228 0.00604 -0.83015 D88 1.34703 0.00006 0.00275 0.00147 0.00427 1.35130 D89 -2.99272 -0.00007 0.00158 0.00192 0.00345 -2.98927 D90 0.61023 0.00014 -0.00908 -0.00036 -0.00944 0.60078 D91 -1.48490 -0.00003 -0.00760 0.00002 -0.00760 -1.49250 D92 2.80012 -0.00023 -0.00951 -0.00206 -0.01155 2.78857 D93 2.61158 0.00008 -0.00966 -0.00104 -0.01075 2.60083 D94 0.51645 -0.00009 -0.00818 -0.00067 -0.00891 0.50755 D95 -1.48172 -0.00028 -0.01009 -0.00274 -0.01286 -1.49457 D96 -1.49906 0.00007 -0.00753 0.00041 -0.00714 -1.50620 D97 2.68900 -0.00009 -0.00605 0.00078 -0.00530 2.68371 D98 0.69084 -0.00029 -0.00796 -0.00129 -0.00925 0.68159 D99 -2.97753 -0.00005 -0.00910 -0.00262 -0.01175 -2.98928 D100 -0.84909 -0.00046 -0.00869 -0.00228 -0.01098 -0.86007 D101 1.26052 0.00004 -0.00813 -0.00239 -0.01053 1.25000 D102 1.30645 -0.00017 -0.00908 -0.00231 -0.01140 1.29505 D103 -2.84829 -0.00058 -0.00866 -0.00197 -0.01063 -2.85892 D104 -0.73868 -0.00009 -0.00811 -0.00209 -0.01018 -0.74885 D105 -0.85441 -0.00000 -0.00849 -0.00196 -0.01046 -0.86488 D106 1.27402 -0.00041 -0.00808 -0.00162 -0.00969 1.26433 D107 -2.89954 0.00008 -0.00752 -0.00174 -0.00924 -2.90879 D108 2.39472 -0.00024 0.00264 -0.00531 -0.00268 2.39205 D109 -1.76825 -0.00023 0.00196 -0.00587 -0.00387 -1.77213 D110 0.25945 -0.00011 0.00165 -0.00585 -0.00424 0.25521 D111 2.74352 0.00010 -0.01335 -0.00514 -0.01847 2.72505 D112 0.62778 0.00016 -0.01113 -0.00430 -0.01542 0.61236 D113 -1.46592 0.00010 -0.01455 -0.00669 -0.02126 -1.48718 D114 -1.48023 0.00015 -0.01023 -0.00427 -0.01451 -1.49474 D115 2.68722 0.00020 -0.00801 -0.00343 -0.01146 2.67576 D116 0.59352 0.00014 -0.01143 -0.00583 -0.01729 0.57622 D117 0.66729 0.00003 -0.01328 -0.00545 -0.01872 0.64857 D118 -1.44845 0.00009 -0.01106 -0.00461 -0.01567 -1.46412 D119 2.74104 0.00003 -0.01448 -0.00700 -0.02151 2.71953 D120 1.21048 -0.00014 -0.00933 -0.00578 -0.01511 1.19537 D121 -0.95892 -0.00015 -0.00782 -0.00508 -0.01293 -0.97185 D122 -2.96448 -0.00015 -0.00753 -0.00523 -0.01273 -2.97721 D123 1.97395 0.00000 0.02631 0.00464 0.03099 2.00494 D124 -0.12342 -0.00001 0.02562 0.00465 0.03028 -0.09315 D125 -2.24657 -0.00012 0.02350 0.00323 0.02672 -2.21985 D126 -2.20018 0.00024 0.02414 0.00444 0.02861 -2.17157 D127 1.98564 0.00023 0.02345 0.00445 0.02790 2.01353 D128 -0.13751 0.00012 0.02133 0.00303 0.02434 -0.11317 D129 -0.15954 -0.00015 0.02598 0.00491 0.03090 -0.12863 D130 -2.25691 -0.00016 0.02528 0.00492 0.03019 -2.22672 D131 1.90313 -0.00028 0.02317 0.00350 0.02664 1.92977 D132 1.47910 -0.00014 0.01512 0.00193 0.01704 1.49615 D133 -0.72018 -0.00004 0.01671 0.00312 0.01976 -0.70042 D134 -2.67287 0.00023 0.01481 0.00206 0.01694 -2.65593 D135 0.89307 -0.00011 0.00099 -0.00296 -0.00197 0.89110 D136 3.02277 -0.00018 0.00097 -0.00317 -0.00220 3.02057 D137 -1.13878 -0.00064 0.00192 -0.00297 -0.00106 -1.13984 D138 -1.23997 -0.00013 0.00007 -0.00427 -0.00424 -1.24421 D139 0.88973 -0.00020 0.00006 -0.00448 -0.00447 0.88526 D140 3.01136 -0.00066 0.00101 -0.00428 -0.00333 3.00803 D141 2.96371 -0.00002 -0.00162 -0.00395 -0.00552 2.95819 D142 -1.18977 -0.00008 -0.00164 -0.00416 -0.00575 -1.19552 D143 0.93185 -0.00055 -0.00069 -0.00396 -0.00461 0.92725 D144 -2.06519 -0.00006 -0.02229 -0.00791 -0.03020 -2.09539 D145 -0.01329 0.00004 -0.02431 -0.00821 -0.03255 -0.04584 D146 2.13594 -0.00046 -0.02023 -0.00738 -0.02763 2.10832 D147 -2.71099 -0.00019 0.00044 -0.00257 -0.00214 -2.71313 D148 1.45969 -0.00026 0.00022 -0.00241 -0.00220 1.45749 D149 -0.65529 0.00027 0.00070 -0.00340 -0.00270 -0.65799 D150 1.45539 -0.00006 0.00043 -0.00306 -0.00267 1.45273 D151 -0.65711 -0.00013 0.00020 -0.00289 -0.00273 -0.65984 D152 -2.77209 0.00040 0.00069 -0.00388 -0.00323 -2.77532 D153 -0.57799 -0.00002 0.00150 -0.00306 -0.00153 -0.57952 D154 -2.69050 -0.00009 0.00127 -0.00290 -0.00159 -2.69208 D155 1.47770 0.00044 0.00176 -0.00389 -0.00209 1.47562 D156 -1.32975 -0.00040 0.02547 0.00480 0.03027 -1.29948 D157 0.68799 -0.00001 0.02260 0.00425 0.02678 0.71478 D158 2.83076 -0.00066 0.02543 0.00567 0.03107 2.86183 D159 -2.96687 -0.00027 0.01669 0.00645 0.02313 -2.94373 D160 0.50719 -0.00027 0.01386 0.00613 0.01999 0.52717 D161 -0.81932 -0.00029 0.01543 0.00587 0.02134 -0.79797 D162 2.65474 -0.00029 0.01260 0.00555 0.01820 2.67293 D163 1.22835 -0.00012 0.01838 0.00771 0.02604 1.25440 D164 -1.58078 -0.00012 0.01556 0.00739 0.02290 -1.55788 D165 1.70173 -0.00048 0.02335 0.00836 0.03170 1.73343 D166 -0.36922 -0.00008 0.02262 0.00879 0.03144 -0.33778 D167 -2.53312 -0.00111 0.02251 0.00791 0.03042 -2.50270 D168 3.12910 -0.00011 0.03753 0.01642 0.05393 -3.10016 D169 -0.06394 0.00003 0.09279 0.05116 0.14401 0.08007 D170 -1.05242 -0.00008 0.03688 0.01623 0.05313 -0.99929 D171 2.03772 0.00006 0.09213 0.05097 0.14321 2.18093 D172 1.04716 -0.00015 0.03663 0.01637 0.05288 1.10005 D173 -2.14588 -0.00001 0.09188 0.05111 0.14296 -2.00292 D174 1.68806 0.00011 -0.03045 -0.00529 -0.03572 1.65234 D175 -0.34138 -0.00010 -0.02736 -0.00454 -0.03182 -0.37320 D176 -2.54968 0.00045 -0.02795 -0.00427 -0.03219 -2.58187 D177 2.55930 -0.00048 -0.00804 -0.00304 -0.01108 2.54822 D178 0.51278 -0.00057 -0.00814 -0.00307 -0.01122 0.50156 D179 -1.63851 -0.00029 -0.01102 -0.00381 -0.01484 -1.65335 D180 -2.07419 -0.00116 0.01234 0.00208 0.01442 -2.05977 D181 -0.00823 -0.00103 0.01240 0.00216 0.01456 0.00633 D182 2.11300 -0.00214 0.01224 0.00273 0.01496 2.12797 D183 2.76498 -0.00006 0.00290 -0.00058 0.00231 2.76729 D184 0.53627 0.00004 0.00163 -0.00126 0.00037 0.53664 D185 -1.67271 -0.00011 0.00320 -0.00066 0.00254 -1.67017 D186 -1.56929 -0.00000 0.00650 0.00351 0.01000 -1.55929 D187 0.65232 -0.00004 0.00725 0.00390 0.01115 0.66347 D188 2.86679 -0.00004 0.00541 0.00302 0.00842 2.87522 D189 2.64531 -0.00079 -0.09463 -0.06633 -0.16096 2.48435 D190 0.37891 -0.00046 -0.09148 -0.06466 -0.15614 0.22277 D191 -1.47578 -0.00123 -0.09510 -0.06677 -0.16186 -1.63764 D192 -0.08884 -0.00011 0.00396 -0.00100 0.00296 -0.08588 D193 -2.36994 -0.00044 0.00228 -0.00230 -0.00002 -2.36997 D194 2.06008 0.00045 0.00361 -0.00110 0.00251 2.06259 D195 -3.01489 -0.00022 0.02759 0.01252 0.04010 -2.97479 D196 -1.14814 -0.00022 0.02791 0.01266 0.04057 -1.10757 D197 1.06652 -0.00033 0.02788 0.01260 0.04047 1.10700 D198 1.88359 -0.00053 -0.01283 -0.01405 -0.02687 1.85672 D199 -0.35772 -0.00037 -0.01163 -0.01428 -0.02591 -0.38364 D200 -2.54194 -0.00037 -0.01090 -0.01296 -0.02386 -2.56580 D201 2.76162 -0.00030 0.00874 0.00952 0.01826 2.77988 D202 0.49655 -0.00094 0.00735 0.00851 0.01586 0.51241 D203 -1.74008 -0.00002 0.00876 0.00951 0.01827 -1.72181 D204 -2.56782 -0.00033 -0.01217 -0.00384 -0.01601 -2.58383 D205 -0.41613 -0.00068 -0.00984 -0.00233 -0.01217 -0.42830 D206 1.78690 -0.00079 -0.01032 -0.00397 -0.01429 1.77261 D207 -3.02699 -0.00107 -0.00054 0.00137 0.00083 -3.02616 D208 -0.84176 -0.00092 0.00011 0.00189 0.00200 -0.83976 D209 1.44127 -0.00233 -0.00004 0.00179 0.00176 1.44302 Item Value Threshold Converged? Maximum Force 0.003312 0.002500 NO RMS Force 0.000446 0.001667 YES Maximum Displacement 0.715700 0.010000 NO RMS Displacement 0.093412 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098320 -4.260899 -4.102548 2 1 0 -1.869134 -0.710408 1.265447 3 1 0 7.388683 0.063792 3.611569 4 1 0 5.166046 0.477220 2.706180 5 1 0 6.138156 -1.302620 -0.961903 6 1 0 9.132640 -0.431176 1.796888 7 1 0 8.494742 -1.954316 2.382595 8 1 0 -5.675638 1.394817 0.897981 9 1 0 2.769478 0.801627 2.689003 10 1 0 -4.042029 -0.306836 1.318840 11 1 0 3.408220 -1.436644 2.088822 12 1 0 -4.948783 1.842856 -1.771285 13 1 0 1.934153 1.129447 -0.230688 14 1 0 -4.473847 -1.482660 -1.470626 15 1 0 4.088095 -0.673474 -0.598046 16 1 0 -4.175076 3.389160 -0.041549 17 1 0 -3.122465 2.153193 0.692369 18 1 0 3.170738 3.297522 1.479957 19 1 0 1.422205 2.958911 1.600694 20 1 0 1.889042 -4.278341 -2.117324 21 1 0 1.812719 -3.223312 -0.740894 22 1 0 10.403720 -2.840308 -0.819056 23 1 0 10.084477 -2.383673 0.811060 24 1 0 -7.288498 0.191266 -0.072243 25 1 0 0.369212 0.576756 1.346994 26 1 0 1.260272 -1.596773 0.754188 27 6 0 -1.736104 -3.795205 -3.187952 28 6 0 -1.698555 -1.376620 0.433218 29 6 0 -0.785375 -2.720963 -0.950846 30 6 0 -2.068699 -2.489482 -1.443845 31 6 0 0.048638 -3.549375 -1.736446 32 6 0 7.143199 -0.296216 2.616412 33 6 0 5.914760 -0.064121 2.139721 34 6 0 6.449839 -1.062669 0.048870 35 6 0 7.712786 -1.350965 0.437234 36 6 0 8.582051 -1.973730 -0.586251 37 6 0 8.209377 -1.033575 1.838252 38 6 0 -5.448094 0.761985 0.027494 39 6 0 2.273822 0.439258 1.777473 40 6 0 -4.690580 -0.521524 0.464053 41 6 0 3.014594 -0.822102 1.267278 42 6 0 -4.421356 1.418545 -0.910553 43 6 0 2.560024 1.417685 0.625628 44 6 0 -3.872857 -0.881816 -0.782263 45 6 0 4.169119 -0.231750 0.399887 46 6 0 -3.572453 2.499258 -0.242463 47 6 0 2.306579 2.870851 0.965040 48 7 0 -2.606358 -2.996511 -2.556406 49 7 0 -0.471008 -4.089868 -2.857973 50 7 0 -0.580951 -2.020962 0.229486 51 7 0 -2.662840 -1.622369 -0.529915 52 7 0 5.510528 -0.470446 0.861165 53 7 0 1.331686 -3.826951 -1.404661 54 7 0 9.858157 -2.292722 -0.168123 55 8 0 -7.103260 -3.074147 2.088875 56 8 0 -5.816768 -1.237181 3.239144 57 8 0 -0.909472 1.311356 -2.327867 58 8 0 1.267861 5.554189 -1.580734 59 8 0 8.231860 -2.185306 -1.747877 60 8 0 -7.774978 -0.597278 1.612681 61 8 0 -0.695423 1.634093 0.222649 62 8 0 0.040309 5.005831 0.676536 63 8 0 -3.546788 0.377237 -1.376955 64 8 0 3.937090 1.189678 0.336423 65 8 0 -6.605494 0.474727 -0.715173 66 8 0 0.916597 0.232742 2.080151 67 8 0 2.184604 -1.576140 0.410119 68 8 0 -5.520897 -1.645585 0.799324 69 8 0 -2.523896 2.928500 -1.143201 70 8 0 2.114637 3.658459 -0.247161 71 8 0 -0.116081 3.510992 -1.478397 72 15 0 -6.666360 -1.544023 1.911159 73 15 0 -1.055335 2.273237 -1.065041 74 15 0 0.778299 4.488076 -0.491401 75 1 0 -7.879333 -3.289300 1.543939 76 1 0 -6.376410 -0.913514 3.965182 77 1 0 -1.601188 1.429779 -2.999338 78 1 0 0.931068 6.435170 -1.349915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0822639 0.0296645 0.0253813 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7628.6868997575 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64265384 A.U. after 12 cycles Convg = 0.6503D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003962392 RMS 0.000619865 Step number 69 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 4.64D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.20235 0.00001 0.00244 0.00301 0.00321 Eigenvalues --- 0.00484 0.00671 0.00740 0.00806 0.01017 Eigenvalues --- 0.01282 0.01318 0.01363 0.01603 0.01757 Eigenvalues --- 0.01854 0.01981 0.02072 0.02126 0.02224 Eigenvalues --- 0.02234 0.02303 0.02323 0.02357 0.02466 Eigenvalues --- 0.02498 0.02557 0.02627 0.02632 0.02697 Eigenvalues --- 0.02783 0.02904 0.03000 0.03116 0.03196 Eigenvalues --- 0.03236 0.03517 0.03589 0.03737 0.03953 Eigenvalues --- 0.04070 0.04154 0.04384 0.04476 0.04703 Eigenvalues --- 0.04839 0.04969 0.05021 0.05067 0.05109 Eigenvalues --- 0.05172 0.05195 0.05395 0.05450 0.05489 Eigenvalues --- 0.05640 0.05659 0.05721 0.05740 0.05817 Eigenvalues --- 0.06040 0.06114 0.06303 0.06308 0.06530 Eigenvalues --- 0.06819 0.07020 0.07121 0.07593 0.08002 Eigenvalues --- 0.08096 0.08271 0.08535 0.08561 0.08890 Eigenvalues --- 0.10009 0.10214 0.10799 0.11169 0.11464 Eigenvalues --- 0.11981 0.12070 0.12769 0.13737 0.14187 Eigenvalues --- 0.14367 0.14528 0.14573 0.14827 0.15301 Eigenvalues --- 0.15400 0.15648 0.15715 0.15913 0.15973 Eigenvalues --- 0.15994 0.15999 0.16001 0.16012 0.16019 Eigenvalues --- 0.16046 0.16103 0.16208 0.16255 0.16379 Eigenvalues --- 0.16758 0.16866 0.17240 0.17558 0.18458 Eigenvalues --- 0.18839 0.19428 0.19700 0.19873 0.20008 Eigenvalues --- 0.20569 0.20804 0.21314 0.21489 0.21955 Eigenvalues --- 0.22035 0.22284 0.22589 0.23062 0.23410 Eigenvalues --- 0.23536 0.23648 0.23867 0.24047 0.24746 Eigenvalues --- 0.24939 0.24996 0.25066 0.25234 0.25299 Eigenvalues --- 0.25395 0.25768 0.26115 0.26381 0.26940 Eigenvalues --- 0.27708 0.27989 0.28316 0.28808 0.29635 Eigenvalues --- 0.29886 0.30587 0.32618 0.33839 0.33934 Eigenvalues --- 0.34092 0.34122 0.34206 0.34248 0.34278 Eigenvalues --- 0.34330 0.34353 0.34381 0.34435 0.34526 Eigenvalues --- 0.34590 0.34683 0.34805 0.36433 0.37005 Eigenvalues --- 0.37496 0.38570 0.39111 0.39447 0.39979 Eigenvalues --- 0.40947 0.41700 0.42784 0.43213 0.43342 Eigenvalues --- 0.44135 0.44415 0.45237 0.48075 0.48422 Eigenvalues --- 0.48639 0.49084 0.49825 0.50268 0.50686 Eigenvalues --- 0.50866 0.51272 0.51701 0.52214 0.52706 Eigenvalues --- 0.53124 0.53387 0.54175 0.55424 0.55859 Eigenvalues --- 0.56213 0.56672 0.57204 0.58444 0.58870 Eigenvalues --- 0.60820 0.61132 0.61390 0.61825 0.63101 Eigenvalues --- 0.63905 0.67254 0.71362 0.76179 0.76800 Eigenvalues --- 0.76865 0.77265 0.78480 0.89982 0.92502 Eigenvalues --- 0.93411 0.94443 0.96270 0.99150 0.99331 Eigenvalues --- 0.99721 1.00031 1.00713 1.00879 1.54934 Eigenvalues --- 2.51090 6.10359 18.208361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.202346 Eigenvector: 1 R1 -0.00619 R2 -0.00036 R3 -0.00859 R4 -0.00866 R5 -0.00219 R6 0.00316 R7 -0.00076 R8 0.00686 R9 -0.01000 R10 0.00180 R11 0.00586 R12 -0.00200 R13 0.00529 R14 0.00267 R15 0.00055 R16 0.00146 R17 0.00089 R18 -0.00202 R19 0.00111 R20 -0.00451 R21 -0.00632 R22 -0.00678 R23 -0.00742 R24 0.00168 R25 -0.00712 R26 -0.01432 R27 0.00102 R28 0.00268 R29 0.00153 R30 0.00676 R31 -0.00014 R32 -0.00825 R33 -0.00926 R34 0.00297 R35 -0.01094 R36 0.00050 R37 0.00245 R38 0.00214 R39 -0.00016 R40 -0.00140 R41 -0.00504 R42 -0.00539 R43 -0.00035 R44 0.00223 R45 -0.00614 R46 0.00141 R47 0.01201 R48 -0.00274 R49 -0.00485 R50 -0.02205 R51 0.00480 R52 -0.04189 R53 0.01924 R54 -0.01575 R55 0.00580 R56 0.01911 R57 -0.02683 R58 -0.00194 R59 -0.02132 R60 -0.01552 R61 -0.00064 R62 -0.00155 R63 -0.02334 R64 0.00838 R65 -0.02445 R66 0.01410 R67 -0.00082 R68 -0.00463 R69 -0.00293 R70 -0.00798 R71 0.01008 R72 -0.00468 R73 -0.00004 R74 -0.00647 R75 -0.00405 R76 -0.00751 R77 -0.00171 R78 0.01617 R79 -0.01047 R80 -0.01012 R81 0.03569 R82 0.02172 A1 -0.00145 A2 -0.00056 A3 0.00137 A4 -0.00344 A5 0.01092 A6 -0.00770 A7 0.00854 A8 0.00529 A9 -0.01584 A10 -0.00865 A11 -0.00420 A12 0.01284 A13 -0.00081 A14 -0.01320 A15 0.01415 A16 0.00337 A17 0.00388 A18 -0.00726 A19 0.00034 A20 0.00482 A21 -0.00546 A22 0.01869 A23 -0.01380 A24 -0.00483 A25 0.00769 A26 -0.00455 A27 -0.00299 A28 0.00616 A29 -0.00731 A30 0.00097 A31 0.00187 A32 -0.00552 A33 -0.00212 A34 0.00198 A35 -0.00592 A36 0.00917 A37 -0.00372 A38 -0.01354 A39 0.00640 A40 0.00087 A41 0.02380 A42 -0.01486 A43 0.01004 A44 0.01572 A45 -0.04519 A46 -0.01362 A47 0.00262 A48 0.03433 A49 0.02548 A50 0.01810 A51 0.00604 A52 -0.01815 A53 -0.03534 A54 0.00407 A55 0.00228 A56 -0.01039 A57 0.00014 A58 -0.02375 A59 0.02537 A60 0.00495 A61 0.00210 A62 0.01952 A63 -0.01105 A64 -0.00722 A65 -0.00052 A66 -0.00388 A67 -0.02341 A68 -0.00953 A69 -0.00178 A70 0.00124 A71 0.01224 A72 0.02121 A73 -0.01919 A74 -0.00817 A75 0.03328 A76 0.06463 A77 0.00085 A78 -0.07113 A79 -0.01966 A80 -0.01509 A81 0.00995 A82 -0.00488 A83 0.02554 A84 0.00499 A85 0.00213 A86 0.00040 A87 0.04503 A88 -0.01373 A89 -0.02118 A90 -0.00947 A91 0.00299 A92 0.01411 A93 -0.05192 A94 -0.04941 A95 0.01989 A96 0.06473 A97 0.00160 A98 -0.00342 A99 0.00128 A100 0.00603 A101 -0.01937 A102 0.00893 A103 0.01261 A104 0.00513 A105 -0.01684 A106 -0.00824 A107 -0.00236 A108 -0.01696 A109 0.00840 A110 0.00947 A111 0.00520 A112 0.00321 A113 0.00289 A114 0.00204 A115 -0.01125 A116 -0.00160 A117 -0.03757 A118 0.01685 A119 -0.02064 A120 0.05213 A121 0.00038 A122 -0.08270 A123 0.05870 A124 0.03969 A125 0.01921 A126 -0.00514 A127 -0.01513 A128 -0.01269 A129 0.00483 A130 0.01042 A131 -0.01690 A132 0.03147 A133 0.00825 A134 -0.01430 A135 0.04128 A136 -0.04941 A137 0.00102 A138 -0.04767 A139 -0.02570 A140 -0.00018 A141 -0.03684 A142 0.11563 D1 0.02109 D2 -0.03320 D3 -0.02438 D4 0.02968 D5 0.02727 D6 -0.04266 D7 -0.05035 D8 -0.03631 D9 0.01829 D10 0.03234 D11 0.01873 D12 0.00559 D13 -0.02779 D14 -0.04093 D15 -0.02289 D16 -0.03996 D17 0.03581 D18 0.01874 D19 0.05131 D20 -0.00479 D21 0.00735 D22 0.02337 D23 0.01452 D24 -0.00466 D25 0.00125 D26 -0.01792 D27 0.00186 D28 0.01811 D29 0.04550 D30 -0.01047 D31 0.02833 D32 -0.02764 D33 0.00241 D34 -0.01035 D35 0.01083 D36 -0.00193 D37 0.01298 D38 0.01326 D39 0.01321 D40 0.00457 D41 0.00485 D42 0.00481 D43 -0.01184 D44 -0.03885 D45 0.00012 D46 -0.02689 D47 0.01904 D48 0.03064 D49 -0.00546 D50 0.00613 D51 -0.02622 D52 0.00138 D53 -0.00224 D54 0.02536 D55 -0.00851 D56 0.00092 D57 -0.02016 D58 -0.01074 D59 -0.00469 D60 -0.00206 D61 -0.00688 D62 0.00771 D63 0.01034 D64 0.00552 D65 0.02474 D66 -0.02776 D67 0.01553 D68 -0.03697 D69 0.01707 D70 -0.00599 D71 0.01921 D72 0.00023 D73 -0.02283 D74 0.00237 D75 -0.00651 D76 -0.02957 D77 -0.00437 D78 -0.00024 D79 0.02162 D80 0.01198 D81 0.00965 D82 0.03151 D83 0.02187 D84 -0.01157 D85 0.01029 D86 0.00064 D87 -0.05162 D88 -0.03330 D89 -0.02846 D90 0.01576 D91 0.04150 D92 0.03726 D93 0.03063 D94 0.05637 D95 0.05214 D96 0.06479 D97 0.09052 D98 0.08629 D99 -0.05672 D100 -0.08538 D101 -0.05054 D102 -0.06729 D103 -0.09595 D104 -0.06111 D105 -0.07967 D106 -0.10832 D107 -0.07349 D108 -0.19856 D109 -0.21689 D110 -0.20761 D111 -0.03788 D112 -0.05858 D113 -0.00779 D114 -0.00973 D115 -0.03044 D116 0.02035 D117 -0.05863 D118 -0.07934 D119 -0.02855 D120 -0.01211 D121 -0.02509 D122 0.01559 D123 -0.05427 D124 -0.01648 D125 -0.03947 D126 -0.07085 D127 -0.03306 D128 -0.05605 D129 -0.05129 D130 -0.01350 D131 -0.03649 D132 0.05469 D133 0.03235 D134 0.04517 D135 0.09377 D136 0.08723 D137 0.04429 D138 0.08143 D139 0.07489 D140 0.03195 D141 0.08933 D142 0.08279 D143 0.03985 D144 -0.00235 D145 -0.00593 D146 -0.01725 D147 0.11892 D148 0.13829 D149 0.10363 D150 0.15542 D151 0.17479 D152 0.14014 D153 0.12418 D154 0.14355 D155 0.10890 D156 0.02975 D157 0.00839 D158 0.02871 D159 -0.10808 D160 -0.08996 D161 -0.09602 D162 -0.07789 D163 -0.10416 D164 -0.08604 D165 -0.01748 D166 -0.01200 D167 -0.05044 D168 0.08368 D169 0.05509 D170 0.04352 D171 0.01494 D172 0.07770 D173 0.04911 D174 0.02752 D175 0.03159 D176 0.01796 D177 -0.09239 D178 -0.10849 D179 -0.07110 D180 -0.11398 D181 -0.12912 D182 -0.13580 D183 0.00602 D184 0.01082 D185 0.01209 D186 -0.00831 D187 -0.00826 D188 0.00078 D189 0.01673 D190 0.02262 D191 0.06357 D192 -0.10793 D193 -0.06774 D194 -0.17145 D195 0.10359 D196 0.12105 D197 0.11509 D198 0.07019 D199 0.07700 D200 0.07021 D201 0.17622 D202 0.21704 D203 0.16453 D204 0.09217 D205 0.09993 D206 0.07116 D207 -0.03746 D208 -0.07187 D209 -0.00526 Cosine: 0.681 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.47229 -0.47229 Cosine: 0.681 > 0.500 Length: 1.878 GDIIS step was calculated using 2 of the last 69 vectors. Iteration 1 RMS(Cart)= 0.13578474 RMS(Int)= 0.00805272 Iteration 2 RMS(Cart)= 0.01544943 RMS(Int)= 0.00052010 Iteration 3 RMS(Cart)= 0.00034534 RMS(Int)= 0.00042165 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00042165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05673 -0.00014 0.00006 0.00018 0.00024 2.05697 R2 2.04015 0.00003 0.00000 -0.00011 -0.00011 2.04005 R3 2.05295 -0.00022 0.00006 0.00013 0.00019 2.05314 R4 2.04798 -0.00024 0.00025 0.00032 0.00058 2.04856 R5 2.04962 0.00011 -0.00004 0.00013 0.00009 2.04972 R6 2.08471 0.00000 -0.00014 -0.00047 -0.00060 2.08411 R7 2.09198 0.00009 0.00001 0.00023 0.00024 2.09222 R8 2.07870 -0.00002 -0.00001 -0.00022 -0.00023 2.07847 R9 2.07687 0.00042 -0.00025 -0.00054 -0.00078 2.07609 R10 2.06782 0.00003 -0.00017 -0.00025 -0.00041 2.06741 R11 2.07658 -0.00022 0.00021 0.00049 0.00070 2.07728 R12 2.06930 -0.00012 -0.00007 -0.00013 -0.00021 2.06909 R13 2.07704 0.00027 0.00030 0.00049 0.00079 2.07783 R14 2.06668 0.00007 -0.00029 -0.00083 -0.00112 2.06555 R15 2.06798 0.00033 -0.00019 -0.00026 -0.00044 2.06754 R16 2.06616 -0.00011 0.00032 0.00126 0.00158 2.06774 R17 2.06678 0.00012 -0.00002 -0.00008 -0.00010 2.06668 R18 2.06487 -0.00001 -0.00001 -0.00004 -0.00004 2.06483 R19 2.06485 -0.00008 -0.00013 -0.00046 -0.00058 2.06426 R20 1.91067 -0.00024 0.00007 0.00020 0.00027 1.91094 R21 1.92377 -0.00003 0.00013 0.00038 0.00050 1.92428 R22 1.90965 0.00010 -0.00037 -0.00121 -0.00158 1.90807 R23 1.90693 -0.00001 -0.00045 -0.00160 -0.00205 1.90488 R24 1.85174 0.00003 -0.00010 -0.00030 -0.00041 1.85134 R25 1.84720 -0.00010 0.00022 0.00062 0.00084 1.84804 R26 1.86423 0.00051 -0.00056 -0.00150 -0.00206 1.86217 R27 2.53118 0.00000 -0.00002 0.00011 0.00008 2.53126 R28 2.53264 -0.00037 -0.00014 -0.00062 -0.00077 2.53187 R29 2.46804 0.00051 -0.00011 -0.00073 -0.00085 2.46719 R30 2.61702 0.00106 0.00017 0.00122 0.00138 2.61840 R31 2.63449 -0.00005 0.00005 0.00031 0.00038 2.63488 R32 2.67182 0.00034 0.00026 0.00063 0.00089 2.67271 R33 2.62187 0.00021 0.00033 0.00145 0.00179 2.62366 R34 2.52400 0.00002 0.00003 0.00008 0.00012 2.52412 R35 2.63219 -0.00020 0.00012 0.00043 0.00055 2.63274 R36 2.54937 0.00010 -0.00002 -0.00010 -0.00012 2.54925 R37 2.55871 -0.00072 0.00020 0.00095 0.00115 2.55986 R38 2.52840 -0.00030 -0.00017 -0.00043 -0.00056 2.52784 R39 2.85715 -0.00028 -0.00005 -0.00044 -0.00099 2.85617 R40 2.64778 0.00136 -0.00029 -0.00103 -0.00078 2.64700 R41 2.55566 -0.00040 -0.00005 -0.00007 -0.00012 2.55554 R42 2.59991 0.00056 0.00018 0.00026 0.00097 2.60088 R43 2.79716 0.00133 -0.00056 -0.00129 -0.00185 2.79531 R44 2.87225 0.00022 -0.00005 -0.00021 -0.00081 2.87144 R45 2.60825 0.00007 -0.00153 -0.00571 -0.00724 2.60101 R46 2.32734 -0.00066 0.00034 0.00116 0.00150 2.32884 R47 2.93474 0.00058 -0.00116 -0.00469 -0.00580 2.92895 R48 2.90625 0.00047 -0.00137 -0.00202 -0.00337 2.90288 R49 2.65481 0.00009 0.00044 0.00206 0.00250 2.65731 R50 2.92759 -0.00104 0.00135 0.00256 0.00396 2.93155 R51 2.90673 -0.00037 0.00028 0.00008 0.00038 2.90711 R52 2.65661 0.00064 -0.00031 -0.00036 -0.00068 2.65593 R53 2.89799 0.00048 0.00028 0.00138 0.00168 2.89967 R54 2.71579 -0.00121 0.00097 0.00191 0.00288 2.71867 R55 2.94810 0.00025 0.00046 0.00057 0.00102 2.94912 R56 2.66724 0.00079 -0.00085 -0.00200 -0.00286 2.66439 R57 2.88759 -0.00041 -0.00003 -0.00142 -0.00145 2.88613 R58 2.71669 -0.00020 0.00109 0.00290 0.00394 2.72063 R59 2.86038 0.00041 -0.00083 -0.00196 -0.00279 2.85758 R60 2.69373 -0.00043 -0.00059 -0.00116 -0.00177 2.69196 R61 2.72294 -0.00003 0.00076 0.00207 0.00283 2.72577 R62 2.70250 -0.00009 0.00072 0.00192 0.00259 2.70510 R63 2.71827 0.00036 -0.00305 -0.00648 -0.00953 2.70874 R64 2.72430 -0.00037 0.00186 0.00264 0.00446 2.72877 R65 2.73524 -0.00092 -0.00081 -0.00331 -0.00412 2.73112 R66 2.75576 -0.00072 0.00082 0.00256 0.00338 2.75914 R67 3.02577 0.00054 -0.00010 0.00015 0.00006 3.02583 R68 1.83754 -0.00021 0.00014 0.00050 0.00064 1.83818 R69 3.03506 0.00074 -0.00009 0.00003 -0.00006 3.03500 R70 1.83711 0.00006 -0.00003 -0.00007 -0.00010 1.83701 R71 3.01245 0.00083 -0.00037 -0.00051 -0.00088 3.01157 R72 1.83544 -0.00019 -0.00010 -0.00032 -0.00042 1.83502 R73 3.02528 0.00100 -0.00116 -0.00380 -0.00496 3.02032 R74 1.83492 0.00050 -0.00021 -0.00065 -0.00086 1.83406 R75 2.81211 -0.00040 -0.00012 -0.00057 -0.00068 2.81142 R76 2.80049 0.00083 0.00063 0.00209 0.00272 2.80320 R77 2.78808 0.00040 -0.00027 -0.00095 -0.00122 2.78686 R78 3.02272 0.00076 0.00049 0.00211 0.00260 3.02533 R79 3.04249 -0.00282 0.00268 0.00764 0.01032 3.05281 R80 3.00800 -0.00111 0.00028 0.00123 0.00151 3.00951 R81 3.03835 0.00360 -0.00561 -0.01721 -0.02282 3.01553 R82 3.12164 0.00018 0.00069 0.00261 0.00330 3.12494 A1 2.02098 -0.00002 0.00008 0.00010 0.00018 2.02116 A2 2.01194 0.00009 0.00006 0.00035 0.00041 2.01235 A3 2.25017 -0.00007 -0.00013 -0.00044 -0.00058 2.24960 A4 2.16506 0.00021 -0.00061 -0.00125 -0.00186 2.16320 A5 2.13602 -0.00005 0.00046 0.00070 0.00116 2.13718 A6 1.98210 -0.00016 0.00015 0.00054 0.00069 1.98279 A7 2.03063 -0.00020 -0.00031 -0.00088 -0.00124 2.02939 A8 1.93125 0.00001 -0.00033 -0.00121 -0.00156 1.92969 A9 2.32047 0.00018 0.00080 0.00257 0.00331 2.32378 A10 2.21691 0.00004 0.00035 0.00093 0.00127 2.21818 A11 1.83795 0.00044 0.00034 0.00129 0.00164 1.83959 A12 2.22832 -0.00048 -0.00070 -0.00222 -0.00294 2.22538 A13 2.05947 0.00001 0.00003 0.00009 0.00012 2.05958 A14 2.14472 0.00052 0.00040 0.00131 0.00171 2.14643 A15 2.07896 -0.00053 -0.00043 -0.00142 -0.00185 2.07711 A16 2.06729 -0.00006 0.00027 0.00057 0.00080 2.06810 A17 2.06432 0.00021 0.00015 0.00072 0.00083 2.06515 A18 2.15157 -0.00015 -0.00040 -0.00128 -0.00168 2.14989 A19 2.13498 -0.00002 -0.00127 -0.00439 -0.00624 2.12874 A20 2.00700 0.00005 0.00095 0.00257 0.00293 2.00993 A21 2.14086 -0.00003 0.00045 0.00215 0.00361 2.14447 A22 2.08153 0.00019 0.00008 -0.00033 -0.00081 2.08072 A23 2.03672 -0.00008 0.00025 0.00098 0.00067 2.03740 A24 2.16493 -0.00011 -0.00031 -0.00063 0.00010 2.16503 A25 2.02589 0.00002 0.00049 0.00214 0.00265 2.02854 A26 2.12386 0.00003 0.00019 0.00090 0.00105 2.12491 A27 2.13334 -0.00004 -0.00068 -0.00300 -0.00366 2.12968 A28 2.01610 0.00017 -0.00007 -0.00043 -0.00052 2.01558 A29 2.16214 -0.00048 0.00029 0.00077 0.00105 2.16319 A30 2.10473 0.00030 -0.00017 -0.00021 -0.00039 2.10434 A31 1.83058 0.00007 0.00027 0.00079 0.00098 1.83156 A32 1.92107 -0.00024 0.00029 0.00080 0.00129 1.92236 A33 1.93146 -0.00008 0.00028 0.00102 0.00150 1.93296 A34 1.91169 0.00005 -0.00026 0.00034 0.00031 1.91200 A35 1.94313 -0.00026 -0.00018 -0.00101 -0.00097 1.94216 A36 1.92395 0.00042 -0.00036 -0.00179 -0.00288 1.92107 A37 1.93255 0.00020 -0.00003 -0.00095 -0.00093 1.93162 A38 1.95539 -0.00016 0.00113 0.00398 0.00519 1.96058 A39 1.94502 -0.00001 0.00000 -0.00058 -0.00063 1.94439 A40 1.77077 -0.00027 0.00027 0.00158 0.00164 1.77241 A41 1.96218 0.00014 -0.00103 -0.00292 -0.00392 1.95826 A42 1.89111 0.00007 -0.00029 -0.00083 -0.00108 1.89003 A43 1.90281 0.00001 0.00032 0.00008 0.00042 1.90323 A44 1.90439 -0.00024 -0.00028 -0.00071 -0.00099 1.90339 A45 1.88102 0.00036 -0.00059 -0.00150 -0.00212 1.87889 A46 1.75415 0.00047 -0.00092 -0.00254 -0.00358 1.75057 A47 1.99647 -0.00039 -0.00084 -0.00223 -0.00302 1.99345 A48 2.02006 -0.00022 0.00227 0.00674 0.00908 2.02914 A49 1.92468 0.00004 0.00060 0.00062 0.00123 1.92591 A50 1.94433 -0.00004 0.00124 0.00225 0.00351 1.94784 A51 1.88983 0.00009 -0.00037 0.00003 -0.00040 1.88944 A52 1.79857 -0.00001 0.00104 0.00341 0.00424 1.80281 A53 2.01550 -0.00003 -0.00209 -0.00643 -0.00845 2.00705 A54 1.89011 -0.00006 -0.00026 0.00045 0.00031 1.89042 A55 1.96103 0.00037 -0.00092 -0.00243 -0.00331 1.95772 A56 1.94143 0.00032 -0.00055 -0.00127 -0.00175 1.93968 A57 1.94539 -0.00027 -0.00040 -0.00129 -0.00172 1.94368 A58 1.80170 -0.00039 0.00041 -0.00011 0.00017 1.80187 A59 1.93241 -0.00047 0.00029 0.00074 0.00106 1.93347 A60 1.87516 0.00044 0.00132 0.00478 0.00612 1.88128 A61 1.90002 0.00042 0.00021 -0.00096 -0.00074 1.89927 A62 1.91474 0.00029 -0.00077 -0.00029 -0.00112 1.91362 A63 1.89513 -0.00044 -0.00151 -0.00352 -0.00497 1.89016 A64 1.98903 -0.00097 0.00196 0.00534 0.00742 1.99645 A65 1.87004 -0.00002 -0.00104 -0.00321 -0.00453 1.86551 A66 1.89248 0.00072 0.00099 0.00218 0.00327 1.89576 A67 1.88667 0.00049 -0.00085 -0.00058 -0.00143 1.88524 A68 1.90829 -0.00007 -0.00058 -0.00207 -0.00268 1.90560 A69 1.92846 -0.00029 0.00057 0.00033 0.00092 1.92937 A70 1.99502 -0.00116 0.00260 0.00638 0.00907 2.00409 A71 1.80280 -0.00005 -0.00173 -0.00342 -0.00531 1.79749 A72 1.93993 0.00106 -0.00004 -0.00068 -0.00064 1.93929 A73 1.92579 -0.00047 0.00032 0.00074 0.00110 1.92689 A74 1.86434 -0.00056 -0.00066 -0.00151 -0.00222 1.86211 A75 1.92543 0.00038 -0.00180 -0.00436 -0.00609 1.91934 A76 2.01108 0.00159 -0.00113 -0.00276 -0.00380 2.00727 A77 1.82626 -0.00026 0.00113 0.00191 0.00276 1.82901 A78 1.91116 -0.00068 0.00210 0.00589 0.00813 1.91930 A79 1.87495 0.00028 -0.00058 0.00071 0.00012 1.87506 A80 1.86972 0.00031 0.00076 0.00215 0.00288 1.87260 A81 1.92402 -0.00034 -0.00095 -0.00392 -0.00485 1.91917 A82 2.03648 -0.00086 -0.00032 -0.00417 -0.00438 2.03211 A83 1.85300 0.00021 -0.00122 -0.00238 -0.00379 1.84922 A84 1.90479 0.00038 0.00218 0.00724 0.00949 1.91428 A85 1.90418 0.00016 -0.00073 -0.00266 -0.00339 1.90079 A86 1.92814 -0.00004 -0.00111 -0.00436 -0.00547 1.92267 A87 1.84654 0.00035 0.00131 0.00486 0.00614 1.85268 A88 1.95897 -0.00037 0.00234 0.00682 0.00917 1.96814 A89 1.90465 -0.00056 0.00044 0.00082 0.00128 1.90594 A90 1.91783 0.00049 -0.00230 -0.00555 -0.00785 1.90998 A91 1.91186 -0.00001 -0.00012 0.00000 -0.00011 1.91174 A92 1.92637 0.00128 0.00001 0.00005 0.00006 1.92642 A93 1.85972 0.00021 0.00004 -0.00085 -0.00081 1.85891 A94 1.92127 -0.00102 0.00025 0.00020 0.00045 1.92172 A95 1.91083 0.00027 0.00033 0.00099 0.00133 1.91216 A96 1.93281 -0.00069 -0.00053 -0.00041 -0.00094 1.93187 A97 1.93646 0.00011 -0.00006 -0.00015 -0.00022 1.93624 A98 2.07168 0.00010 0.00027 0.00087 0.00113 2.07280 A99 1.82920 -0.00003 0.00011 0.00047 0.00060 1.82980 A100 1.84397 -0.00026 -0.00028 -0.00112 -0.00140 1.84257 A101 2.23359 0.00165 0.00198 0.00469 0.00666 2.24025 A102 2.16909 -0.00137 -0.00135 -0.00412 -0.00547 2.16362 A103 2.05626 -0.00016 -0.00061 -0.00303 -0.00637 2.04989 A104 2.11010 0.00024 -0.00152 -0.00502 -0.01159 2.09850 A105 2.11621 -0.00009 0.00235 0.00407 0.00108 2.11729 A106 2.05310 0.00017 -0.00069 -0.00300 -0.00370 2.04940 A107 2.02769 -0.00040 0.00048 0.00175 0.00223 2.02992 A108 2.07827 0.00026 0.00050 0.00168 0.00218 2.08045 A109 2.04330 -0.00011 0.00351 0.01132 0.01330 2.05660 A110 2.01445 0.00017 0.00272 0.00909 0.01038 2.02483 A111 2.12016 -0.00018 0.00350 0.01063 0.01271 2.13287 A112 1.94660 -0.00026 0.00051 0.00109 0.00161 1.94821 A113 1.95692 -0.00024 0.00052 0.00030 0.00082 1.95774 A114 1.99207 -0.00032 -0.00117 -0.00276 -0.00393 1.98814 A115 1.91387 -0.00007 -0.00011 -0.00166 -0.00177 1.91210 A116 1.94344 0.00037 0.00097 0.00281 0.00311 1.94655 A117 1.87996 -0.00017 -0.00298 -0.00378 -0.00713 1.87284 A118 1.86141 0.00015 0.00055 0.00116 0.00171 1.86312 A119 1.90440 0.00021 0.00066 0.00252 0.00318 1.90758 A120 1.92874 -0.00135 0.00112 0.00186 0.00298 1.93172 A121 2.12497 0.00064 -0.00325 -0.01057 -0.01382 2.11115 A122 2.10583 -0.00378 -0.00232 -0.00810 -0.01042 2.09541 A123 2.11711 -0.00396 -0.00139 -0.00592 -0.00730 2.10980 A124 2.23703 -0.00272 0.00449 0.01341 0.01790 2.25493 A125 1.80816 0.00001 0.00004 0.00036 0.00040 1.80856 A126 2.01193 0.00002 0.00005 0.00013 0.00018 2.01211 A127 1.78429 0.00006 0.00072 0.00190 0.00262 1.78691 A128 2.02460 -0.00018 0.00066 0.00164 0.00230 2.02689 A129 1.78038 -0.00013 -0.00012 -0.00029 -0.00042 1.77996 A130 2.02025 0.00022 -0.00126 -0.00346 -0.00471 2.01554 A131 1.98874 0.00017 0.00171 0.00264 0.00433 1.99307 A132 1.86563 0.00056 -0.00177 -0.00331 -0.00509 1.86054 A133 1.77971 -0.00049 0.00087 0.00262 0.00350 1.78321 A134 2.02555 -0.00073 -0.00159 -0.00408 -0.00566 2.01988 A135 1.99713 -0.00022 -0.00159 -0.00365 -0.00523 1.99189 A136 1.77936 0.00082 0.00268 0.00682 0.00951 1.78887 A137 2.04644 -0.00023 0.00051 0.00204 0.00255 2.04899 A138 1.76681 0.00194 -0.00027 -0.00201 -0.00228 1.76453 A139 1.72431 0.00025 0.00037 0.00253 0.00289 1.72720 A140 2.07301 -0.00080 0.00096 0.00313 0.00409 2.07710 A141 1.99296 0.00057 -0.00059 -0.00328 -0.00387 1.98909 A142 1.81104 -0.00161 -0.00118 -0.00279 -0.00397 1.80707 D1 3.13024 -0.00010 0.00104 0.00369 0.00473 3.13497 D2 -0.02664 0.00007 0.00131 0.00483 0.00614 -0.02051 D3 3.14145 0.00011 -0.00062 -0.00151 -0.00212 3.13933 D4 0.01508 -0.00005 -0.00089 -0.00264 -0.00352 0.01156 D5 -3.11576 0.00015 -0.00010 0.00272 0.00261 -3.11315 D6 0.02245 0.00008 -0.00007 0.00012 0.00004 0.02249 D7 3.11393 -0.00018 -0.00014 -0.00382 -0.00397 3.10997 D8 0.25354 0.00003 -0.00115 -0.00080 -0.00195 0.25159 D9 -0.02434 -0.00011 -0.00016 -0.00127 -0.00143 -0.02577 D10 -2.88473 0.00010 -0.00117 0.00175 0.00059 -2.88415 D11 0.03664 0.00004 -0.00264 -0.00785 -0.01046 0.02618 D12 -3.10582 -0.00008 -0.00387 -0.01301 -0.01686 -3.12268 D13 3.14018 0.00007 0.00084 0.00326 0.00409 -3.13891 D14 -0.00229 -0.00006 -0.00039 -0.00189 -0.00230 -0.00459 D15 -0.04663 -0.00001 0.00291 0.00965 0.01254 -0.03409 D16 3.10440 0.00007 0.00350 0.01180 0.01530 3.11970 D17 -3.13956 -0.00003 -0.00149 -0.00443 -0.00597 3.13766 D18 0.01147 0.00005 -0.00091 -0.00227 -0.00321 0.00826 D19 -0.01198 -0.00001 0.00029 0.00113 0.00144 -0.01054 D20 3.08302 0.00000 0.00451 0.01461 0.01916 3.10217 D21 -0.00137 -0.00007 0.00058 0.00084 0.00141 0.00004 D22 3.14129 0.00008 0.00209 0.00712 0.00918 -3.13271 D23 0.01487 0.00010 0.00033 0.00183 0.00217 0.01704 D24 2.88852 0.00051 0.00197 0.00074 0.00271 2.89124 D25 -3.12761 -0.00003 -0.00092 -0.00337 -0.00426 -3.13187 D26 -0.25395 0.00038 0.00072 -0.00446 -0.00372 -0.25767 D27 0.02450 0.00002 -0.00138 -0.00513 -0.00652 0.01798 D28 -3.12617 -0.00005 -0.00195 -0.00719 -0.00915 -3.13532 D29 -2.94332 -0.00038 0.00515 0.01634 0.02149 -2.92183 D30 -0.32796 -0.00029 0.00550 0.01625 0.02175 -0.30621 D31 0.20781 -0.00031 0.00574 0.01851 0.02426 0.23208 D32 2.82317 -0.00022 0.00610 0.01842 0.02452 2.84770 D33 0.01216 0.00013 -0.00165 -0.00586 -0.00760 0.00455 D34 3.12410 0.00008 0.00321 0.00826 0.01148 3.13558 D35 -3.12784 0.00022 -0.00505 -0.01488 -0.02011 3.13523 D36 -0.01590 0.00017 -0.00019 -0.00076 -0.00103 -0.01693 D37 -0.92432 0.00005 0.00473 0.01621 0.02082 -0.90349 D38 1.07967 0.00004 0.00507 0.01780 0.02290 1.10258 D39 -3.05973 0.00003 0.00443 0.01558 0.02000 -3.03973 D40 2.21569 -0.00004 0.00813 0.02521 0.03331 2.24900 D41 -2.06351 -0.00005 0.00846 0.02681 0.03539 -2.02812 D42 0.08027 -0.00006 0.00782 0.02459 0.03249 0.11277 D43 3.04814 -0.00014 -0.00558 -0.01738 -0.02259 3.02555 D44 -0.05611 -0.00001 0.03563 0.10239 0.13737 0.08126 D45 -0.06581 -0.00009 -0.01005 -0.03044 -0.04033 -0.10614 D46 3.11312 0.00004 0.03115 0.08934 0.11963 -3.05043 D47 0.00989 -0.00012 -0.00101 -0.00378 -0.00497 0.00492 D48 3.13720 0.00003 -0.00075 -0.00075 -0.00175 3.13545 D49 -3.12902 0.00000 -0.00404 -0.01284 -0.01698 3.13719 D50 -0.00171 0.00016 -0.00378 -0.00981 -0.01376 -0.01546 D51 -3.06425 0.00003 0.00914 0.02700 0.03613 -3.02812 D52 0.03987 -0.00009 -0.03210 -0.09342 -0.12595 -0.08608 D53 0.07473 -0.00009 0.01210 0.03585 0.04786 0.12259 D54 -3.10434 -0.00021 -0.02915 -0.08458 -0.11422 3.06463 D55 -3.11528 -0.00015 0.00244 0.00605 0.00846 -3.10682 D56 0.04875 -0.00001 0.00026 -0.00073 -0.00051 0.04824 D57 0.04068 -0.00030 0.00217 0.00297 0.00519 0.04587 D58 -3.07847 -0.00017 -0.00000 -0.00382 -0.00378 -3.08225 D59 -2.20071 -0.00004 -0.00623 -0.02002 -0.02614 -2.22685 D60 2.05382 0.00007 -0.00662 -0.02102 -0.02769 2.02613 D61 -0.07143 -0.00011 -0.00592 -0.01954 -0.02546 -0.09689 D62 0.92571 0.00012 -0.00595 -0.01676 -0.02268 0.90303 D63 -1.10294 0.00024 -0.00634 -0.01776 -0.02423 -1.12717 D64 3.05499 0.00006 -0.00564 -0.01628 -0.02200 3.03300 D65 2.98814 -0.00016 0.00706 0.02221 0.02953 3.01767 D66 0.33766 0.00013 -0.01397 -0.04828 -0.06250 0.27516 D67 -0.17510 -0.00030 0.00917 0.02877 0.03819 -0.13690 D68 -2.82557 -0.00001 -0.01186 -0.04172 -0.05384 -2.87941 D69 -0.58570 0.00000 -0.00017 -0.00023 -0.00040 -0.58610 D70 -2.66282 0.00004 -0.00246 -0.00502 -0.00743 -2.67025 D71 1.56321 0.00013 -0.00176 -0.00452 -0.00625 1.55695 D72 1.49259 -0.00024 0.00126 0.00482 0.00610 1.49869 D73 -0.58452 -0.00020 -0.00103 0.00002 -0.00094 -0.58546 D74 -2.64168 -0.00011 -0.00033 0.00052 0.00024 -2.64144 D75 -2.77398 -0.00025 0.00064 0.00349 0.00409 -2.76988 D76 1.43209 -0.00021 -0.00166 -0.00130 -0.00294 1.42915 D77 -0.62507 -0.00012 -0.00096 -0.00080 -0.00176 -0.62683 D78 -1.77535 -0.00019 0.00774 0.01384 0.02153 -1.75382 D79 0.36803 -0.00017 0.00824 0.01645 0.02469 0.39271 D80 2.46149 0.00013 0.00997 0.02024 0.03020 2.49170 D81 2.44593 -0.00020 0.00712 0.01228 0.01935 2.46528 D82 -1.69388 -0.00018 0.00763 0.01489 0.02250 -1.67138 D83 0.39959 0.00012 0.00936 0.01868 0.02802 0.42761 D84 0.37753 -0.00026 0.00828 0.01516 0.02342 0.40095 D85 2.52091 -0.00024 0.00879 0.01777 0.02658 2.54748 D86 -1.66881 0.00006 0.01052 0.02156 0.03209 -1.63672 D87 -0.83015 -0.00035 0.00285 0.01513 0.01799 -0.81216 D88 1.35130 0.00001 0.00201 0.01117 0.01328 1.36458 D89 -2.98927 -0.00019 0.00163 0.01107 0.01261 -2.97666 D90 0.60078 0.00025 -0.00446 -0.00131 -0.00577 0.59501 D91 -1.49250 -0.00009 -0.00359 0.00151 -0.00210 -1.49460 D92 2.78857 -0.00019 -0.00546 -0.00427 -0.00971 2.77886 D93 2.60083 0.00020 -0.00508 -0.00325 -0.00838 2.59245 D94 0.50755 -0.00014 -0.00421 -0.00044 -0.00471 0.50283 D95 -1.49457 -0.00024 -0.00607 -0.00622 -0.01232 -1.50690 D96 -1.50620 0.00004 -0.00337 0.00206 -0.00133 -1.50753 D97 2.68371 -0.00030 -0.00250 0.00487 0.00233 2.68604 D98 0.68159 -0.00040 -0.00437 -0.00091 -0.00528 0.67631 D99 -2.98928 -0.00006 -0.00555 -0.01339 -0.01897 -3.00825 D100 -0.86007 -0.00056 -0.00518 -0.01221 -0.01741 -0.87748 D101 1.25000 0.00008 -0.00497 -0.01185 -0.01682 1.23318 D102 1.29505 -0.00020 -0.00538 -0.01203 -0.01743 1.27763 D103 -2.85892 -0.00070 -0.00502 -0.01086 -0.01586 -2.87478 D104 -0.74885 -0.00006 -0.00481 -0.01049 -0.01527 -0.76413 D105 -0.86488 0.00007 -0.00494 -0.01116 -0.01611 -0.88099 D106 1.26433 -0.00043 -0.00458 -0.00998 -0.01455 1.24978 D107 -2.90879 0.00021 -0.00437 -0.00962 -0.01396 -2.92275 D108 2.39205 -0.00035 -0.00126 -0.00684 -0.00812 2.38393 D109 -1.77213 -0.00033 -0.00183 -0.00929 -0.01107 -1.78320 D110 0.25521 -0.00016 -0.00200 -0.00938 -0.01142 0.24379 D111 2.72505 0.00014 -0.00872 -0.02041 -0.02909 2.69596 D112 0.61236 0.00010 -0.00728 -0.01702 -0.02429 0.58807 D113 -1.48718 0.00021 -0.01004 -0.02410 -0.03416 -1.52133 D114 -1.49474 0.00016 -0.00685 -0.01668 -0.02352 -1.51826 D115 2.67576 0.00012 -0.00541 -0.01328 -0.01873 2.65703 D116 0.57622 0.00023 -0.00817 -0.02036 -0.02859 0.54763 D117 0.64857 0.00009 -0.00884 -0.02207 -0.03089 0.61768 D118 -1.46412 0.00005 -0.00740 -0.01867 -0.02609 -1.49021 D119 2.71953 0.00016 -0.01016 -0.02576 -0.03596 2.68357 D120 1.19537 -0.00012 -0.00714 -0.02411 -0.03123 1.16414 D121 -0.97185 -0.00022 -0.00611 -0.02030 -0.02648 -0.99834 D122 -2.97721 -0.00015 -0.00601 -0.02112 -0.02706 -3.00427 D123 2.00494 -0.00006 0.01464 0.01978 0.03445 2.03938 D124 -0.09315 -0.00011 0.01430 0.01918 0.03349 -0.05966 D125 -2.21985 -0.00020 0.01262 0.01437 0.02697 -2.19287 D126 -2.17157 0.00031 0.01351 0.01620 0.02974 -2.14182 D127 2.01353 0.00026 0.01318 0.01561 0.02879 2.04232 D128 -0.11317 0.00017 0.01150 0.01079 0.02227 -0.09090 D129 -0.12863 -0.00022 0.01460 0.01902 0.03363 -0.09500 D130 -2.22672 -0.00026 0.01426 0.01842 0.03267 -2.19404 D131 1.92977 -0.00036 0.01258 0.01361 0.02616 1.95593 D132 1.49615 -0.00016 0.00805 0.01443 0.02247 1.51862 D133 -0.70042 -0.00009 0.00933 0.01802 0.02729 -0.67312 D134 -2.65593 0.00036 0.00800 0.01522 0.02328 -2.63264 D135 0.89110 -0.00015 -0.00093 -0.00548 -0.00641 0.88469 D136 3.02057 -0.00024 -0.00104 -0.00728 -0.00833 3.01225 D137 -1.13984 -0.00085 -0.00050 -0.00552 -0.00605 -1.14589 D138 -1.24421 -0.00023 -0.00200 -0.00778 -0.00985 -1.25406 D139 0.88526 -0.00031 -0.00211 -0.00958 -0.01177 0.87349 D140 3.00803 -0.00093 -0.00157 -0.00783 -0.00949 2.99854 D141 2.95819 -0.00010 -0.00261 -0.00862 -0.01112 2.94707 D142 -1.19552 -0.00018 -0.00272 -0.01042 -0.01304 -1.20857 D143 0.92725 -0.00080 -0.00218 -0.00866 -0.01077 0.91648 D144 -2.09539 -0.00023 -0.01427 -0.02846 -0.04273 -2.13812 D145 -0.04584 0.00002 -0.01537 -0.03316 -0.04858 -0.09442 D146 2.10832 -0.00073 -0.01305 -0.02736 -0.04042 2.06789 D147 -2.71313 -0.00026 -0.00101 -0.01052 -0.01153 -2.72466 D148 1.45749 -0.00041 -0.00104 -0.01068 -0.01173 1.44577 D149 -0.65799 0.00038 -0.00128 -0.01180 -0.01308 -0.67107 D150 1.45273 -0.00005 -0.00126 -0.01261 -0.01391 1.43882 D151 -0.65984 -0.00020 -0.00129 -0.01277 -0.01410 -0.67394 D152 -2.77532 0.00058 -0.00153 -0.01389 -0.01545 -2.79078 D153 -0.57952 0.00003 -0.00072 -0.01195 -0.01262 -0.59214 D154 -2.69208 -0.00013 -0.00075 -0.01211 -0.01281 -2.70490 D155 1.47562 0.00066 -0.00099 -0.01323 -0.01416 1.46145 D156 -1.29948 -0.00056 0.01430 0.02079 0.03509 -1.26439 D157 0.71478 -0.00014 0.01265 0.01847 0.03105 0.74582 D158 2.86183 -0.00099 0.01467 0.02364 0.03830 2.90013 D159 -2.94373 -0.00040 0.01093 0.02047 0.03139 -2.91234 D160 0.52717 -0.00044 0.00944 0.02319 0.03264 0.55981 D161 -0.79797 -0.00037 0.01008 0.01844 0.02861 -0.76936 D162 2.67293 -0.00041 0.00860 0.02116 0.02986 2.70280 D163 1.25440 -0.00016 0.01230 0.02332 0.03551 1.28991 D164 -1.55788 -0.00020 0.01082 0.02604 0.03676 -1.52112 D165 1.73343 -0.00069 0.01497 0.03386 0.04880 1.78222 D166 -0.33778 -0.00018 0.01485 0.03409 0.04900 -0.28878 D167 -2.50270 -0.00155 0.01437 0.03298 0.04734 -2.45537 D168 -3.10016 -0.00018 0.02547 0.02626 0.05185 -3.04830 D169 0.08007 -0.00005 0.06801 0.15034 0.21827 0.29834 D170 -0.99929 -0.00014 0.02509 0.02609 0.05135 -0.94795 D171 2.18093 -0.00001 0.06764 0.15017 0.21776 2.39869 D172 1.10005 -0.00017 0.02498 0.02573 0.05073 1.15078 D173 -2.00292 -0.00003 0.06752 0.14981 0.21715 -1.78577 D174 1.65234 0.00020 -0.01687 -0.02056 -0.03740 1.61494 D175 -0.37320 -0.00008 -0.01503 -0.01811 -0.03305 -0.40626 D176 -2.58187 0.00060 -0.01520 -0.01593 -0.03109 -2.61296 D177 2.54822 -0.00073 -0.00523 -0.01007 -0.01529 2.53293 D178 0.50156 -0.00083 -0.00530 -0.00997 -0.01527 0.48629 D179 -1.65335 -0.00031 -0.00701 -0.01539 -0.02241 -1.67576 D180 -2.05977 -0.00155 0.00681 0.00953 0.01634 -2.04343 D181 0.00633 -0.00130 0.00688 0.00958 0.01646 0.02278 D182 2.12797 -0.00284 0.00707 0.01023 0.01729 2.14526 D183 2.76729 -0.00011 0.00109 0.00027 0.00136 2.76865 D184 0.53664 0.00010 0.00017 -0.00222 -0.00205 0.53459 D185 -1.67017 -0.00023 0.00120 0.00065 0.00185 -1.66832 D186 -1.55929 -0.00002 0.00472 0.01125 0.01597 -1.54331 D187 0.66347 -0.00011 0.00527 0.01282 0.01809 0.68156 D188 2.87522 -0.00004 0.00398 0.00921 0.01319 2.88840 D189 2.48435 -0.00128 -0.07602 -0.20839 -0.28442 2.19993 D190 0.22277 -0.00090 -0.07374 -0.20222 -0.27596 -0.05319 D191 -1.63764 -0.00178 -0.07645 -0.20963 -0.28606 -1.92370 D192 -0.08588 -0.00016 0.00140 -0.00202 -0.00063 -0.08651 D193 -2.36997 -0.00058 -0.00001 -0.00593 -0.00594 -2.37590 D194 2.06259 0.00061 0.00119 -0.00321 -0.00202 2.06057 D195 -2.97479 -0.00052 0.01894 0.05367 0.07261 -2.90218 D196 -1.10757 -0.00053 0.01916 0.05451 0.07367 -1.03390 D197 1.10700 -0.00072 0.01912 0.05421 0.07333 1.18032 D198 1.85672 -0.00047 -0.01269 -0.04544 -0.05810 1.79862 D199 -0.38364 -0.00062 -0.01224 -0.04299 -0.05525 -0.43889 D200 -2.56580 -0.00051 -0.01127 -0.04101 -0.05229 -2.61809 D201 2.77988 -0.00032 0.00862 0.03664 0.04526 2.82514 D202 0.51241 -0.00115 0.00749 0.03340 0.04088 0.55329 D203 -1.72181 0.00010 0.00863 0.03802 0.04666 -1.67515 D204 -2.58383 -0.00042 -0.00756 -0.01739 -0.02493 -2.60875 D205 -0.42830 -0.00066 -0.00575 -0.01436 -0.02012 -0.44841 D206 1.77261 -0.00112 -0.00675 -0.01673 -0.02350 1.74910 D207 -3.02616 -0.00138 0.00039 0.00557 0.00597 -3.02020 D208 -0.83976 -0.00119 0.00094 0.00805 0.00898 -0.83077 D209 1.44302 -0.00313 0.00083 0.00757 0.00841 1.45143 Item Value Threshold Converged? Maximum Force 0.003962 0.002500 NO RMS Force 0.000620 0.001667 YES Maximum Displacement 1.105895 0.010000 NO RMS Displacement 0.141936 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101197 -4.067693 -4.221863 2 1 0 -1.959155 -0.740855 1.290850 3 1 0 7.353631 -0.251014 3.698633 4 1 0 5.088258 0.033386 2.866166 5 1 0 6.157395 -1.222435 -0.985695 6 1 0 9.112741 -0.433306 1.847801 7 1 0 8.586023 -2.054187 2.256480 8 1 0 -5.697537 1.452848 0.912558 9 1 0 2.769324 0.691841 2.764676 10 1 0 -4.109187 -0.294683 1.301997 11 1 0 3.360327 -1.562937 2.186437 12 1 0 -4.929246 1.985315 -1.722352 13 1 0 1.967235 0.999577 -0.166317 14 1 0 -4.519383 -1.401088 -1.517017 15 1 0 4.037716 -0.821212 -0.518860 16 1 0 -4.099482 3.430984 0.055829 17 1 0 -3.093328 2.138199 0.752396 18 1 0 3.209339 3.174771 1.530326 19 1 0 1.451672 2.874419 1.606272 20 1 0 1.835539 -4.231261 -2.139113 21 1 0 1.734180 -3.258489 -0.706851 22 1 0 10.558513 -2.346680 -1.031025 23 1 0 10.220030 -2.095864 0.644864 24 1 0 -7.323564 0.325131 -0.116545 25 1 0 0.362096 0.513092 1.432006 26 1 0 1.202657 -1.677391 0.848730 27 6 0 -1.755643 -3.645655 -3.279891 28 6 0 -1.776841 -1.374546 0.436089 29 6 0 -0.841462 -2.668398 -0.982244 30 6 0 -2.110639 -2.402796 -1.494849 31 6 0 -0.004602 -3.487371 -1.775528 32 6 0 7.123890 -0.531869 2.674539 33 6 0 5.871086 -0.370464 2.234306 34 6 0 6.458452 -1.078849 0.046410 35 6 0 7.748201 -1.290870 0.393403 36 6 0 8.658791 -1.704705 -0.696388 37 6 0 8.234138 -1.099345 1.820312 38 6 0 -5.468635 0.845123 0.024862 39 6 0 2.266912 0.333615 1.855711 40 6 0 -4.747602 -0.465651 0.430167 41 6 0 2.978848 -0.951159 1.356648 42 6 0 -4.418561 1.506563 -0.880429 43 6 0 2.584359 1.292410 0.695309 44 6 0 -3.921666 -0.813630 -0.815325 45 6 0 4.147077 -0.396133 0.483333 46 6 0 -3.528334 2.526156 -0.172972 47 6 0 2.351707 2.755428 0.998795 48 7 0 -2.629672 -2.859628 -2.637661 49 7 0 -0.504922 -3.974543 -2.929721 50 7 0 -0.660225 -2.019481 0.231701 51 7 0 -2.721032 -1.570766 -0.558842 52 7 0 5.475727 -0.695275 0.930376 53 7 0 1.261972 -3.810735 -1.420255 54 7 0 9.957928 -1.957704 -0.318629 55 8 0 -7.178195 -2.989009 2.057292 56 8 0 -5.879315 -1.129735 3.157580 57 8 0 -0.937375 1.207938 -2.202651 58 8 0 1.430274 5.369317 -1.666705 59 8 0 8.316651 -1.812179 -1.875421 60 8 0 -7.862452 -0.522663 1.546308 61 8 0 -0.673906 1.621030 0.334637 62 8 0 0.194671 4.999221 0.621316 63 8 0 -3.587280 0.450786 -1.397184 64 8 0 3.960996 1.035004 0.434765 65 8 0 -6.622017 0.601844 -0.741881 66 8 0 0.906669 0.156953 2.162055 67 8 0 2.129712 -1.698864 0.515329 68 8 0 -5.618150 -1.573900 0.719412 69 8 0 -2.465563 2.935805 -1.062606 70 8 0 2.213136 3.522622 -0.235720 71 8 0 -0.031399 3.388393 -1.438958 72 15 0 -6.748008 -1.460950 1.847974 73 15 0 -1.018456 2.222883 -0.976662 74 15 0 0.907406 4.389937 -0.516950 75 1 0 -7.961291 -3.216794 1.527132 76 1 0 -6.430001 -0.808813 3.891573 77 1 0 -1.750888 1.163099 -2.730971 78 1 0 1.126515 6.273296 -1.486408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0852212 0.0292459 0.0254090 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7639.4495615180 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64325716 A.U. after 12 cycles Convg = 0.9496D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007833834 RMS 0.001038914 Step number 70 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 7.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.20693 0.00003 0.00082 0.00281 0.00319 Eigenvalues --- 0.00485 0.00649 0.00706 0.00745 0.01054 Eigenvalues --- 0.01292 0.01320 0.01366 0.01611 0.01765 Eigenvalues --- 0.01855 0.01980 0.02054 0.02121 0.02197 Eigenvalues --- 0.02232 0.02291 0.02318 0.02354 0.02466 Eigenvalues --- 0.02510 0.02571 0.02618 0.02628 0.02720 Eigenvalues --- 0.02761 0.02902 0.02994 0.03102 0.03187 Eigenvalues --- 0.03230 0.03457 0.03575 0.03717 0.03918 Eigenvalues --- 0.04016 0.04134 0.04359 0.04448 0.04683 Eigenvalues --- 0.04835 0.04935 0.05046 0.05076 0.05116 Eigenvalues --- 0.05172 0.05188 0.05328 0.05436 0.05487 Eigenvalues --- 0.05630 0.05671 0.05735 0.05751 0.05813 Eigenvalues --- 0.06047 0.06119 0.06277 0.06302 0.06542 Eigenvalues --- 0.06755 0.07022 0.07128 0.07523 0.07867 Eigenvalues --- 0.08021 0.08246 0.08462 0.08527 0.08856 Eigenvalues --- 0.09996 0.10193 0.10753 0.11127 0.11461 Eigenvalues --- 0.11939 0.12063 0.12688 0.13739 0.14145 Eigenvalues --- 0.14390 0.14520 0.14599 0.14822 0.15298 Eigenvalues --- 0.15398 0.15655 0.15720 0.15900 0.15974 Eigenvalues --- 0.15991 0.15995 0.16000 0.16012 0.16017 Eigenvalues --- 0.16048 0.16099 0.16189 0.16361 0.16397 Eigenvalues --- 0.16849 0.17096 0.17255 0.17593 0.18379 Eigenvalues --- 0.18877 0.19390 0.19695 0.19912 0.20065 Eigenvalues --- 0.20619 0.20781 0.21419 0.21468 0.21924 Eigenvalues --- 0.21982 0.22249 0.22769 0.23067 0.23372 Eigenvalues --- 0.23526 0.23657 0.23823 0.24045 0.24818 Eigenvalues --- 0.24943 0.24998 0.25121 0.25201 0.25360 Eigenvalues --- 0.25400 0.25807 0.26120 0.26471 0.26957 Eigenvalues --- 0.27635 0.28000 0.28143 0.28737 0.29572 Eigenvalues --- 0.29885 0.30556 0.33773 0.33892 0.33944 Eigenvalues --- 0.34092 0.34112 0.34246 0.34275 0.34307 Eigenvalues --- 0.34345 0.34375 0.34388 0.34446 0.34521 Eigenvalues --- 0.34604 0.34680 0.35708 0.36613 0.37145 Eigenvalues --- 0.37236 0.38571 0.39069 0.39401 0.39981 Eigenvalues --- 0.41436 0.41680 0.42782 0.43209 0.44022 Eigenvalues --- 0.44407 0.45062 0.45517 0.48395 0.48498 Eigenvalues --- 0.48735 0.49295 0.50007 0.50302 0.50795 Eigenvalues --- 0.50981 0.51270 0.51775 0.52485 0.52789 Eigenvalues --- 0.53116 0.53425 0.54034 0.55419 0.55872 Eigenvalues --- 0.56395 0.56675 0.57504 0.58821 0.60161 Eigenvalues --- 0.60819 0.61145 0.61368 0.62207 0.62513 Eigenvalues --- 0.63980 0.69230 0.71756 0.76179 0.76803 Eigenvalues --- 0.77256 0.77307 0.81143 0.90044 0.92613 Eigenvalues --- 0.94230 0.94502 0.96259 0.99262 0.99535 Eigenvalues --- 0.99980 1.00248 1.00713 1.00991 1.71275 Eigenvalues --- 3.23939 5.94126 18.071341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.206928 Eigenvector: 1 R1 -0.00590 R2 0.00014 R3 -0.00803 R4 -0.00802 R5 -0.00293 R6 0.00350 R7 -0.00168 R8 0.00728 R9 -0.01188 R10 0.00099 R11 0.00638 R12 -0.00198 R13 0.00470 R14 0.00274 R15 -0.00064 R16 0.00052 R17 0.00094 R18 -0.00187 R19 0.00189 R20 -0.00402 R21 -0.00667 R22 -0.00676 R23 -0.00669 R24 0.00137 R25 -0.00654 R26 -0.01676 R27 0.00036 R28 0.00387 R29 0.00306 R30 0.00339 R31 -0.00075 R32 -0.00792 R33 -0.01064 R34 0.00283 R35 -0.01094 R36 0.00060 R37 0.00177 R38 0.00334 R39 0.00299 R40 -0.00567 R41 -0.00473 R42 -0.00746 R43 -0.00374 R44 0.00250 R45 -0.00221 R46 0.00182 R47 0.01476 R48 -0.00945 R49 -0.00761 R50 -0.02076 R51 0.00638 R52 -0.04596 R53 0.01510 R54 -0.01105 R55 0.00333 R56 0.01686 R57 -0.02129 R58 0.00175 R59 -0.02541 R60 -0.01222 R61 0.00032 R62 -0.00107 R63 -0.02024 R64 0.01389 R65 -0.02041 R66 0.01433 R67 -0.00330 R68 -0.00480 R69 -0.00514 R70 -0.00825 R71 0.00725 R72 -0.00283 R73 -0.00073 R74 -0.00718 R75 -0.00253 R76 -0.00893 R77 -0.00226 R78 0.01273 R79 -0.00647 R80 -0.01088 R81 0.03290 R82 0.02021 A1 -0.00088 A2 -0.00119 A3 0.00147 A4 -0.00479 A5 0.01201 A6 -0.00759 A7 0.00827 A8 0.00650 A9 -0.01603 A10 -0.00796 A11 -0.00559 A12 0.01346 A13 -0.00054 A14 -0.01444 A15 0.01518 A16 0.00358 A17 0.00229 A18 -0.00579 A19 0.00323 A20 0.00533 A21 -0.00867 A22 0.01811 A23 -0.01453 A24 -0.00377 A25 0.00448 A26 -0.00654 A27 0.00216 A28 0.00739 A29 -0.00661 A30 -0.00089 A31 0.00226 A32 -0.00489 A33 -0.00289 A34 0.00032 A35 -0.00374 A36 0.00847 A37 -0.00464 A38 -0.01317 A39 0.00686 A40 0.00085 A41 0.02362 A42 -0.01438 A43 0.01193 A44 0.01598 A45 -0.04594 A46 -0.01570 A47 0.00285 A48 0.03491 A49 0.02674 A50 0.01975 A51 0.00461 A52 -0.01922 A53 -0.03456 A54 0.00272 A55 0.00098 A56 -0.01126 A57 0.00278 A58 -0.02063 A59 0.02526 A60 0.00132 A61 0.00353 A62 0.01698 A63 -0.01196 A64 -0.00496 A65 0.00135 A66 -0.00613 A67 -0.02801 A68 -0.00806 A69 -0.00063 A70 0.00233 A71 0.01360 A72 0.02066 A73 -0.01798 A74 -0.00733 A75 0.03213 A76 0.06125 A77 0.00397 A78 -0.07200 A79 -0.02284 A80 -0.01784 A81 0.01372 A82 0.00288 A83 0.02584 A84 -0.00073 A85 0.00178 A86 0.00330 A87 0.04316 A88 -0.01451 A89 -0.01994 A90 -0.01041 A91 0.00188 A92 0.01391 A93 -0.05106 A94 -0.04866 A95 0.01814 A96 0.06617 A97 0.00151 A98 -0.00380 A99 0.00017 A100 0.00718 A101 -0.02225 A102 0.01056 A103 0.01573 A104 0.01395 A105 -0.02507 A106 -0.00714 A107 -0.00137 A108 -0.01985 A109 0.00635 A110 0.00703 A111 0.00712 A112 0.00481 A113 0.00637 A114 -0.00234 A115 -0.00631 A116 -0.00562 A117 -0.04081 A118 0.01782 A119 -0.02291 A120 0.05840 A121 0.00135 A122 -0.07861 A123 0.06267 A124 0.04703 A125 0.01907 A126 -0.00537 A127 -0.01552 A128 -0.01232 A129 0.00509 A130 0.01043 A131 -0.01343 A132 0.03313 A133 0.00274 A134 -0.01932 A135 0.04310 A136 -0.04626 A137 0.00175 A138 -0.04788 A139 -0.02647 A140 0.00032 A141 -0.03534 A142 0.11384 D1 0.02152 D2 -0.03417 D3 -0.02566 D4 0.02979 D5 0.02517 D6 -0.04373 D7 -0.04816 D8 -0.03416 D9 0.01965 D10 0.03364 D11 0.01812 D12 0.00641 D13 -0.02871 D14 -0.04042 D15 -0.02322 D16 -0.04169 D17 0.03636 D18 0.01789 D19 0.05161 D20 -0.00539 D21 0.00853 D22 0.02287 D23 0.01350 D24 -0.00645 D25 0.00160 D26 -0.01834 D27 0.00249 D28 0.02000 D29 0.04755 D30 -0.00993 D31 0.02901 D32 -0.02847 D33 0.00211 D34 -0.01102 D35 0.01013 D36 -0.00301 D37 0.01261 D38 0.01276 D39 0.01385 D40 0.00460 D41 0.00475 D42 0.00584 D43 -0.01285 D44 -0.03560 D45 -0.00054 D46 -0.02328 D47 0.02098 D48 0.03068 D49 -0.00517 D50 0.00453 D51 -0.02537 D52 0.00237 D53 0.00004 D54 0.02777 D55 -0.00677 D56 0.00295 D57 -0.01644 D58 -0.00672 D59 -0.00413 D60 -0.00283 D61 -0.00650 D62 0.00614 D63 0.00745 D64 0.00377 D65 0.02929 D66 -0.02884 D67 0.01987 D68 -0.03825 D69 0.01849 D70 -0.00672 D71 0.02021 D72 0.00162 D73 -0.02359 D74 0.00334 D75 -0.00466 D76 -0.02986 D77 -0.00293 D78 0.00140 D79 0.02273 D80 0.01291 D81 0.01231 D82 0.03364 D83 0.02382 D84 -0.00890 D85 0.01243 D86 0.00261 D87 -0.05171 D88 -0.03462 D89 -0.02962 D90 0.01445 D91 0.03982 D92 0.03816 D93 0.02929 D94 0.05466 D95 0.05300 D96 0.06283 D97 0.08820 D98 0.08653 D99 -0.05609 D100 -0.08594 D101 -0.05004 D102 -0.06785 D103 -0.09770 D104 -0.06180 D105 -0.07928 D106 -0.10913 D107 -0.07324 D108 -0.19677 D109 -0.21279 D110 -0.20569 D111 -0.04125 D112 -0.06141 D113 -0.01014 D114 -0.01127 D115 -0.03143 D116 0.01984 D117 -0.06049 D118 -0.08065 D119 -0.02938 D120 -0.01099 D121 -0.02514 D122 0.01712 D123 -0.05403 D124 -0.01550 D125 -0.03628 D126 -0.07060 D127 -0.03207 D128 -0.05285 D129 -0.05132 D130 -0.01279 D131 -0.03357 D132 0.05756 D133 0.03521 D134 0.04618 D135 0.09451 D136 0.08912 D137 0.04644 D138 0.08042 D139 0.07503 D140 0.03235 D141 0.08623 D142 0.08084 D143 0.03816 D144 -0.00752 D145 -0.00877 D146 -0.01758 D147 0.11651 D148 0.13693 D149 0.10297 D150 0.15742 D151 0.17784 D152 0.14388 D153 0.12379 D154 0.14421 D155 0.11025 D156 0.03565 D157 0.01022 D158 0.03235 D159 -0.10676 D160 -0.08850 D161 -0.09509 D162 -0.07683 D163 -0.10154 D164 -0.08328 D165 -0.01335 D166 -0.01049 D167 -0.04603 D168 0.08759 D169 0.05906 D170 0.04642 D171 0.01789 D172 0.08199 D173 0.05346 D174 0.02300 D175 0.02902 D176 0.00898 D177 -0.09052 D178 -0.10589 D179 -0.06781 D180 -0.10928 D181 -0.12626 D182 -0.13214 D183 0.00718 D184 0.01174 D185 0.01341 D186 -0.00775 D187 -0.00782 D188 0.00170 D189 0.02691 D190 0.03542 D191 0.07432 D192 -0.10764 D193 -0.06812 D194 -0.16971 D195 0.10735 D196 0.12465 D197 0.11934 D198 0.07320 D199 0.07782 D200 0.06933 D201 0.17649 D202 0.21656 D203 0.16339 D204 0.08680 D205 0.09624 D206 0.06489 D207 -0.03929 D208 -0.07261 D209 -0.00654 Cosine: 0.291 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.12072755 RMS(Int)= 0.00986390 Iteration 2 RMS(Cart)= 0.01625861 RMS(Int)= 0.00080299 Iteration 3 RMS(Cart)= 0.00053700 RMS(Int)= 0.00062290 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00062290 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062290 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05697 -0.00024 0.00000 0.00023 0.00023 2.05719 R2 2.04005 0.00020 0.00000 -0.00058 -0.00058 2.03947 R3 2.05314 -0.00032 0.00000 0.00010 0.00010 2.05325 R4 2.04856 -0.00039 0.00000 -0.00057 -0.00057 2.04799 R5 2.04972 0.00013 0.00000 0.00099 0.00099 2.05070 R6 2.08411 0.00009 0.00000 -0.00108 -0.00108 2.08303 R7 2.09222 0.00001 0.00000 0.00114 0.00114 2.09336 R8 2.07847 -0.00004 0.00000 -0.00111 -0.00111 2.07736 R9 2.07609 0.00059 0.00000 -0.00052 -0.00052 2.07557 R10 2.06741 -0.00013 0.00000 0.00028 0.00028 2.06768 R11 2.07728 -0.00047 0.00000 0.00048 0.00048 2.07776 R12 2.06909 -0.00032 0.00000 -0.00004 -0.00004 2.06905 R13 2.07783 0.00043 0.00000 0.00002 0.00002 2.07785 R14 2.06555 0.00018 0.00000 -0.00142 -0.00142 2.06413 R15 2.06754 0.00063 0.00000 0.00059 0.00059 2.06813 R16 2.06774 -0.00045 0.00000 0.00323 0.00323 2.07097 R17 2.06668 0.00031 0.00000 -0.00028 -0.00028 2.06640 R18 2.06483 -0.00000 0.00000 -0.00011 -0.00011 2.06472 R19 2.06426 -0.00005 0.00000 -0.00106 -0.00106 2.06320 R20 1.91094 -0.00038 0.00000 0.00030 0.00030 1.91124 R21 1.92428 -0.00018 0.00000 0.00061 0.00061 1.92488 R22 1.90807 0.00035 0.00000 -0.00243 -0.00243 1.90564 R23 1.90488 0.00026 0.00000 -0.00352 -0.00352 1.90136 R24 1.85134 -0.00005 0.00000 -0.00056 -0.00056 1.85078 R25 1.84804 -0.00011 0.00000 0.00092 0.00092 1.84896 R26 1.86217 0.00063 0.00000 -0.00191 -0.00191 1.86026 R27 2.53126 0.00004 0.00000 0.00075 0.00074 2.53201 R28 2.53187 -0.00046 0.00000 -0.00188 -0.00189 2.52998 R29 2.46719 0.00093 0.00000 -0.00261 -0.00263 2.46457 R30 2.61840 0.00144 0.00000 0.00452 0.00452 2.62292 R31 2.63488 -0.00026 0.00000 0.00102 0.00106 2.63594 R32 2.67271 0.00046 0.00000 0.00069 0.00070 2.67341 R33 2.62366 -0.00005 0.00000 0.00411 0.00411 2.62777 R34 2.52412 -0.00005 0.00000 0.00011 0.00012 2.52424 R35 2.63274 -0.00033 0.00000 0.00110 0.00111 2.63384 R36 2.54925 0.00025 0.00000 -0.00045 -0.00046 2.54879 R37 2.55986 -0.00194 0.00000 0.00287 0.00287 2.56273 R38 2.52784 -0.00029 0.00000 -0.00041 -0.00036 2.52748 R39 2.85617 -0.00002 0.00000 -0.00258 -0.00331 2.85286 R40 2.64700 0.00302 0.00000 0.00022 0.00101 2.64801 R41 2.55554 -0.00116 0.00000 -0.00050 -0.00048 2.55506 R42 2.60088 0.00154 0.00000 0.00162 0.00241 2.60329 R43 2.79531 0.00257 0.00000 -0.00125 -0.00125 2.79407 R44 2.87144 0.00044 0.00000 -0.00187 -0.00266 2.86878 R45 2.60101 0.00156 0.00000 -0.01374 -0.01374 2.58728 R46 2.32884 -0.00144 0.00000 0.00254 0.00254 2.33138 R47 2.92895 0.00186 0.00000 -0.01294 -0.01294 2.91601 R48 2.90288 0.00023 0.00000 0.00304 0.00306 2.90594 R49 2.65731 -0.00040 0.00000 0.00633 0.00633 2.66364 R50 2.93155 -0.00166 0.00000 0.00044 0.00044 2.93199 R51 2.90711 -0.00054 0.00000 -0.00232 -0.00227 2.90484 R52 2.65593 0.00063 0.00000 0.00128 0.00128 2.65721 R53 2.89967 0.00017 0.00000 0.00401 0.00397 2.90365 R54 2.71867 -0.00179 0.00000 0.00025 0.00025 2.71892 R55 2.94912 -0.00011 0.00000 0.00015 0.00009 2.94921 R56 2.66439 0.00123 0.00000 -0.00220 -0.00220 2.66219 R57 2.88613 0.00007 0.00000 -0.00741 -0.00741 2.87872 R58 2.72063 0.00006 0.00000 0.00455 0.00456 2.72520 R59 2.85758 0.00059 0.00000 -0.00182 -0.00182 2.85576 R60 2.69196 -0.00027 0.00000 -0.00096 -0.00093 2.69103 R61 2.72577 -0.00044 0.00000 0.00306 0.00306 2.72883 R62 2.70510 0.00018 0.00000 0.00319 0.00317 2.70827 R63 2.70874 0.00234 0.00000 -0.00470 -0.00470 2.70403 R64 2.72877 -0.00008 0.00000 -0.00389 -0.00392 2.72484 R65 2.73112 -0.00098 0.00000 -0.00925 -0.00925 2.72188 R66 2.75914 -0.00135 0.00000 0.00494 0.00494 2.76408 R67 3.02583 0.00046 0.00000 0.00173 0.00173 3.02756 R68 1.83818 -0.00050 0.00000 0.00113 0.00113 1.83931 R69 3.03500 0.00103 0.00000 0.00100 0.00100 3.03600 R70 1.83701 0.00012 0.00000 -0.00011 -0.00011 1.83691 R71 3.01157 0.00052 0.00000 0.00056 0.00056 3.01213 R72 1.83502 0.00104 0.00000 0.00015 0.00015 1.83516 R73 3.02032 0.00223 0.00000 -0.00775 -0.00775 3.01257 R74 1.83406 0.00104 0.00000 -0.00121 -0.00121 1.83285 R75 2.81142 -0.00036 0.00000 -0.00180 -0.00180 2.80962 R76 2.80320 0.00170 0.00000 0.00436 0.00436 2.80756 R77 2.78686 0.00071 0.00000 -0.00213 -0.00213 2.78473 R78 3.02533 0.00077 0.00000 0.00587 0.00587 3.03120 R79 3.05281 -0.00461 0.00000 0.01232 0.01232 3.06513 R80 3.00951 -0.00215 0.00000 0.00352 0.00352 3.01303 R81 3.01553 0.00783 0.00000 -0.03240 -0.03240 2.98312 R82 3.12494 0.00019 0.00000 0.00574 0.00574 3.13068 A1 2.02116 0.00001 0.00000 -0.00025 -0.00024 2.02092 A2 2.01235 0.00012 0.00000 0.00122 0.00123 2.01359 A3 2.24960 -0.00013 0.00000 -0.00094 -0.00096 2.24863 A4 2.16320 0.00035 0.00000 -0.00041 -0.00045 2.16275 A5 2.13718 -0.00004 0.00000 -0.00075 -0.00079 2.13639 A6 1.98279 -0.00031 0.00000 0.00109 0.00108 1.98387 A7 2.02939 -0.00032 0.00000 -0.00150 -0.00159 2.02781 A8 1.92969 0.00035 0.00000 -0.00319 -0.00324 1.92645 A9 2.32378 -0.00003 0.00000 0.00527 0.00514 2.32892 A10 2.21818 0.00018 0.00000 0.00120 0.00117 2.21935 A11 1.83959 0.00042 0.00000 0.00330 0.00332 1.84291 A12 2.22538 -0.00060 0.00000 -0.00460 -0.00467 2.22071 A13 2.05958 0.00006 0.00000 0.00023 0.00023 2.05981 A14 2.14643 0.00052 0.00000 0.00267 0.00267 2.14910 A15 2.07711 -0.00058 0.00000 -0.00295 -0.00296 2.07416 A16 2.06810 -0.00013 0.00000 0.00054 0.00052 2.06862 A17 2.06515 0.00027 0.00000 0.00238 0.00237 2.06751 A18 2.14989 -0.00014 0.00000 -0.00303 -0.00306 2.14683 A19 2.12874 0.00039 0.00000 -0.01030 -0.01115 2.11759 A20 2.00993 0.00029 0.00000 0.00338 0.00254 2.01246 A21 2.14447 -0.00068 0.00000 0.00713 0.00857 2.15304 A22 2.08072 0.00030 0.00000 -0.00293 -0.00372 2.07700 A23 2.03740 -0.00031 0.00000 0.00270 0.00189 2.03928 A24 2.16503 0.00000 0.00000 0.00011 0.00162 2.16665 A25 2.02854 -0.00078 0.00000 0.00567 0.00569 2.03423 A26 2.12491 -0.00022 0.00000 0.00320 0.00311 2.12802 A27 2.12968 0.00101 0.00000 -0.00876 -0.00874 2.12094 A28 2.01558 0.00086 0.00000 -0.00120 -0.00124 2.01433 A29 2.16319 -0.00119 0.00000 0.00090 0.00085 2.16404 A30 2.10434 0.00033 0.00000 0.00051 0.00046 2.10481 A31 1.83156 0.00020 0.00000 0.00045 0.00032 1.83187 A32 1.92236 -0.00050 0.00000 0.00164 0.00189 1.92426 A33 1.93296 -0.00030 0.00000 0.00208 0.00237 1.93533 A34 1.91200 -0.00006 0.00000 0.00571 0.00613 1.91813 A35 1.94216 -0.00046 0.00000 -0.00411 -0.00372 1.93844 A36 1.92107 0.00106 0.00000 -0.00535 -0.00650 1.91457 A37 1.93162 0.00032 0.00000 -0.00338 -0.00342 1.92820 A38 1.96058 -0.00039 0.00000 0.00885 0.00889 1.96947 A39 1.94439 0.00003 0.00000 -0.00364 -0.00367 1.94072 A40 1.77241 -0.00044 0.00000 0.00505 0.00502 1.77743 A41 1.95826 0.00025 0.00000 -0.00497 -0.00497 1.95329 A42 1.89003 0.00018 0.00000 -0.00097 -0.00097 1.88906 A43 1.90323 -0.00008 0.00000 -0.00357 -0.00355 1.89968 A44 1.90339 -0.00031 0.00000 -0.00165 -0.00165 1.90175 A45 1.87889 0.00078 0.00000 -0.00273 -0.00277 1.87612 A46 1.75057 0.00084 0.00000 -0.00217 -0.00229 1.74828 A47 1.99345 -0.00057 0.00000 -0.00229 -0.00227 1.99118 A48 2.02914 -0.00068 0.00000 0.01182 0.01187 2.04102 A49 1.92591 0.00001 0.00000 -0.00255 -0.00253 1.92338 A50 1.94784 -0.00005 0.00000 -0.00041 -0.00041 1.94743 A51 1.88944 0.00015 0.00000 0.00374 0.00369 1.89312 A52 1.80281 -0.00005 0.00000 0.00645 0.00638 1.80919 A53 2.00705 0.00019 0.00000 -0.01153 -0.01153 1.99552 A54 1.89042 -0.00026 0.00000 0.00444 0.00452 1.89494 A55 1.95772 0.00047 0.00000 -0.00472 -0.00467 1.95305 A56 1.93968 0.00070 0.00000 -0.00184 -0.00181 1.93787 A57 1.94368 -0.00033 0.00000 -0.00294 -0.00298 1.94070 A58 1.80187 -0.00052 0.00000 -0.00322 -0.00342 1.79845 A59 1.93347 -0.00055 0.00000 0.00182 0.00184 1.93531 A60 1.88128 0.00023 0.00000 0.01163 0.01168 1.89296 A61 1.89927 0.00075 0.00000 -0.00631 -0.00637 1.89290 A62 1.91362 0.00041 0.00000 0.00533 0.00534 1.91896 A63 1.89016 -0.00067 0.00000 -0.00333 -0.00336 1.88679 A64 1.99645 -0.00130 0.00000 0.00848 0.00851 2.00496 A65 1.86551 -0.00000 0.00000 -0.00640 -0.00646 1.85905 A66 1.89576 0.00080 0.00000 0.00139 0.00143 1.89718 A67 1.88524 0.00060 0.00000 0.00546 0.00545 1.89069 A68 1.90560 0.00000 0.00000 -0.00506 -0.00510 1.90050 A69 1.92937 -0.00047 0.00000 -0.00343 -0.00343 1.92594 A70 2.00409 -0.00188 0.00000 0.00647 0.00653 2.01062 A71 1.79749 -0.00004 0.00000 -0.00082 -0.00087 1.79662 A72 1.93929 0.00177 0.00000 -0.00238 -0.00238 1.93691 A73 1.92689 -0.00062 0.00000 0.00054 0.00055 1.92744 A74 1.86211 -0.00058 0.00000 -0.00178 -0.00180 1.86031 A75 1.91934 0.00055 0.00000 -0.00493 -0.00489 1.91444 A76 2.00727 0.00227 0.00000 -0.00270 -0.00266 2.00461 A77 1.82901 -0.00031 0.00000 -0.00127 -0.00138 1.82763 A78 1.91930 -0.00132 0.00000 0.01006 0.01010 1.92940 A79 1.87506 0.00006 0.00000 0.00635 0.00637 1.88143 A80 1.87260 0.00032 0.00000 0.00368 0.00366 1.87627 A81 1.91917 -0.00030 0.00000 -0.00971 -0.00967 1.90950 A82 2.03211 -0.00054 0.00000 -0.01525 -0.01513 2.01697 A83 1.84922 0.00053 0.00000 0.00013 -0.00002 1.84920 A84 1.91428 -0.00007 0.00000 0.01415 0.01421 1.92849 A85 1.90079 0.00025 0.00000 -0.00598 -0.00596 1.89483 A86 1.92267 0.00048 0.00000 -0.01072 -0.01070 1.91197 A87 1.85268 0.00048 0.00000 0.01275 0.01272 1.86540 A88 1.96814 -0.00089 0.00000 0.01144 0.01146 1.97960 A89 1.90594 -0.00041 0.00000 0.00013 0.00014 1.90608 A90 1.90998 0.00017 0.00000 -0.00743 -0.00743 1.90255 A91 1.91174 -0.00014 0.00000 0.00105 0.00105 1.91279 A92 1.92642 0.00223 0.00000 -0.00074 -0.00074 1.92568 A93 1.85891 0.00052 0.00000 -0.00534 -0.00533 1.85357 A94 1.92172 -0.00153 0.00000 -0.00168 -0.00169 1.92003 A95 1.91216 0.00058 0.00000 0.00285 0.00285 1.91500 A96 1.93187 -0.00157 0.00000 0.00381 0.00381 1.93568 A97 1.93624 0.00015 0.00000 -0.00012 -0.00012 1.93612 A98 2.07280 0.00007 0.00000 0.00177 0.00173 2.07453 A99 1.82980 -0.00020 0.00000 0.00160 0.00164 1.83144 A100 1.84257 -0.00026 0.00000 -0.00290 -0.00292 1.83965 A101 2.24025 0.00208 0.00000 0.00504 0.00490 2.24514 A102 2.16362 -0.00176 0.00000 -0.00747 -0.00752 2.15611 A103 2.04989 0.00000 0.00000 -0.01199 -0.01597 2.03392 A104 2.09850 0.00244 0.00000 -0.01746 -0.02452 2.07399 A105 2.11729 -0.00243 0.00000 -0.00618 -0.01375 2.10354 A106 2.04940 0.00063 0.00000 -0.00851 -0.00850 2.04090 A107 2.02992 -0.00067 0.00000 0.00425 0.00425 2.03417 A108 2.08045 -0.00002 0.00000 0.00357 0.00357 2.08401 A109 2.05660 -0.00038 0.00000 0.01881 0.01569 2.07229 A110 2.02483 0.00020 0.00000 0.01547 0.01245 2.03728 A111 2.13287 0.00002 0.00000 0.01567 0.01265 2.14553 A112 1.94821 -0.00042 0.00000 0.00071 0.00071 1.94892 A113 1.95774 -0.00016 0.00000 -0.00371 -0.00371 1.95403 A114 1.98814 -0.00222 0.00000 -0.00437 -0.00437 1.98377 A115 1.91210 0.00047 0.00000 -0.00733 -0.00733 1.90477 A116 1.94655 0.00050 0.00000 0.00479 0.00464 1.95119 A117 1.87284 -0.00055 0.00000 0.00720 0.00701 1.87985 A118 1.86312 0.00032 0.00000 -0.00015 -0.00015 1.86296 A119 1.90758 -0.00005 0.00000 0.00600 0.00600 1.91358 A120 1.93172 -0.00201 0.00000 -0.00165 -0.00165 1.93007 A121 2.11115 0.00182 0.00000 -0.02117 -0.02117 2.08997 A122 2.09541 -0.00422 0.00000 -0.01912 -0.01912 2.07629 A123 2.10980 -0.00533 0.00000 -0.01516 -0.01516 2.09464 A124 2.25493 -0.00442 0.00000 0.02465 0.02465 2.27957 A125 1.80856 -0.00006 0.00000 0.00105 0.00104 1.80961 A126 2.01211 0.00006 0.00000 0.00039 0.00039 2.01250 A127 1.78691 0.00015 0.00000 0.00282 0.00282 1.78973 A128 2.02689 -0.00030 0.00000 0.00198 0.00198 2.02887 A129 1.77996 -0.00024 0.00000 -0.00016 -0.00016 1.77980 A130 2.01554 0.00037 0.00000 -0.00555 -0.00555 2.00998 A131 1.99307 0.00113 0.00000 -0.00208 -0.00209 1.99098 A132 1.86054 0.00112 0.00000 -0.00070 -0.00073 1.85981 A133 1.78321 -0.00218 0.00000 0.00437 0.00436 1.78757 A134 2.01988 -0.00192 0.00000 -0.00566 -0.00566 2.01422 A135 1.99189 0.00039 0.00000 -0.00289 -0.00289 1.98901 A136 1.78887 0.00149 0.00000 0.00912 0.00912 1.79799 A137 2.04899 -0.00042 0.00000 0.00484 0.00486 2.05385 A138 1.76453 0.00302 0.00000 -0.00608 -0.00607 1.75846 A139 1.72720 0.00021 0.00000 0.00784 0.00784 1.73504 A140 2.07710 -0.00111 0.00000 0.00634 0.00633 2.08343 A141 1.98909 0.00118 0.00000 -0.00962 -0.00962 1.97947 A142 1.80707 -0.00282 0.00000 -0.00340 -0.00339 1.80368 D1 3.13497 -0.00020 0.00000 0.00842 0.00844 -3.13977 D2 -0.02051 0.00003 0.00000 0.01107 0.01107 -0.00943 D3 3.13933 0.00014 0.00000 -0.00172 -0.00170 3.13762 D4 0.01156 -0.00008 0.00000 -0.00435 -0.00432 0.00724 D5 -3.11315 0.00010 0.00000 0.01484 0.01486 -3.09828 D6 0.02249 0.00013 0.00000 0.00132 0.00131 0.02380 D7 3.10997 -0.00010 0.00000 -0.01784 -0.01787 3.09210 D8 0.25159 0.00011 0.00000 0.00379 0.00384 0.25544 D9 -0.02577 -0.00013 0.00000 -0.00454 -0.00454 -0.03032 D10 -2.88415 0.00008 0.00000 0.01708 0.01717 -2.86698 D11 0.02618 0.00008 0.00000 -0.01312 -0.01306 0.01313 D12 -3.12268 0.00007 0.00000 -0.02672 -0.02668 3.13382 D13 -3.13891 0.00000 0.00000 0.00831 0.00831 -3.13060 D14 -0.00459 -0.00000 0.00000 -0.00528 -0.00532 -0.00990 D15 -0.03409 -0.00012 0.00000 0.01941 0.01937 -0.01472 D16 3.11970 -0.00011 0.00000 0.02424 0.02424 -3.13924 D17 3.13766 -0.00003 0.00000 -0.00792 -0.00803 3.12963 D18 0.00826 -0.00002 0.00000 -0.00309 -0.00316 0.00510 D19 -0.01054 -0.00008 0.00000 0.00255 0.00257 -0.00797 D20 3.10217 -0.00018 0.00000 0.02873 0.02881 3.13098 D21 0.00004 -0.00003 0.00000 -0.00151 -0.00156 -0.00152 D22 -3.13271 -0.00003 0.00000 0.01497 0.01488 -3.11783 D23 0.01704 0.00008 0.00000 0.00568 0.00570 0.02274 D24 2.89124 0.00065 0.00000 -0.01221 -0.01210 2.87913 D25 -3.13187 0.00008 0.00000 -0.00796 -0.00791 -3.13977 D26 -0.25767 0.00065 0.00000 -0.02584 -0.02571 -0.28338 D27 0.01798 0.00013 0.00000 -0.01195 -0.01198 0.00600 D28 -3.13532 0.00013 0.00000 -0.01655 -0.01660 3.13127 D29 -2.92183 -0.00072 0.00000 0.03286 0.03285 -2.88898 D30 -0.30621 -0.00064 0.00000 0.02895 0.02893 -0.27728 D31 0.23208 -0.00071 0.00000 0.03772 0.03774 0.26982 D32 2.84770 -0.00064 0.00000 0.03381 0.03382 2.88152 D33 0.00455 0.00028 0.00000 -0.01403 -0.01405 -0.00950 D34 3.13558 0.00005 0.00000 0.01146 0.01156 -3.13605 D35 3.13523 0.00049 0.00000 -0.02622 -0.02627 3.10896 D36 -0.01693 0.00027 0.00000 -0.00073 -0.00066 -0.01759 D37 -0.90349 0.00006 0.00000 0.03202 0.03187 -0.87162 D38 1.10258 -0.00001 0.00000 0.03674 0.03685 1.13943 D39 -3.03973 0.00007 0.00000 0.03188 0.03198 -3.00775 D40 2.24900 -0.00015 0.00000 0.04420 0.04409 2.29309 D41 -2.02812 -0.00022 0.00000 0.04892 0.04907 -1.97905 D42 0.11277 -0.00014 0.00000 0.04406 0.04419 0.15696 D43 3.02555 -0.00022 0.00000 -0.02934 -0.02883 2.99672 D44 0.08126 -0.00001 0.00000 0.16973 0.16914 0.25040 D45 -0.10614 -0.00001 0.00000 -0.05316 -0.05295 -0.15909 D46 -3.05043 0.00020 0.00000 0.14592 0.14502 -2.90541 D47 0.00492 -0.00007 0.00000 -0.00950 -0.00979 -0.00487 D48 3.13545 0.00015 0.00000 0.00193 0.00161 3.13706 D49 3.13719 0.00008 0.00000 -0.02490 -0.02519 3.11201 D50 -0.01546 0.00030 0.00000 -0.01347 -0.01379 -0.02925 D51 -3.02812 -0.00010 0.00000 0.04513 0.04489 -2.98323 D52 -0.08608 0.00027 0.00000 -0.15757 -0.15793 -0.24401 D53 0.12259 -0.00026 0.00000 0.06021 0.06001 0.18259 D54 3.06463 0.00011 0.00000 -0.14250 -0.14281 2.92181 D55 -3.10682 -0.00020 0.00000 0.00997 0.00991 -3.09691 D56 0.04824 0.00011 0.00000 -0.00704 -0.00710 0.04114 D57 0.04587 -0.00041 0.00000 -0.00158 -0.00152 0.04435 D58 -3.08225 -0.00010 0.00000 -0.01859 -0.01853 -3.10079 D59 -2.22685 -0.00003 0.00000 -0.03730 -0.03714 -2.26400 D60 2.02613 0.00019 0.00000 -0.03662 -0.03671 1.98942 D61 -0.09689 -0.00015 0.00000 -0.03745 -0.03757 -0.13446 D62 0.90303 0.00019 0.00000 -0.02511 -0.02509 0.87795 D63 -1.12717 0.00041 0.00000 -0.02444 -0.02466 -1.15182 D64 3.03300 0.00007 0.00000 -0.02527 -0.02552 3.00748 D65 3.01767 -0.00019 0.00000 0.03808 0.03842 3.05609 D66 0.27516 0.00034 0.00000 -0.10428 -0.10461 0.17055 D67 -0.13690 -0.00050 0.00000 0.05448 0.05481 -0.08209 D68 -2.87941 0.00004 0.00000 -0.08788 -0.08822 -2.96763 D69 -0.58610 0.00008 0.00000 -0.00358 -0.00359 -0.58969 D70 -2.67025 0.00017 0.00000 -0.00548 -0.00545 -2.67570 D71 1.55695 0.00043 0.00000 -0.00918 -0.00914 1.54781 D72 1.49869 -0.00047 0.00000 0.00794 0.00794 1.50663 D73 -0.58546 -0.00039 0.00000 0.00604 0.00608 -0.57938 D74 -2.64144 -0.00013 0.00000 0.00234 0.00239 -2.63905 D75 -2.76988 -0.00039 0.00000 0.00750 0.00747 -2.76242 D76 1.42915 -0.00031 0.00000 0.00559 0.00560 1.43475 D77 -0.62683 -0.00005 0.00000 0.00190 0.00191 -0.62491 D78 -1.75382 -0.00028 0.00000 0.00059 0.00062 -1.75320 D79 0.39271 -0.00008 0.00000 0.00867 0.00868 0.40139 D80 2.49170 0.00012 0.00000 0.01115 0.01115 2.50285 D81 2.46528 -0.00023 0.00000 -0.00237 -0.00237 2.46290 D82 -1.67138 -0.00003 0.00000 0.00571 0.00569 -1.66569 D83 0.42761 0.00017 0.00000 0.00819 0.00816 0.43576 D84 0.40095 -0.00038 0.00000 0.00119 0.00121 0.40216 D85 2.54748 -0.00018 0.00000 0.00927 0.00927 2.55676 D86 -1.63672 0.00003 0.00000 0.01175 0.01174 -1.62497 D87 -0.81216 -0.00078 0.00000 0.04770 0.04769 -0.76447 D88 1.36458 -0.00014 0.00000 0.03667 0.03669 1.40126 D89 -2.97666 -0.00043 0.00000 0.03961 0.03959 -2.93708 D90 0.59501 0.00045 0.00000 0.02197 0.02198 0.61699 D91 -1.49460 -0.00030 0.00000 0.02849 0.02849 -1.46611 D92 2.77886 -0.00005 0.00000 0.01595 0.01598 2.79484 D93 2.59245 0.00046 0.00000 0.01785 0.01784 2.61029 D94 0.50283 -0.00029 0.00000 0.02437 0.02435 0.52718 D95 -1.50690 -0.00004 0.00000 0.01183 0.01184 -1.49505 D96 -1.50753 -0.00011 0.00000 0.02959 0.02957 -1.47796 D97 2.68604 -0.00087 0.00000 0.03610 0.03608 2.72212 D98 0.67631 -0.00061 0.00000 0.02357 0.02357 0.69988 D99 -3.00825 -0.00009 0.00000 -0.01335 -0.01339 -3.02164 D100 -0.87748 -0.00091 0.00000 -0.01143 -0.01143 -0.88891 D101 1.23318 0.00021 0.00000 -0.01138 -0.01138 1.22179 D102 1.27763 -0.00028 0.00000 -0.00777 -0.00780 1.26983 D103 -2.87478 -0.00110 0.00000 -0.00585 -0.00585 -2.88063 D104 -0.76413 0.00002 0.00000 -0.00580 -0.00580 -0.76993 D105 -0.88099 0.00020 0.00000 -0.00985 -0.00987 -0.89086 D106 1.24978 -0.00062 0.00000 -0.00792 -0.00791 1.24187 D107 -2.92275 0.00050 0.00000 -0.00788 -0.00786 -2.93061 D108 2.38393 -0.00060 0.00000 -0.02171 -0.02171 2.36222 D109 -1.78320 -0.00051 0.00000 -0.02969 -0.02964 -1.81284 D110 0.24379 -0.00033 0.00000 -0.02558 -0.02562 0.21817 D111 2.69596 0.00020 0.00000 -0.01576 -0.01573 2.68023 D112 0.58807 -0.00017 0.00000 -0.01191 -0.01191 0.57616 D113 -1.52133 0.00036 0.00000 -0.02201 -0.02200 -1.54333 D114 -1.51826 0.00016 0.00000 -0.01522 -0.01521 -1.53347 D115 2.65703 -0.00022 0.00000 -0.01138 -0.01139 2.64564 D116 0.54763 0.00032 0.00000 -0.02147 -0.02148 0.52615 D117 0.61768 0.00022 0.00000 -0.02294 -0.02292 0.59476 D118 -1.49021 -0.00016 0.00000 -0.01910 -0.01910 -1.50931 D119 2.68357 0.00038 0.00000 -0.02919 -0.02919 2.65438 D120 1.16414 0.00007 0.00000 -0.04755 -0.04756 1.11657 D121 -0.99834 -0.00019 0.00000 -0.03895 -0.03898 -1.03732 D122 -3.00427 -0.00005 0.00000 -0.04325 -0.04321 -3.04747 D123 2.03938 -0.00021 0.00000 -0.01754 -0.01750 2.02188 D124 -0.05966 -0.00031 0.00000 -0.01715 -0.01713 -0.07679 D125 -2.19287 -0.00027 0.00000 -0.02561 -0.02560 -2.21847 D126 -2.14182 0.00039 0.00000 -0.02594 -0.02589 -2.16771 D127 2.04232 0.00029 0.00000 -0.02555 -0.02552 2.01680 D128 -0.09090 0.00033 0.00000 -0.03401 -0.03399 -0.12489 D129 -0.09500 -0.00039 0.00000 -0.02042 -0.02041 -0.11541 D130 -2.19404 -0.00049 0.00000 -0.02004 -0.02004 -2.21409 D131 1.95593 -0.00044 0.00000 -0.02849 -0.02851 1.92742 D132 1.51862 -0.00016 0.00000 -0.00348 -0.00348 1.51514 D133 -0.67312 -0.00011 0.00000 0.00352 0.00345 -0.66967 D134 -2.63264 0.00065 0.00000 0.00011 0.00018 -2.63246 D135 0.88469 -0.00019 0.00000 -0.00576 -0.00573 0.87896 D136 3.01225 -0.00015 0.00000 -0.01328 -0.01327 2.99897 D137 -1.14589 -0.00115 0.00000 -0.01069 -0.01069 -1.15659 D138 -1.25406 -0.00056 0.00000 -0.00763 -0.00762 -1.26168 D139 0.87349 -0.00052 0.00000 -0.01514 -0.01516 0.85833 D140 2.99854 -0.00152 0.00000 -0.01255 -0.01258 2.98596 D141 2.94707 -0.00029 0.00000 -0.00591 -0.00588 2.94118 D142 -1.20857 -0.00025 0.00000 -0.01343 -0.01342 -1.22199 D143 0.91648 -0.00125 0.00000 -0.01083 -0.01085 0.90563 D144 -2.13812 -0.00063 0.00000 -0.00947 -0.00948 -2.14760 D145 -0.09442 -0.00009 0.00000 -0.02193 -0.02195 -0.11637 D146 2.06789 -0.00119 0.00000 -0.01474 -0.01476 2.05313 D147 -2.72466 -0.00051 0.00000 -0.02848 -0.02849 -2.75316 D148 1.44577 -0.00079 0.00000 -0.02821 -0.02822 1.41754 D149 -0.67107 0.00054 0.00000 -0.03317 -0.03319 -0.70426 D150 1.43882 0.00001 0.00000 -0.03623 -0.03623 1.40258 D151 -0.67394 -0.00027 0.00000 -0.03596 -0.03596 -0.70990 D152 -2.79078 0.00106 0.00000 -0.04092 -0.04093 -2.83171 D153 -0.59214 0.00006 0.00000 -0.03776 -0.03773 -0.62987 D154 -2.70490 -0.00022 0.00000 -0.03749 -0.03746 -2.74236 D155 1.46145 0.00110 0.00000 -0.04245 -0.04243 1.41903 D156 -1.26439 -0.00094 0.00000 -0.01948 -0.01952 -1.28391 D157 0.74582 -0.00047 0.00000 -0.01510 -0.01518 0.73064 D158 2.90013 -0.00181 0.00000 -0.00913 -0.00918 2.89095 D159 -2.91234 -0.00062 0.00000 0.00135 0.00134 -2.91100 D160 0.55981 -0.00075 0.00000 0.02539 0.02541 0.58522 D161 -0.76936 -0.00036 0.00000 -0.00107 -0.00104 -0.77040 D162 2.70280 -0.00049 0.00000 0.02298 0.02303 2.72583 D163 1.28991 -0.00022 0.00000 0.00278 0.00272 1.29264 D164 -1.52112 -0.00034 0.00000 0.02683 0.02680 -1.49432 D165 1.78222 -0.00093 0.00000 0.02658 0.02658 1.80880 D166 -0.28878 -0.00030 0.00000 0.02911 0.02912 -0.25965 D167 -2.45537 -0.00210 0.00000 0.02746 0.02745 -2.42792 D168 -3.04830 -0.00032 0.00000 -0.09312 -0.09247 -3.14078 D169 0.29834 -0.00041 0.00000 0.11450 0.11391 0.41225 D170 -0.94795 -0.00036 0.00000 -0.09205 -0.09135 -1.03929 D171 2.39869 -0.00045 0.00000 0.11557 0.11504 2.51373 D172 1.15078 -0.00010 0.00000 -0.09153 -0.09103 1.05976 D173 -1.78577 -0.00019 0.00000 0.11609 0.11536 -1.67041 D174 1.61494 0.00016 0.00000 0.03357 0.03361 1.64854 D175 -0.40626 -0.00004 0.00000 0.03084 0.03091 -0.37534 D176 -2.61296 0.00032 0.00000 0.04075 0.04075 -2.57220 D177 2.53293 -0.00093 0.00000 -0.00201 -0.00197 2.53095 D178 0.48629 -0.00127 0.00000 -0.00195 -0.00196 0.48433 D179 -1.67576 0.00000 0.00000 -0.01142 -0.01145 -1.68721 D180 -2.04343 -0.00247 0.00000 -0.01412 -0.01412 -2.05755 D181 0.02278 -0.00203 0.00000 -0.01438 -0.01438 0.00840 D182 2.14526 -0.00458 0.00000 -0.01212 -0.01211 2.13315 D183 2.76865 -0.00020 0.00000 -0.00599 -0.00599 2.76266 D184 0.53459 0.00019 0.00000 -0.00965 -0.00965 0.52493 D185 -1.66832 -0.00043 0.00000 -0.00497 -0.00496 -1.67329 D186 -1.54331 -0.00001 0.00000 0.01224 0.01224 -1.53108 D187 0.68156 -0.00018 0.00000 0.01494 0.01495 0.69650 D188 2.88840 -0.00009 0.00000 0.00897 0.00897 2.89737 D189 2.19993 -0.00253 0.00000 -0.31262 -0.31261 1.88732 D190 -0.05319 -0.00175 0.00000 -0.30297 -0.30298 -0.35617 D191 -1.92370 -0.00290 0.00000 -0.31435 -0.31436 -2.23806 D192 -0.08651 -0.00026 0.00000 -0.01620 -0.01621 -0.10272 D193 -2.37590 -0.00108 0.00000 -0.02288 -0.02289 -2.39879 D194 2.06057 0.00114 0.00000 -0.01995 -0.01993 2.04063 D195 -2.90218 -0.00106 0.00000 0.08649 0.08649 -2.81569 D196 -1.03390 -0.00115 0.00000 0.08838 0.08837 -0.94553 D197 1.18032 -0.00148 0.00000 0.08732 0.08732 1.26765 D198 1.79862 -0.00016 0.00000 -0.09509 -0.09509 1.70354 D199 -0.43889 -0.00118 0.00000 -0.08741 -0.08742 -0.52631 D200 -2.61809 -0.00162 0.00000 -0.08709 -0.08708 -2.70516 D201 2.82514 -0.00043 0.00000 0.08621 0.08621 2.91135 D202 0.55329 -0.00176 0.00000 0.08047 0.08046 0.63375 D203 -1.67515 -0.00005 0.00000 0.09190 0.09191 -1.58324 D204 -2.60875 -0.00050 0.00000 -0.01370 -0.01368 -2.62243 D205 -0.44841 -0.00037 0.00000 -0.01489 -0.01489 -0.46330 D206 1.74910 -0.00147 0.00000 -0.01718 -0.01719 1.73191 D207 -3.02020 -0.00198 0.00000 0.02054 0.02055 -2.99964 D208 -0.83077 -0.00175 0.00000 0.02665 0.02661 -0.80416 D209 1.45143 -0.00460 0.00000 0.02545 0.02547 1.47690 Item Value Threshold Converged? Maximum Force 0.007834 0.002500 NO RMS Force 0.001039 0.001667 YES Maximum Displacement 0.847815 0.010000 NO RMS Displacement 0.121968 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.102874 -3.893622 -4.311681 2 1 0 -2.019603 -0.766009 1.317527 3 1 0 7.309870 -0.071576 3.652212 4 1 0 5.024436 -0.060663 2.856532 5 1 0 6.155252 -1.372970 -0.955346 6 1 0 9.072342 -0.248662 1.814824 7 1 0 8.650175 -1.883497 2.285604 8 1 0 -5.715234 1.482572 0.951741 9 1 0 2.822436 0.603599 2.750342 10 1 0 -4.170353 -0.296399 1.299833 11 1 0 3.313063 -1.679272 2.198046 12 1 0 -4.907490 2.099435 -1.654965 13 1 0 1.956903 0.887707 -0.166556 14 1 0 -4.539611 -1.314604 -1.556539 15 1 0 4.016574 -0.989848 -0.511986 16 1 0 -4.057429 3.465956 0.162586 17 1 0 -3.079314 2.142976 0.835523 18 1 0 3.272855 3.051651 1.488370 19 1 0 1.505263 2.810169 1.545226 20 1 0 1.795687 -4.196062 -2.161271 21 1 0 1.670539 -3.316752 -0.676373 22 1 0 10.651271 -2.061437 -0.997256 23 1 0 10.298986 -1.731090 0.667546 24 1 0 -7.351877 0.459149 -0.134893 25 1 0 0.362094 0.484607 1.518543 26 1 0 1.141227 -1.736794 0.891286 27 6 0 -1.768800 -3.512499 -3.348233 28 6 0 -1.831091 -1.377064 0.448139 29 6 0 -0.876744 -2.619704 -1.005937 30 6 0 -2.136269 -2.325113 -1.527946 31 6 0 -0.044007 -3.435488 -1.807459 32 6 0 7.094962 -0.437154 2.651854 33 6 0 5.827773 -0.420406 2.224279 34 6 0 6.447137 -1.169187 0.069789 35 6 0 7.754388 -1.245055 0.406632 36 6 0 8.694843 -1.613491 -0.673149 37 6 0 8.236892 -0.967725 1.819036 38 6 0 -5.479280 0.909328 0.043910 39 6 0 2.281583 0.247582 1.863161 40 6 0 -4.794403 -0.424052 0.410183 41 6 0 2.944446 -1.063756 1.364875 42 6 0 -4.407693 1.585513 -0.827391 43 6 0 2.596041 1.177214 0.680026 44 6 0 -3.949291 -0.750767 -0.830789 45 6 0 4.125171 -0.548853 0.483733 46 6 0 -3.498141 2.556852 -0.085894 47 6 0 2.408563 2.651727 0.952799 48 7 0 -2.644461 -2.739574 -2.691665 49 7 0 -0.530978 -3.872531 -2.986870 50 7 0 -0.714745 -2.017432 0.236912 51 7 0 -2.762926 -1.531278 -0.568924 52 7 0 5.436008 -0.872876 0.957262 53 7 0 1.205317 -3.810367 -1.436287 54 7 0 10.004801 -1.736938 -0.294625 55 8 0 -7.221526 -2.922171 2.048193 56 8 0 -5.906615 -1.034633 3.084428 57 8 0 -0.993078 1.076926 -1.999086 58 8 0 1.547747 5.158479 -1.836046 59 8 0 8.358582 -1.807858 -1.844129 60 8 0 -7.933865 -0.468967 1.511365 61 8 0 -0.658662 1.659327 0.496714 62 8 0 0.368262 5.010646 0.505379 63 8 0 -3.600227 0.526123 -1.380002 64 8 0 3.959447 0.880778 0.395216 65 8 0 -6.629303 0.710352 -0.746442 66 8 0 0.929004 0.106924 2.220885 67 8 0 2.060970 -1.792980 0.544916 68 8 0 -5.704679 -1.513378 0.644459 69 8 0 -2.423240 2.952659 -0.959135 70 8 0 2.317875 3.406322 -0.296929 71 8 0 0.024469 3.250293 -1.402347 72 15 0 -6.807163 -1.394045 1.803439 73 15 0 -0.999648 2.182849 -0.851230 74 15 0 1.029332 4.295049 -0.600267 75 1 0 -8.020069 -3.162744 1.546384 76 1 0 -6.444308 -0.715924 3.828867 77 1 0 -1.879320 0.842707 -2.319715 78 1 0 1.261824 6.078406 -1.723385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880826 0.0290579 0.0254761 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7661.5326524647 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64290577 A.U. after 13 cycles Convg = 0.3718D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016430402 RMS 0.001880917 Step number 71 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-4.01D-01 RLast= 8.02D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -0.20769 0.00030 0.00270 0.00318 0.00452 Eigenvalues --- 0.00480 0.00593 0.00712 0.00741 0.01035 Eigenvalues --- 0.01270 0.01323 0.01430 0.01605 0.01765 Eigenvalues --- 0.01861 0.01982 0.02035 0.02119 0.02173 Eigenvalues --- 0.02232 0.02280 0.02312 0.02357 0.02456 Eigenvalues --- 0.02525 0.02574 0.02598 0.02627 0.02728 Eigenvalues --- 0.02746 0.02905 0.02991 0.03059 0.03170 Eigenvalues --- 0.03222 0.03348 0.03562 0.03707 0.03913 Eigenvalues --- 0.03988 0.04104 0.04309 0.04416 0.04622 Eigenvalues --- 0.04833 0.04880 0.05058 0.05107 0.05140 Eigenvalues --- 0.05172 0.05206 0.05283 0.05426 0.05486 Eigenvalues --- 0.05620 0.05696 0.05745 0.05791 0.05817 Eigenvalues --- 0.06077 0.06120 0.06273 0.06349 0.06572 Eigenvalues --- 0.06668 0.07039 0.07143 0.07385 0.07786 Eigenvalues --- 0.07991 0.08336 0.08482 0.08558 0.08856 Eigenvalues --- 0.09936 0.10235 0.10766 0.11053 0.11446 Eigenvalues --- 0.11896 0.12074 0.12605 0.13748 0.14122 Eigenvalues --- 0.14422 0.14546 0.14617 0.14897 0.15341 Eigenvalues --- 0.15422 0.15626 0.15694 0.15893 0.15967 Eigenvalues --- 0.15982 0.15996 0.16000 0.16011 0.16016 Eigenvalues --- 0.16051 0.16099 0.16173 0.16344 0.16454 Eigenvalues --- 0.16830 0.17076 0.17235 0.17511 0.18332 Eigenvalues --- 0.18895 0.19339 0.19669 0.19915 0.20131 Eigenvalues --- 0.20643 0.20750 0.21230 0.21378 0.21832 Eigenvalues --- 0.21937 0.22086 0.22711 0.23030 0.23172 Eigenvalues --- 0.23459 0.23664 0.23828 0.24249 0.24793 Eigenvalues --- 0.24934 0.24979 0.25052 0.25192 0.25332 Eigenvalues --- 0.25578 0.25905 0.26105 0.26396 0.27078 Eigenvalues --- 0.27629 0.28037 0.28225 0.28695 0.29525 Eigenvalues --- 0.30292 0.30928 0.33749 0.33882 0.33941 Eigenvalues --- 0.34089 0.34108 0.34246 0.34274 0.34301 Eigenvalues --- 0.34344 0.34366 0.34386 0.34443 0.34504 Eigenvalues --- 0.34609 0.34634 0.35576 0.36575 0.37043 Eigenvalues --- 0.37126 0.38585 0.39050 0.39423 0.39987 Eigenvalues --- 0.41423 0.41683 0.42775 0.43244 0.43980 Eigenvalues --- 0.44406 0.44936 0.45484 0.48395 0.48485 Eigenvalues --- 0.48660 0.49255 0.49997 0.50339 0.50778 Eigenvalues --- 0.50964 0.51266 0.51756 0.52451 0.52787 Eigenvalues --- 0.53101 0.53422 0.53834 0.55355 0.55510 Eigenvalues --- 0.56281 0.56638 0.57566 0.58878 0.59693 Eigenvalues --- 0.60819 0.61115 0.61182 0.62078 0.62431 Eigenvalues --- 0.63994 0.68921 0.71752 0.76506 0.76812 Eigenvalues --- 0.77276 0.78162 0.81127 0.90043 0.92684 Eigenvalues --- 0.94228 0.94476 0.96237 0.99207 0.99520 Eigenvalues --- 0.99976 1.00320 1.00735 1.01115 1.68527 Eigenvalues --- 2.62715 5.48138 17.545001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.207686 Eigenvector: 1 R1 -0.00570 R2 0.00013 R3 -0.00782 R4 -0.00783 R5 -0.00315 R6 0.00354 R7 -0.00181 R8 0.00751 R9 -0.01247 R10 0.00096 R11 0.00681 R12 -0.00167 R13 0.00429 R14 0.00267 R15 -0.00137 R16 0.00051 R17 0.00078 R18 -0.00180 R19 0.00213 R20 -0.00377 R21 -0.00677 R22 -0.00703 R23 -0.00671 R24 0.00130 R25 -0.00644 R26 -0.01781 R27 0.00003 R28 0.00441 R29 0.00360 R30 0.00185 R31 -0.00084 R32 -0.00796 R33 -0.01125 R34 0.00292 R35 -0.01103 R36 0.00048 R37 0.00226 R38 0.00368 R39 0.00385 R40 -0.00978 R41 -0.00337 R42 -0.01027 R43 -0.00605 R44 0.00275 R45 -0.00196 R46 0.00239 R47 0.01417 R48 -0.01137 R49 -0.00830 R50 -0.01982 R51 0.00659 R52 -0.04762 R53 0.01418 R54 -0.00889 R55 0.00310 R56 0.01591 R57 -0.02029 R58 0.00221 R59 -0.02707 R60 -0.01138 R61 0.00134 R62 -0.00190 R63 -0.02185 R64 0.01573 R65 -0.01871 R66 0.01466 R67 -0.00434 R68 -0.00478 R69 -0.00618 R70 -0.00846 R71 0.00693 R72 -0.00437 R73 -0.00167 R74 -0.00787 R75 -0.00192 R76 -0.01004 R77 -0.00254 R78 0.01107 R79 -0.00456 R80 -0.01094 R81 0.02966 R82 0.01969 A1 -0.00074 A2 -0.00155 A3 0.00179 A4 -0.00599 A5 0.01200 A6 -0.00722 A7 0.00862 A8 0.00670 A9 -0.01544 A10 -0.00797 A11 -0.00593 A12 0.01366 A13 -0.00050 A14 -0.01470 A15 0.01547 A16 0.00375 A17 0.00169 A18 -0.00529 A19 0.00394 A20 0.00541 A21 -0.00919 A22 0.01811 A23 -0.01472 A24 -0.00394 A25 0.00492 A26 -0.00693 A27 0.00201 A28 0.00633 A29 -0.00508 A30 -0.00123 A31 0.00228 A32 -0.00433 A33 -0.00303 A34 -0.00022 A35 -0.00211 A36 0.00702 A37 -0.00527 A38 -0.01179 A39 0.00683 A40 0.00084 A41 0.02377 A42 -0.01482 A43 0.01281 A44 0.01519 A45 -0.04704 A46 -0.01652 A47 0.00310 A48 0.03639 A49 0.02726 A50 0.02074 A51 0.00380 A52 -0.02020 A53 -0.03403 A54 0.00237 A55 0.00042 A56 -0.01181 A57 0.00359 A58 -0.02027 A59 0.02546 A60 0.00100 A61 0.00322 A62 0.01585 A63 -0.01212 A64 -0.00353 A65 0.00294 A66 -0.00767 A67 -0.02954 A68 -0.00806 A69 0.00015 A70 0.00345 A71 0.01345 A72 0.02058 A73 -0.01796 A74 -0.00738 A75 0.03163 A76 0.05928 A77 0.00643 A78 -0.07203 A79 -0.02289 A80 -0.01797 A81 0.01479 A82 0.00367 A83 0.02443 A84 -0.00115 A85 0.00122 A86 0.00377 A87 0.04317 A88 -0.01362 A89 -0.02038 A90 -0.01057 A91 0.00174 A92 0.01330 A93 -0.05059 A94 -0.04823 A95 0.01715 A96 0.06706 A97 0.00151 A98 -0.00394 A99 -0.00032 A100 0.00733 A101 -0.02320 A102 0.01079 A103 0.01690 A104 0.01482 A105 -0.02478 A106 -0.00748 A107 -0.00063 A108 -0.02032 A109 0.00400 A110 0.00457 A111 0.00565 A112 0.00566 A113 0.00755 A114 0.00212 A115 -0.00553 A116 -0.00837 A117 -0.04108 A118 0.01788 A119 -0.02331 A120 0.06110 A121 0.00029 A122 -0.07918 A123 0.06424 A124 0.04995 A125 0.01925 A126 -0.00580 A127 -0.01607 A128 -0.01218 A129 0.00534 A130 0.01077 A131 -0.01452 A132 0.03346 A133 0.00417 A134 -0.01880 A135 0.04132 A136 -0.04540 A137 0.00249 A138 -0.04846 A139 -0.02584 A140 0.00092 A141 -0.03556 A142 0.11347 D1 0.02199 D2 -0.03436 D3 -0.02626 D4 0.02989 D5 0.02466 D6 -0.04443 D7 -0.04789 D8 -0.03341 D9 0.02024 D10 0.03472 D11 0.01763 D12 0.00588 D13 -0.02873 D14 -0.04047 D15 -0.02284 D16 -0.04183 D17 0.03696 D18 0.01796 D19 0.05202 D20 -0.00521 D21 0.00889 D22 0.02341 D23 0.01328 D24 -0.00775 D25 0.00117 D26 -0.01985 D27 0.00237 D28 0.02023 D29 0.04915 D30 -0.00866 D31 0.03016 D32 -0.02765 D33 0.00246 D34 -0.01069 D35 0.01049 D36 -0.00266 D37 0.01320 D38 0.01335 D39 0.01518 D40 0.00515 D41 0.00530 D42 0.00713 D43 -0.01609 D44 -0.02852 D45 -0.00367 D46 -0.01609 D47 0.02151 D48 0.03088 D49 -0.00608 D50 0.00329 D51 -0.02280 D52 -0.00044 D53 0.00381 D54 0.02617 D55 -0.00592 D56 0.00366 D57 -0.01525 D58 -0.00567 D59 -0.00461 D60 -0.00426 D61 -0.00733 D62 0.00522 D63 0.00557 D64 0.00250 D65 0.03265 D66 -0.03149 D67 0.02342 D68 -0.04071 D69 0.01857 D70 -0.00771 D71 0.01993 D72 0.00292 D73 -0.02336 D74 0.00428 D75 -0.00373 D76 -0.03000 D77 -0.00237 D78 0.00226 D79 0.02302 D80 0.01326 D81 0.01349 D82 0.03424 D83 0.02448 D84 -0.00768 D85 0.01307 D86 0.00331 D87 -0.04994 D88 -0.03412 D89 -0.02927 D90 0.01452 D91 0.04029 D92 0.03874 D93 0.02839 D94 0.05417 D95 0.05262 D96 0.06333 D97 0.08911 D98 0.08756 D99 -0.05551 D100 -0.08621 D101 -0.04967 D102 -0.06755 D103 -0.09825 D104 -0.06171 D105 -0.07958 D106 -0.11028 D107 -0.07375 D108 -0.19600 D109 -0.21114 D110 -0.20367 D111 -0.04285 D112 -0.06145 D113 -0.01093 D114 -0.01218 D115 -0.03077 D116 0.01975 D117 -0.06173 D118 -0.08032 D119 -0.02980 D120 -0.01207 D121 -0.02666 D122 0.01675 D123 -0.05389 D124 -0.01622 D125 -0.03550 D126 -0.07086 D127 -0.03320 D128 -0.05248 D129 -0.05147 D130 -0.01381 D131 -0.03309 D132 0.05819 D133 0.03606 D134 0.04641 D135 0.09415 D136 0.08918 D137 0.04619 D138 0.08005 D139 0.07508 D140 0.03209 D141 0.08410 D142 0.07913 D143 0.03613 D144 -0.00873 D145 -0.00946 D146 -0.01644 D147 0.11522 D148 0.13587 D149 0.10230 D150 0.15758 D151 0.17822 D152 0.14466 D153 0.12322 D154 0.14386 D155 0.11029 D156 0.03803 D157 0.01112 D158 0.03448 D159 -0.10608 D160 -0.08715 D161 -0.09597 D162 -0.07703 D163 -0.10006 D164 -0.08113 D165 -0.01190 D166 -0.01001 D167 -0.04466 D168 0.08593 D169 0.06288 D170 0.04564 D171 0.02259 D172 0.07956 D173 0.05651 D174 0.02171 D175 0.02823 D176 0.00808 D177 -0.09025 D178 -0.10474 D179 -0.06744 D180 -0.10677 D181 -0.12428 D182 -0.12927 D183 0.00760 D184 0.01211 D185 0.01403 D186 -0.00751 D187 -0.00788 D188 0.00238 D189 0.03160 D190 0.04007 D191 0.07716 D192 -0.10741 D193 -0.06830 D194 -0.16939 D195 0.11020 D196 0.12762 D197 0.12283 D198 0.07190 D199 0.07745 D200 0.07026 D201 0.17806 D202 0.21772 D203 0.16497 D204 0.08526 D205 0.09343 D206 0.06250 D207 -0.03947 D208 -0.07172 D209 -0.00694 Cosine: 0.224 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.06896227 RMS(Int)= 0.00108204 Iteration 2 RMS(Cart)= 0.00462850 RMS(Int)= 0.00010768 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00010767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010767 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05719 -0.00037 0.00000 -0.00025 -0.00025 2.05694 R2 2.03947 0.00067 0.00000 0.00029 0.00029 2.03976 R3 2.05325 -0.00037 0.00000 -0.00012 -0.00012 2.05313 R4 2.04799 -0.00038 0.00000 0.00050 0.00050 2.04848 R5 2.05070 -0.00016 0.00000 -0.00043 -0.00043 2.05027 R6 2.08303 0.00036 0.00000 0.00039 0.00039 2.08341 R7 2.09336 -0.00042 0.00000 -0.00065 -0.00065 2.09271 R8 2.07736 0.00000 0.00000 0.00029 0.00029 2.07765 R9 2.07557 0.00078 0.00000 0.00039 0.00039 2.07596 R10 2.06768 -0.00043 0.00000 0.00001 0.00001 2.06769 R11 2.07776 -0.00058 0.00000 0.00000 0.00000 2.07777 R12 2.06905 -0.00073 0.00000 -0.00034 -0.00034 2.06870 R13 2.07785 0.00064 0.00000 0.00064 0.00064 2.07849 R14 2.06413 0.00042 0.00000 0.00055 0.00055 2.06468 R15 2.06813 0.00059 0.00000 -0.00012 -0.00012 2.06801 R16 2.07097 -0.00118 0.00000 -0.00105 -0.00105 2.06991 R17 2.06640 0.00066 0.00000 -0.00002 -0.00002 2.06638 R18 2.06472 0.00003 0.00000 -0.00005 -0.00005 2.06467 R19 2.06320 0.00011 0.00000 0.00005 0.00005 2.06325 R20 1.91124 -0.00048 0.00000 -0.00024 -0.00024 1.91100 R21 1.92488 -0.00028 0.00000 -0.00045 -0.00045 1.92444 R22 1.90564 0.00097 0.00000 0.00137 0.00137 1.90701 R23 1.90136 0.00103 0.00000 0.00159 0.00159 1.90295 R24 1.85078 -0.00021 0.00000 0.00040 0.00040 1.85118 R25 1.84896 0.00010 0.00000 -0.00036 -0.00036 1.84860 R26 1.86026 0.00092 0.00000 0.00090 0.00090 1.86116 R27 2.53201 -0.00006 0.00000 0.00013 0.00013 2.53214 R28 2.52998 -0.00043 0.00000 0.00056 0.00056 2.53054 R29 2.46457 0.00139 0.00000 0.00050 0.00049 2.46506 R30 2.62292 0.00068 0.00000 -0.00049 -0.00049 2.62243 R31 2.63594 -0.00134 0.00000 -0.00052 -0.00051 2.63542 R32 2.67341 0.00080 0.00000 -0.00072 -0.00072 2.67269 R33 2.62777 -0.00069 0.00000 -0.00153 -0.00153 2.62624 R34 2.52424 -0.00035 0.00000 -0.00015 -0.00014 2.52409 R35 2.63384 -0.00029 0.00000 -0.00025 -0.00024 2.63360 R36 2.54879 0.00059 0.00000 0.00013 0.00013 2.54892 R37 2.56273 -0.00463 0.00000 -0.00116 -0.00116 2.56157 R38 2.52748 -0.00049 0.00000 -0.00051 -0.00050 2.52698 R39 2.85286 0.00072 0.00000 0.00113 0.00100 2.85386 R40 2.64801 0.00497 0.00000 0.00323 0.00336 2.65137 R41 2.55506 -0.00238 0.00000 -0.00134 -0.00133 2.55373 R42 2.60329 0.00387 0.00000 0.00160 0.00173 2.60502 R43 2.79407 0.00428 0.00000 0.00216 0.00216 2.79623 R44 2.86878 0.00139 0.00000 0.00166 0.00154 2.87033 R45 2.58728 0.00561 0.00000 0.00596 0.00596 2.59324 R46 2.33138 -0.00252 0.00000 -0.00138 -0.00138 2.33000 R47 2.91601 0.00361 0.00000 0.00355 0.00354 2.91955 R48 2.90594 -0.00058 0.00000 0.00067 0.00068 2.90662 R49 2.66364 -0.00163 0.00000 -0.00146 -0.00146 2.66218 R50 2.93199 -0.00165 0.00000 -0.00033 -0.00035 2.93164 R51 2.90484 -0.00045 0.00000 -0.00016 -0.00012 2.90472 R52 2.65721 -0.00027 0.00000 0.00067 0.00067 2.65789 R53 2.90365 -0.00179 0.00000 -0.00190 -0.00191 2.90174 R54 2.71892 -0.00191 0.00000 -0.00183 -0.00183 2.71709 R55 2.94921 -0.00075 0.00000 0.00198 0.00193 2.95114 R56 2.66219 0.00071 0.00000 0.00111 0.00111 2.66330 R57 2.87872 0.00476 0.00000 0.00299 0.00299 2.88170 R58 2.72520 0.00232 0.00000 0.00103 0.00104 2.72623 R59 2.85576 0.00059 0.00000 0.00218 0.00218 2.85795 R60 2.69103 0.00052 0.00000 -0.00136 -0.00132 2.68971 R61 2.72883 -0.00256 0.00000 -0.00295 -0.00295 2.72588 R62 2.70827 0.00201 0.00000 -0.00017 -0.00017 2.70809 R63 2.70403 0.00632 0.00000 0.00016 0.00016 2.70420 R64 2.72484 0.00099 0.00000 0.00206 0.00206 2.72691 R65 2.72188 0.00293 0.00000 0.00208 0.00208 2.72396 R66 2.76408 -0.00169 0.00000 -0.00181 -0.00181 2.76227 R67 3.02756 -0.00021 0.00000 0.00035 0.00035 3.02791 R68 1.83931 -0.00101 0.00000 -0.00029 -0.00029 1.83903 R69 3.03600 0.00116 0.00000 0.00052 0.00052 3.03652 R70 1.83691 0.00029 0.00000 0.00020 0.00020 1.83711 R71 3.01213 -0.00265 0.00000 -0.00091 -0.00091 3.01122 R72 1.83516 0.00588 0.00000 0.00271 0.00271 1.83787 R73 3.01257 0.00453 0.00000 0.00432 0.00432 3.01688 R74 1.83285 0.00203 0.00000 0.00090 0.00090 1.83375 R75 2.80962 0.00013 0.00000 0.00019 0.00019 2.80980 R76 2.80756 0.00262 0.00000 -0.00091 -0.00091 2.80666 R77 2.78473 0.00126 0.00000 0.00120 0.00120 2.78593 R78 3.03120 0.00036 0.00000 -0.00073 -0.00073 3.03047 R79 3.06513 -0.00498 0.00000 -0.00602 -0.00602 3.05911 R80 3.01303 -0.00251 0.00000 -0.00102 -0.00102 3.01201 R81 2.98312 0.01643 0.00000 0.01620 0.01620 2.99932 R82 3.13068 0.00105 0.00000 -0.00215 -0.00215 3.12853 A1 2.02092 0.00012 0.00000 -0.00010 -0.00009 2.02083 A2 2.01359 0.00018 0.00000 0.00000 0.00000 2.01359 A3 2.24863 -0.00030 0.00000 0.00010 0.00009 2.24872 A4 2.16275 0.00080 0.00000 0.00079 0.00078 2.16353 A5 2.13639 0.00037 0.00000 -0.00004 -0.00005 2.13634 A6 1.98387 -0.00117 0.00000 -0.00069 -0.00068 1.98319 A7 2.02781 -0.00054 0.00000 0.00074 0.00072 2.02853 A8 1.92645 0.00068 0.00000 0.00158 0.00157 1.92802 A9 2.32892 -0.00014 0.00000 -0.00234 -0.00237 2.32655 A10 2.21935 0.00067 0.00000 -0.00049 -0.00050 2.21885 A11 1.84291 0.00003 0.00000 -0.00148 -0.00147 1.84144 A12 2.22071 -0.00069 0.00000 0.00207 0.00206 2.22277 A13 2.05981 0.00008 0.00000 -0.00006 -0.00006 2.05975 A14 2.14910 0.00033 0.00000 -0.00146 -0.00146 2.14764 A15 2.07416 -0.00040 0.00000 0.00155 0.00155 2.07571 A16 2.06862 -0.00033 0.00000 -0.00014 -0.00013 2.06849 A17 2.06751 0.00025 0.00000 0.00001 0.00002 2.06753 A18 2.14683 0.00009 0.00000 0.00024 0.00021 2.14704 A19 2.11759 0.00140 0.00000 0.00351 0.00339 2.12099 A20 2.01246 0.00035 0.00000 -0.00037 -0.00050 2.01197 A21 2.15304 -0.00175 0.00000 -0.00305 -0.00283 2.15021 A22 2.07700 0.00023 0.00000 0.00133 0.00122 2.07822 A23 2.03928 -0.00077 0.00000 0.00018 0.00007 2.03935 A24 2.16665 0.00055 0.00000 -0.00139 -0.00118 2.16547 A25 2.03423 -0.00265 0.00000 -0.00319 -0.00318 2.03105 A26 2.12802 -0.00121 0.00000 -0.00073 -0.00076 2.12726 A27 2.12094 0.00386 0.00000 0.00392 0.00394 2.12488 A28 2.01433 0.00261 0.00000 0.00250 0.00250 2.01683 A29 2.16404 -0.00254 0.00000 -0.00207 -0.00207 2.16197 A30 2.10481 -0.00007 0.00000 -0.00042 -0.00042 2.10439 A31 1.83187 0.00050 0.00000 -0.00001 -0.00004 1.83184 A32 1.92426 -0.00103 0.00000 -0.00196 -0.00192 1.92234 A33 1.93533 -0.00053 0.00000 -0.00044 -0.00039 1.93494 A34 1.91813 -0.00071 0.00000 -0.00228 -0.00220 1.91593 A35 1.93844 -0.00050 0.00000 -0.00046 -0.00039 1.93805 A36 1.91457 0.00215 0.00000 0.00482 0.00461 1.91918 A37 1.92820 0.00089 0.00000 0.00312 0.00312 1.93132 A38 1.96947 -0.00190 0.00000 -0.00518 -0.00517 1.96430 A39 1.94072 0.00059 0.00000 0.00139 0.00137 1.94209 A40 1.77743 0.00126 0.00000 -0.00131 -0.00133 1.77610 A41 1.95329 -0.00120 0.00000 0.00237 0.00237 1.95566 A42 1.88906 0.00032 0.00000 -0.00072 -0.00071 1.88835 A43 1.89968 -0.00064 0.00000 0.00033 0.00036 1.90004 A44 1.90175 -0.00009 0.00000 -0.00052 -0.00051 1.90124 A45 1.87612 0.00108 0.00000 0.00098 0.00094 1.87706 A46 1.74828 0.00072 0.00000 0.00500 0.00487 1.75315 A47 1.99118 0.00032 0.00000 0.00126 0.00133 1.99251 A48 2.04102 -0.00147 0.00000 -0.00671 -0.00666 2.03435 A49 1.92338 0.00075 0.00000 0.00017 0.00017 1.92355 A50 1.94743 0.00066 0.00000 -0.00095 -0.00094 1.94648 A51 1.89312 -0.00009 0.00000 -0.00008 -0.00009 1.89303 A52 1.80919 -0.00104 0.00000 -0.00271 -0.00274 1.80645 A53 1.99552 0.00050 0.00000 0.00574 0.00575 2.00127 A54 1.89494 -0.00079 0.00000 -0.00236 -0.00234 1.89260 A55 1.95305 0.00029 0.00000 0.00172 0.00178 1.95483 A56 1.93787 0.00085 0.00000 0.00015 0.00020 1.93808 A57 1.94070 0.00014 0.00000 0.00009 0.00004 1.94074 A58 1.79845 0.00025 0.00000 0.00315 0.00296 1.80141 A59 1.93531 -0.00028 0.00000 -0.00011 -0.00005 1.93526 A60 1.89296 -0.00130 0.00000 -0.00504 -0.00499 1.88797 A61 1.89290 0.00193 0.00000 0.00143 0.00142 1.89432 A62 1.91896 -0.00068 0.00000 -0.00042 -0.00043 1.91853 A63 1.88679 -0.00116 0.00000 0.00175 0.00175 1.88854 A64 2.00496 -0.00378 0.00000 -0.00614 -0.00613 1.99884 A65 1.85905 -0.00194 0.00000 -0.00139 -0.00140 1.85765 A66 1.89718 0.00568 0.00000 0.00516 0.00516 1.90234 A67 1.89069 0.00016 0.00000 -0.00083 -0.00085 1.88984 A68 1.90050 0.00112 0.00000 0.00179 0.00177 1.90227 A69 1.92594 -0.00040 0.00000 0.00222 0.00222 1.92816 A70 2.01062 -0.00205 0.00000 -0.00616 -0.00612 2.00449 A71 1.79662 0.00021 0.00000 0.00169 0.00164 1.79825 A72 1.93691 0.00090 0.00000 0.00144 0.00147 1.93838 A73 1.92744 -0.00048 0.00000 0.00036 0.00036 1.92780 A74 1.86031 -0.00107 0.00000 0.00178 0.00177 1.86208 A75 1.91444 0.00057 0.00000 0.00233 0.00234 1.91678 A76 2.00461 0.00251 0.00000 0.00312 0.00312 2.00773 A77 1.82763 -0.00004 0.00000 -0.00183 -0.00186 1.82577 A78 1.92940 -0.00150 0.00000 -0.00580 -0.00577 1.92362 A79 1.88143 -0.00036 0.00000 -0.00496 -0.00494 1.87649 A80 1.87627 -0.00048 0.00000 -0.00209 -0.00211 1.87415 A81 1.90950 0.00039 0.00000 0.00494 0.00498 1.91447 A82 2.01697 0.00128 0.00000 0.00846 0.00854 2.02551 A83 1.84920 0.00031 0.00000 -0.00082 -0.00098 1.84822 A84 1.92849 -0.00112 0.00000 -0.00536 -0.00530 1.92319 A85 1.89483 0.00135 0.00000 0.00146 0.00146 1.89629 A86 1.91197 -0.00241 0.00000 0.00310 0.00311 1.91508 A87 1.86540 -0.00453 0.00000 -0.00636 -0.00637 1.85903 A88 1.97960 -0.00258 0.00000 -0.00722 -0.00722 1.97238 A89 1.90608 -0.00204 0.00000 0.00136 0.00137 1.90745 A90 1.90255 0.00998 0.00000 0.00758 0.00758 1.91013 A91 1.91279 -0.00016 0.00000 0.00120 0.00120 1.91399 A92 1.92568 0.00052 0.00000 -0.00027 -0.00027 1.92541 A93 1.85357 0.00033 0.00000 0.00299 0.00299 1.85656 A94 1.92003 -0.00014 0.00000 -0.00006 -0.00007 1.91997 A95 1.91500 0.00028 0.00000 -0.00201 -0.00202 1.91299 A96 1.93568 -0.00080 0.00000 -0.00174 -0.00174 1.93394 A97 1.93612 0.00019 0.00000 0.00010 0.00010 1.93622 A98 2.07453 -0.00009 0.00000 -0.00052 -0.00052 2.07401 A99 1.83144 0.00005 0.00000 -0.00047 -0.00046 1.83098 A100 1.83965 0.00040 0.00000 0.00110 0.00109 1.84074 A101 2.24514 0.00251 0.00000 -0.00145 -0.00149 2.24366 A102 2.15611 -0.00273 0.00000 0.00367 0.00365 2.15976 A103 2.03392 0.00029 0.00000 0.00699 0.00632 2.04024 A104 2.07399 0.00435 0.00000 0.00645 0.00524 2.07922 A105 2.10354 -0.00422 0.00000 0.01516 0.01408 2.11763 A106 2.04090 0.00185 0.00000 0.00288 0.00288 2.04377 A107 2.03417 -0.00105 0.00000 -0.00175 -0.00175 2.03242 A108 2.08401 -0.00125 0.00000 -0.00197 -0.00197 2.08204 A109 2.07229 -0.00090 0.00000 -0.00602 -0.00667 2.06562 A110 2.03728 0.00015 0.00000 -0.00387 -0.00449 2.03279 A111 2.14553 0.00068 0.00000 -0.00466 -0.00527 2.14026 A112 1.94892 -0.00057 0.00000 -0.00087 -0.00087 1.94805 A113 1.95403 0.00033 0.00000 -0.00012 -0.00012 1.95391 A114 1.98377 -0.00767 0.00000 -0.01111 -0.01111 1.97266 A115 1.90477 0.00202 0.00000 0.00103 0.00103 1.90580 A116 1.95119 0.00083 0.00000 0.00021 0.00016 1.95135 A117 1.87985 -0.00080 0.00000 -0.00300 -0.00316 1.87669 A118 1.86296 0.00077 0.00000 0.00002 0.00002 1.86298 A119 1.91358 -0.00101 0.00000 -0.00397 -0.00397 1.90961 A120 1.93007 -0.00137 0.00000 -0.00345 -0.00345 1.92662 A121 2.08997 0.00430 0.00000 0.01029 0.01029 2.10026 A122 2.07629 0.00802 0.00000 0.00515 0.00515 2.08144 A123 2.09464 0.00008 0.00000 0.00344 0.00344 2.09808 A124 2.27957 -0.00048 0.00000 -0.01207 -0.01207 2.26751 A125 1.80961 -0.00028 0.00000 -0.00124 -0.00124 1.80837 A126 2.01250 0.00021 0.00000 0.00060 0.00060 2.01310 A127 1.78973 0.00031 0.00000 -0.00053 -0.00053 1.78920 A128 2.02887 -0.00048 0.00000 -0.00074 -0.00074 2.02813 A129 1.77980 -0.00036 0.00000 0.00037 0.00037 1.78017 A130 2.00998 0.00057 0.00000 0.00134 0.00134 2.01132 A131 1.99098 0.00406 0.00000 0.00731 0.00732 1.99830 A132 1.85981 0.00303 0.00000 -0.00678 -0.00679 1.85301 A133 1.78757 -0.00473 0.00000 -0.00667 -0.00668 1.78089 A134 2.01422 -0.00409 0.00000 0.00105 0.00106 2.01528 A135 1.98901 0.00360 0.00000 0.00355 0.00356 1.99256 A136 1.79799 -0.00248 0.00000 -0.00041 -0.00043 1.79755 A137 2.05385 -0.00054 0.00000 -0.00399 -0.00399 2.04986 A138 1.75846 0.00115 0.00000 0.00534 0.00534 1.76380 A139 1.73504 -0.00266 0.00000 -0.00509 -0.00510 1.72994 A140 2.08343 -0.00234 0.00000 -0.00417 -0.00417 2.07926 A141 1.97947 0.00027 0.00000 0.00423 0.00423 1.98369 A142 1.80368 0.00462 0.00000 0.00423 0.00424 1.80792 D1 -3.13977 -0.00036 0.00000 -0.00436 -0.00436 3.13906 D2 -0.00943 -0.00008 0.00000 -0.00391 -0.00390 -0.01334 D3 3.13762 0.00013 0.00000 0.00181 0.00181 3.13944 D4 0.00724 -0.00014 0.00000 0.00136 0.00136 0.00860 D5 -3.09828 -0.00017 0.00000 -0.00327 -0.00327 -3.10155 D6 0.02380 0.00025 0.00000 -0.00017 -0.00017 0.02362 D7 3.09210 0.00028 0.00000 0.00435 0.00434 3.09644 D8 0.25544 0.00026 0.00000 -0.00806 -0.00805 0.24739 D9 -0.03032 -0.00014 0.00000 0.00129 0.00129 -0.02902 D10 -2.86698 -0.00017 0.00000 -0.01112 -0.01110 -2.87807 D11 0.01313 0.00017 0.00000 0.00736 0.00738 0.02050 D12 3.13382 0.00039 0.00000 0.01206 0.01207 -3.13729 D13 -3.13060 -0.00003 0.00000 -0.00284 -0.00284 -3.13344 D14 -0.00990 0.00019 0.00000 0.00186 0.00185 -0.00805 D15 -0.01472 -0.00038 0.00000 -0.00950 -0.00950 -0.02422 D16 -3.13924 -0.00058 0.00000 -0.01222 -0.01222 3.13172 D17 3.12963 -0.00012 0.00000 0.00367 0.00365 3.13327 D18 0.00510 -0.00032 0.00000 0.00094 0.00092 0.00603 D19 -0.00797 -0.00028 0.00000 -0.00107 -0.00107 -0.00904 D20 3.13098 -0.00054 0.00000 -0.01368 -0.01366 3.11733 D21 -0.00152 0.00005 0.00000 -0.00084 -0.00085 -0.00237 D22 -3.11783 -0.00023 0.00000 -0.00647 -0.00649 -3.12432 D23 0.02274 -0.00002 0.00000 -0.00183 -0.00183 0.02091 D24 2.87913 0.00112 0.00000 0.00867 0.00870 2.88783 D25 -3.13977 0.00022 0.00000 0.00283 0.00284 -3.13694 D26 -0.28338 0.00137 0.00000 0.01333 0.01336 -0.27002 D27 0.00600 0.00037 0.00000 0.00578 0.00578 0.01177 D28 3.13127 0.00057 0.00000 0.00836 0.00835 3.13963 D29 -2.88898 -0.00112 0.00000 -0.01180 -0.01180 -2.90078 D30 -0.27728 -0.00143 0.00000 -0.01257 -0.01257 -0.28984 D31 0.26982 -0.00132 0.00000 -0.01453 -0.01453 0.25529 D32 2.88152 -0.00164 0.00000 -0.01530 -0.01530 2.86622 D33 -0.00950 0.00048 0.00000 0.00499 0.00504 -0.00447 D34 -3.13605 -0.00000 0.00000 -0.00237 -0.00234 -3.13839 D35 3.10896 0.00091 0.00000 0.01088 0.01097 3.11993 D36 -0.01759 0.00042 0.00000 0.00352 0.00359 -0.01400 D37 -0.87162 0.00015 0.00000 -0.01567 -0.01568 -0.88730 D38 1.13943 -0.00025 0.00000 -0.01813 -0.01809 1.12135 D39 -3.00775 0.00007 0.00000 -0.01703 -0.01698 -3.02473 D40 2.29309 -0.00026 0.00000 -0.02156 -0.02160 2.27149 D41 -1.97905 -0.00067 0.00000 -0.02401 -0.02401 -2.00306 D42 0.15696 -0.00035 0.00000 -0.02291 -0.02291 0.13405 D43 2.99672 -0.00014 0.00000 0.01580 0.01577 3.01249 D44 0.25040 -0.00022 0.00000 -0.06270 -0.06252 0.18788 D45 -0.15909 0.00033 0.00000 0.02278 0.02276 -0.13633 D46 -2.90541 0.00025 0.00000 -0.05571 -0.05553 -2.96095 D47 -0.00487 0.00025 0.00000 0.00236 0.00238 -0.00249 D48 3.13706 0.00049 0.00000 0.00109 0.00112 3.13817 D49 3.11201 0.00036 0.00000 0.00836 0.00832 3.12033 D50 -0.02925 0.00060 0.00000 0.00709 0.00707 -0.02219 D51 -2.98323 -0.00059 0.00000 -0.02217 -0.02224 -3.00547 D52 -0.24401 0.00157 0.00000 0.05560 0.05572 -0.18829 D53 0.18259 -0.00072 0.00000 -0.02806 -0.02808 0.15451 D54 2.92181 0.00145 0.00000 0.04970 0.04988 2.97169 D55 -3.09691 -0.00031 0.00000 -0.00687 -0.00687 -3.10378 D56 0.04114 0.00041 0.00000 -0.00253 -0.00253 0.03861 D57 0.04435 -0.00055 0.00000 -0.00561 -0.00561 0.03874 D58 -3.10079 0.00018 0.00000 -0.00126 -0.00127 -3.10206 D59 -2.26400 0.00010 0.00000 0.01739 0.01740 -2.24659 D60 1.98942 0.00012 0.00000 0.01796 0.01793 2.00735 D61 -0.13446 -0.00011 0.00000 0.01788 0.01784 -0.11662 D62 0.87795 0.00035 0.00000 0.01606 0.01608 0.89402 D63 -1.15182 0.00037 0.00000 0.01663 0.01660 -1.13522 D64 3.00748 0.00014 0.00000 0.01654 0.01651 3.02399 D65 3.05609 0.00013 0.00000 -0.02200 -0.02191 3.03418 D66 0.17055 0.00060 0.00000 0.04390 0.04382 0.21437 D67 -0.08209 -0.00057 0.00000 -0.02618 -0.02609 -0.10818 D68 -2.96763 -0.00010 0.00000 0.03972 0.03964 -2.92800 D69 -0.58969 -0.00000 0.00000 -0.00591 -0.00590 -0.59560 D70 -2.67570 -0.00056 0.00000 -0.00336 -0.00335 -2.67905 D71 1.54781 0.00081 0.00000 -0.00172 -0.00171 1.54611 D72 1.50663 -0.00110 0.00000 -0.01122 -0.01122 1.49541 D73 -0.57938 -0.00166 0.00000 -0.00867 -0.00867 -0.58805 D74 -2.63905 -0.00029 0.00000 -0.00703 -0.00702 -2.64607 D75 -2.76242 -0.00056 0.00000 -0.01176 -0.01177 -2.77419 D76 1.43475 -0.00111 0.00000 -0.00921 -0.00922 1.42554 D77 -0.62491 0.00026 0.00000 -0.00757 -0.00757 -0.63249 D78 -1.75320 -0.00001 0.00000 0.00279 0.00279 -1.75041 D79 0.40139 -0.00208 0.00000 -0.00098 -0.00099 0.40041 D80 2.50285 0.00139 0.00000 0.00077 0.00077 2.50362 D81 2.46290 -0.00093 0.00000 0.00230 0.00229 2.46519 D82 -1.66569 -0.00300 0.00000 -0.00147 -0.00148 -1.66717 D83 0.43576 0.00047 0.00000 0.00028 0.00028 0.43604 D84 0.40216 -0.00032 0.00000 0.00055 0.00055 0.40272 D85 2.55676 -0.00239 0.00000 -0.00322 -0.00322 2.55354 D86 -1.62497 0.00108 0.00000 -0.00147 -0.00146 -1.62644 D87 -0.76447 -0.00191 0.00000 -0.02246 -0.02246 -0.78693 D88 1.40126 -0.00120 0.00000 -0.01559 -0.01558 1.38569 D89 -2.93708 -0.00013 0.00000 -0.01634 -0.01635 -2.95343 D90 0.61699 0.00053 0.00000 -0.02644 -0.02644 0.59055 D91 -1.46611 -0.00078 0.00000 -0.02932 -0.02932 -1.49543 D92 2.79484 0.00072 0.00000 -0.02512 -0.02510 2.76974 D93 2.61029 0.00053 0.00000 -0.02463 -0.02466 2.58563 D94 0.52718 -0.00077 0.00000 -0.02751 -0.02754 0.49964 D95 -1.49505 0.00072 0.00000 -0.02331 -0.02332 -1.51837 D96 -1.47796 -0.00060 0.00000 -0.02875 -0.02877 -1.50673 D97 2.72212 -0.00191 0.00000 -0.03163 -0.03165 2.69047 D98 0.69988 -0.00041 0.00000 -0.02744 -0.02743 0.67245 D99 -3.02164 -0.00012 0.00000 0.01711 0.01708 -3.00456 D100 -0.88891 0.00004 0.00000 0.01456 0.01455 -0.87436 D101 1.22179 0.00016 0.00000 0.01412 0.01412 1.23591 D102 1.26983 0.00029 0.00000 0.01463 0.01463 1.28446 D103 -2.88063 0.00046 0.00000 0.01209 0.01210 -2.86853 D104 -0.76993 0.00058 0.00000 0.01164 0.01167 -0.75825 D105 -0.89086 0.00019 0.00000 0.01313 0.01313 -0.87772 D106 1.24187 0.00035 0.00000 0.01059 0.01060 1.25247 D107 -2.93061 0.00048 0.00000 0.01014 0.01017 -2.92044 D108 2.36222 -0.00096 0.00000 -0.00438 -0.00438 2.35784 D109 -1.81284 -0.00080 0.00000 -0.00246 -0.00242 -1.81525 D110 0.21817 -0.00068 0.00000 0.00024 0.00019 0.21836 D111 2.68023 -0.00005 0.00000 0.01350 0.01351 2.69374 D112 0.57616 -0.00006 0.00000 0.00871 0.00871 0.58487 D113 -1.54333 0.00036 0.00000 0.01540 0.01540 -1.52794 D114 -1.53347 0.00055 0.00000 0.01166 0.01166 -1.52182 D115 2.64564 0.00054 0.00000 0.00686 0.00685 2.65249 D116 0.52615 0.00096 0.00000 0.01355 0.01354 0.53969 D117 0.59476 0.00017 0.00000 0.01570 0.01570 0.61046 D118 -1.50931 0.00015 0.00000 0.01090 0.01090 -1.49841 D119 2.65438 0.00058 0.00000 0.01759 0.01759 2.67197 D120 1.11657 0.00052 0.00000 0.02931 0.02931 1.14588 D121 -1.03732 -0.00073 0.00000 0.02513 0.02512 -1.01220 D122 -3.04747 0.00079 0.00000 0.02670 0.02672 -3.02076 D123 2.02188 -0.00060 0.00000 0.02720 0.02723 2.04911 D124 -0.07679 -0.00054 0.00000 0.02806 0.02808 -0.04871 D125 -2.21847 -0.00016 0.00000 0.03009 0.03010 -2.18838 D126 -2.16771 0.00031 0.00000 0.03111 0.03113 -2.13658 D127 2.01680 0.00037 0.00000 0.03198 0.03198 2.04878 D128 -0.12489 0.00075 0.00000 0.03401 0.03400 -0.09088 D129 -0.11541 -0.00045 0.00000 0.03036 0.03036 -0.08505 D130 -2.21409 -0.00039 0.00000 0.03123 0.03121 -2.18287 D131 1.92742 -0.00001 0.00000 0.03326 0.03323 1.96065 D132 1.51514 0.00028 0.00000 0.00825 0.00824 1.52339 D133 -0.66967 -0.00000 0.00000 0.00602 0.00593 -0.66374 D134 -2.63246 0.00056 0.00000 0.00510 0.00519 -2.62727 D135 0.87896 -0.00028 0.00000 0.02832 0.02832 0.90728 D136 2.99897 -0.00205 0.00000 0.02753 0.02753 3.02651 D137 -1.15659 0.00083 0.00000 0.02989 0.02988 -1.12671 D138 -1.26168 0.00046 0.00000 0.03122 0.03122 -1.23046 D139 0.85833 -0.00131 0.00000 0.03043 0.03043 0.88876 D140 2.98596 0.00157 0.00000 0.03279 0.03278 3.01873 D141 2.94118 0.00129 0.00000 0.03326 0.03327 2.97445 D142 -1.22199 -0.00048 0.00000 0.03247 0.03248 -1.18951 D143 0.90563 0.00240 0.00000 0.03482 0.03482 0.94046 D144 -2.14760 -0.00047 0.00000 0.00670 0.00670 -2.14090 D145 -0.11637 0.00020 0.00000 0.00851 0.00850 -0.10787 D146 2.05313 -0.00220 0.00000 0.00328 0.00327 2.05641 D147 -2.75316 -0.00041 0.00000 0.01974 0.01973 -2.73342 D148 1.41754 -0.00046 0.00000 0.01846 0.01845 1.43600 D149 -0.70426 -0.00018 0.00000 0.02219 0.02218 -0.68208 D150 1.40258 -0.00005 0.00000 0.02374 0.02373 1.42631 D151 -0.70990 -0.00010 0.00000 0.02246 0.02245 -0.68745 D152 -2.83171 0.00018 0.00000 0.02619 0.02618 -2.80553 D153 -0.62987 0.00040 0.00000 0.02461 0.02463 -0.60525 D154 -2.74236 0.00035 0.00000 0.02333 0.02335 -2.71901 D155 1.41903 0.00063 0.00000 0.02706 0.02708 1.44610 D156 -1.28391 -0.00085 0.00000 0.00875 0.00874 -1.27517 D157 0.73064 -0.00073 0.00000 0.00963 0.00958 0.74022 D158 2.89095 -0.00258 0.00000 0.00406 0.00404 2.89500 D159 -2.91100 -0.00065 0.00000 0.00064 0.00064 -2.91037 D160 0.58522 -0.00139 0.00000 -0.01317 -0.01317 0.57205 D161 -0.77040 -0.00041 0.00000 0.00444 0.00446 -0.76594 D162 2.72583 -0.00115 0.00000 -0.00937 -0.00935 2.71648 D163 1.29264 0.00014 0.00000 -0.00003 -0.00005 1.29259 D164 -1.49432 -0.00061 0.00000 -0.01384 -0.01386 -1.50818 D165 1.80880 -0.00159 0.00000 -0.01373 -0.01375 1.79505 D166 -0.25965 -0.00130 0.00000 -0.01430 -0.01429 -0.27395 D167 -2.42792 -0.00345 0.00000 -0.01360 -0.01361 -2.44153 D168 -3.14078 0.00054 0.00000 0.06977 0.06990 -3.07087 D169 0.41225 -0.00070 0.00000 -0.00994 -0.01005 0.40219 D170 -1.03929 0.00055 0.00000 0.06732 0.06750 -0.97179 D171 2.51373 -0.00069 0.00000 -0.01239 -0.01246 2.50127 D172 1.05976 0.00101 0.00000 0.06812 0.06818 1.12793 D173 -1.67041 -0.00023 0.00000 -0.01159 -0.01178 -1.68219 D174 1.64854 -0.00015 0.00000 -0.03130 -0.03131 1.61724 D175 -0.37534 -0.00009 0.00000 -0.02749 -0.02745 -0.40279 D176 -2.57220 -0.00118 0.00000 -0.03405 -0.03404 -2.60624 D177 2.53095 -0.00373 0.00000 0.00423 0.00424 2.53520 D178 0.48433 -0.00178 0.00000 0.00528 0.00529 0.48962 D179 -1.68721 -0.00380 0.00000 0.00840 0.00838 -1.67883 D180 -2.05755 -0.00060 0.00000 0.00895 0.00895 -2.04860 D181 0.00840 -0.00045 0.00000 0.01100 0.01100 0.01940 D182 2.13315 -0.00098 0.00000 0.00843 0.00843 2.14158 D183 2.76266 -0.00031 0.00000 0.00661 0.00661 2.76927 D184 0.52493 0.00040 0.00000 0.00814 0.00814 0.53308 D185 -1.67329 -0.00068 0.00000 0.00648 0.00648 -1.66681 D186 -1.53108 0.00004 0.00000 -0.00259 -0.00259 -1.53367 D187 0.69650 -0.00025 0.00000 -0.00331 -0.00331 0.69320 D188 2.89737 -0.00010 0.00000 -0.00177 -0.00178 2.89560 D189 1.88732 -0.00326 0.00000 0.08711 0.08711 1.97443 D190 -0.35617 -0.00331 0.00000 0.08582 0.08584 -0.27033 D191 -2.23806 0.00023 0.00000 0.09104 0.09101 -2.14704 D192 -0.10272 -0.00032 0.00000 0.01609 0.01608 -0.08664 D193 -2.39879 0.00221 0.00000 0.01989 0.01989 -2.37890 D194 2.04063 -0.00222 0.00000 0.01552 0.01553 2.05617 D195 -2.81569 -0.00170 0.00000 -0.03720 -0.03720 -2.85289 D196 -0.94553 -0.00201 0.00000 -0.03856 -0.03856 -0.98409 D197 1.26765 -0.00254 0.00000 -0.03839 -0.03839 1.22926 D198 1.70354 0.00353 0.00000 0.05879 0.05879 1.76233 D199 -0.52631 -0.00137 0.00000 0.05389 0.05389 -0.47242 D200 -2.70516 -0.00158 0.00000 0.04906 0.04906 -2.65610 D201 2.91135 -0.00162 0.00000 -0.05691 -0.05692 2.85443 D202 0.63375 -0.00020 0.00000 -0.05326 -0.05327 0.58049 D203 -1.58324 -0.00296 0.00000 -0.05973 -0.05972 -1.64296 D204 -2.62243 -0.00334 0.00000 0.00229 0.00229 -2.62014 D205 -0.46330 0.00046 0.00000 0.00873 0.00873 -0.45458 D206 1.73191 -0.00424 0.00000 0.01191 0.01190 1.74381 D207 -2.99964 -0.00026 0.00000 -0.01605 -0.01604 -3.01569 D208 -0.80416 -0.00251 0.00000 -0.02200 -0.02201 -0.82617 D209 1.47690 -0.00176 0.00000 -0.02118 -0.02117 1.45573 Item Value Threshold Converged? Maximum Force 0.016430 0.002500 NO RMS Force 0.001881 0.001667 NO Maximum Displacement 0.477522 0.010000 NO RMS Displacement 0.069193 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.131530 -4.022517 -4.245976 2 1 0 -1.996020 -0.768580 1.310666 3 1 0 7.311852 -0.247812 3.695799 4 1 0 5.034576 -0.114947 2.879309 5 1 0 6.163526 -1.278699 -0.987365 6 1 0 9.078204 -0.347975 1.851476 7 1 0 8.628864 -1.996506 2.241984 8 1 0 -5.695660 1.491464 0.910265 9 1 0 2.776866 0.637095 2.760978 10 1 0 -4.141813 -0.280508 1.296697 11 1 0 3.327296 -1.627949 2.212017 12 1 0 -4.884868 2.046618 -1.705988 13 1 0 1.970455 0.939006 -0.169932 14 1 0 -4.536251 -1.359791 -1.535075 15 1 0 4.006337 -0.930555 -0.509305 16 1 0 -4.054512 3.440202 0.117756 17 1 0 -3.051713 2.128751 0.778067 18 1 0 3.262054 3.091965 1.516823 19 1 0 1.496163 2.834655 1.580436 20 1 0 1.776964 -4.292642 -2.113125 21 1 0 1.668335 -3.362745 -0.656599 22 1 0 10.630045 -2.116148 -1.039382 23 1 0 10.281501 -1.859259 0.636949 24 1 0 -7.329078 0.425404 -0.155310 25 1 0 0.356750 0.507582 1.457584 26 1 0 1.162596 -1.724603 0.892670 27 6 0 -1.789471 -3.620505 -3.294038 28 6 0 -1.816461 -1.399933 0.453787 29 6 0 -0.882999 -2.686491 -0.974202 30 6 0 -2.141571 -2.392190 -1.497948 31 6 0 -0.056135 -3.518463 -1.764416 32 6 0 7.096331 -0.546058 2.673539 33 6 0 5.834896 -0.464747 2.237277 34 6 0 6.453903 -1.126245 0.046837 35 6 0 7.754429 -1.257253 0.389896 36 6 0 8.689834 -1.608774 -0.701418 37 6 0 8.232012 -1.053871 1.817356 38 6 0 -5.460850 0.893259 0.018193 39 6 0 2.263968 0.279305 1.857798 40 6 0 -4.773312 -0.431845 0.416058 41 6 0 2.951887 -1.024077 1.373374 42 6 0 -4.387701 1.550010 -0.866584 43 6 0 2.596573 1.220931 0.689286 44 6 0 -3.937682 -0.787995 -0.821984 45 6 0 4.127680 -0.499813 0.489354 46 6 0 -3.485322 2.539895 -0.137709 47 6 0 2.397843 2.691393 0.981659 48 7 0 -2.656896 -2.827137 -2.650916 49 7 0 -0.551380 -3.979340 -2.931320 50 7 0 -0.708062 -2.057679 0.252743 51 7 0 -2.753819 -1.567903 -0.555642 52 7 0 5.446268 -0.827120 0.938747 53 7 0 1.196064 -3.882323 -1.394212 54 7 0 9.998330 -1.783029 -0.326402 55 8 0 -7.232764 -2.900096 2.069455 56 8 0 -5.920794 -1.017138 3.115602 57 8 0 -0.951338 1.192789 -2.156950 58 8 0 1.526348 5.287539 -1.719078 59 8 0 8.351840 -1.743429 -1.879497 60 8 0 -7.910711 -0.444035 1.498646 61 8 0 -0.648585 1.625634 0.378485 62 8 0 0.312099 4.996813 0.590246 63 8 0 -3.579432 0.476915 -1.392356 64 8 0 3.964929 0.932513 0.424151 65 8 0 -6.608820 0.677788 -0.769436 66 8 0 0.902195 0.127788 2.175353 67 8 0 2.085674 -1.774245 0.552881 68 8 0 -5.675348 -1.518989 0.683978 69 8 0 -2.425332 2.961549 -1.018859 70 8 0 2.289866 3.457421 -0.258584 71 8 0 0.020756 3.344948 -1.424556 72 15 0 -6.799102 -1.378012 1.819326 73 15 0 -0.988482 2.220131 -0.939438 74 15 0 0.998390 4.347636 -0.541561 75 1 0 -8.019895 -3.138689 1.549298 76 1 0 -6.470014 -0.684892 3.845709 77 1 0 -1.828756 1.028554 -2.543002 78 1 0 1.240341 6.199605 -1.551836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0863398 0.0291122 0.0253770 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7641.2140888344 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64388668 A.U. after 12 cycles Convg = 0.6891D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010881460 RMS 0.001211529 Step number 72 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.92D-01 RLast= 3.63D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.20908 0.00020 0.00272 0.00315 0.00443 Eigenvalues --- 0.00518 0.00564 0.00730 0.00765 0.01021 Eigenvalues --- 0.01273 0.01328 0.01510 0.01605 0.01768 Eigenvalues --- 0.01858 0.01964 0.02011 0.02111 0.02161 Eigenvalues --- 0.02232 0.02283 0.02311 0.02356 0.02465 Eigenvalues --- 0.02501 0.02536 0.02584 0.02627 0.02697 Eigenvalues --- 0.02742 0.02926 0.02986 0.03106 0.03184 Eigenvalues --- 0.03231 0.03392 0.03568 0.03728 0.03910 Eigenvalues --- 0.04009 0.04099 0.04359 0.04421 0.04569 Eigenvalues --- 0.04840 0.04874 0.05038 0.05101 0.05159 Eigenvalues --- 0.05166 0.05218 0.05291 0.05449 0.05487 Eigenvalues --- 0.05664 0.05693 0.05752 0.05805 0.05828 Eigenvalues --- 0.06062 0.06128 0.06249 0.06332 0.06594 Eigenvalues --- 0.06661 0.07045 0.07134 0.07308 0.07750 Eigenvalues --- 0.08018 0.08418 0.08506 0.08783 0.08996 Eigenvalues --- 0.09985 0.10187 0.10800 0.11089 0.11479 Eigenvalues --- 0.11931 0.12085 0.12697 0.13763 0.14159 Eigenvalues --- 0.14414 0.14564 0.14611 0.14893 0.15179 Eigenvalues --- 0.15348 0.15490 0.15683 0.15911 0.15966 Eigenvalues --- 0.15986 0.15995 0.16000 0.16012 0.16017 Eigenvalues --- 0.16054 0.16103 0.16196 0.16333 0.16360 Eigenvalues --- 0.16751 0.16893 0.17137 0.17327 0.18387 Eigenvalues --- 0.18921 0.19399 0.19683 0.19859 0.20229 Eigenvalues --- 0.20645 0.20801 0.21210 0.21418 0.21837 Eigenvalues --- 0.21968 0.22083 0.22786 0.23087 0.23239 Eigenvalues --- 0.23459 0.23644 0.23859 0.24280 0.24821 Eigenvalues --- 0.24953 0.24991 0.25074 0.25208 0.25350 Eigenvalues --- 0.25585 0.25894 0.26104 0.26481 0.27121 Eigenvalues --- 0.27651 0.28062 0.28366 0.28690 0.29593 Eigenvalues --- 0.30239 0.32572 0.33767 0.33891 0.33944 Eigenvalues --- 0.34093 0.34112 0.34246 0.34277 0.34309 Eigenvalues --- 0.34345 0.34364 0.34425 0.34449 0.34514 Eigenvalues --- 0.34619 0.34670 0.35987 0.36282 0.37040 Eigenvalues --- 0.37200 0.38602 0.39050 0.39412 0.39987 Eigenvalues --- 0.41507 0.41697 0.42785 0.43173 0.43874 Eigenvalues --- 0.44399 0.44759 0.45626 0.48409 0.48519 Eigenvalues --- 0.48740 0.49295 0.50018 0.50329 0.50807 Eigenvalues --- 0.50986 0.51281 0.51740 0.52622 0.52806 Eigenvalues --- 0.53057 0.53407 0.53538 0.55262 0.55420 Eigenvalues --- 0.56235 0.56641 0.57548 0.58907 0.59013 Eigenvalues --- 0.60821 0.61013 0.61163 0.62048 0.62461 Eigenvalues --- 0.63992 0.69244 0.71839 0.76195 0.76807 Eigenvalues --- 0.76993 0.77350 0.81007 0.89301 0.92672 Eigenvalues --- 0.94331 0.95125 0.96273 0.99126 0.99471 Eigenvalues --- 1.00025 1.00348 1.00715 1.00818 1.54344 Eigenvalues --- 1.99816 5.57758 17.592591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.209078 Eigenvector: 1 R1 -0.00543 R2 -0.00024 R3 -0.00763 R4 -0.00765 R5 -0.00320 R6 0.00333 R7 -0.00157 R8 0.00754 R9 -0.01327 R10 0.00103 R11 0.00717 R12 -0.00112 R13 0.00373 R14 0.00239 R15 -0.00189 R16 0.00094 R17 0.00050 R18 -0.00171 R19 0.00215 R20 -0.00349 R21 -0.00673 R22 -0.00756 R23 -0.00714 R24 0.00138 R25 -0.00654 R26 -0.01864 R27 -0.00024 R28 0.00460 R29 0.00379 R30 0.00040 R31 -0.00027 R32 -0.00777 R33 -0.01122 R34 0.00328 R35 -0.01145 R36 0.00024 R37 0.00347 R38 0.00412 R39 0.00380 R40 -0.01373 R41 -0.00163 R42 -0.01303 R43 -0.00905 R44 0.00178 R45 -0.00349 R46 0.00329 R47 0.01334 R48 -0.01271 R49 -0.00799 R50 -0.01831 R51 0.00653 R52 -0.04832 R53 0.01515 R54 -0.00690 R55 0.00237 R56 0.01462 R57 -0.02120 R58 -0.00026 R59 -0.02897 R60 -0.01070 R61 0.00349 R62 -0.00286 R63 -0.02553 R64 0.01654 R65 -0.01857 R66 0.01481 R67 -0.00529 R68 -0.00461 R69 -0.00742 R70 -0.00880 R71 0.00753 R72 -0.00836 R73 -0.00357 R74 -0.00901 R75 -0.00151 R76 -0.01084 R77 -0.00311 R78 0.00946 R79 -0.00295 R80 -0.01088 R81 0.02367 R82 0.01923 A1 -0.00060 A2 -0.00185 A3 0.00197 A4 -0.00658 A5 0.01224 A6 -0.00669 A7 0.00838 A8 0.00613 A9 -0.01516 A10 -0.00815 A11 -0.00564 A12 0.01359 A13 -0.00031 A14 -0.01455 A15 0.01509 A16 0.00398 A17 0.00094 A18 -0.00481 A19 0.00295 A20 0.00553 A21 -0.00840 A22 0.01785 A23 -0.01438 A24 -0.00389 A25 0.00668 A26 -0.00637 A27 -0.00030 A28 0.00417 A29 -0.00279 A30 -0.00138 A31 0.00188 A32 -0.00312 A33 -0.00278 A34 -0.00036 A35 -0.00123 A36 0.00532 A37 -0.00597 A38 -0.01038 A39 0.00632 A40 0.00057 A41 0.02363 A42 -0.01476 A43 0.01415 A44 0.01617 A45 -0.04790 A46 -0.01730 A47 0.00179 A48 0.03717 A49 0.02723 A50 0.02078 A51 0.00315 A52 -0.02007 A53 -0.03393 A54 0.00295 A55 -0.00052 A56 -0.01347 A57 0.00380 A58 -0.01930 A59 0.02561 A60 0.00238 A61 0.00187 A62 0.01480 A63 -0.01167 A64 0.00001 A65 0.00350 A66 -0.00982 A67 -0.02956 A68 -0.00864 A69 0.00120 A70 0.00456 A71 0.01345 A72 0.01906 A73 -0.01761 A74 -0.00773 A75 0.03106 A76 0.05885 A77 0.00548 A78 -0.07005 A79 -0.02267 A80 -0.01754 A81 0.01444 A82 0.00275 A83 0.02468 A84 -0.00069 A85 0.00038 A86 0.00283 A87 0.04568 A88 -0.00916 A89 -0.02034 A90 -0.01595 A91 0.00155 A92 0.01247 A93 -0.05060 A94 -0.04785 A95 0.01614 A96 0.06872 A97 0.00147 A98 -0.00407 A99 -0.00047 A100 0.00728 A101 -0.02326 A102 0.01105 A103 0.01694 A104 0.01359 A105 -0.02485 A106 -0.00883 A107 0.00052 A108 -0.01960 A109 0.00601 A110 0.00512 A111 0.00611 A112 0.00664 A113 0.00804 A114 0.01176 A115 -0.00638 A116 -0.00759 A117 -0.04139 A118 0.01719 A119 -0.02317 A120 0.06297 A121 -0.00171 A122 -0.08129 A123 0.06422 A124 0.05211 A125 0.01980 A126 -0.00626 A127 -0.01660 A128 -0.01197 A129 0.00555 A130 0.01084 A131 -0.01859 A132 0.03427 A133 0.00754 A134 -0.01584 A135 0.03873 A136 -0.04549 A137 0.00322 A138 -0.04977 A139 -0.02448 A140 0.00188 A141 -0.03602 A142 0.11131 D1 0.02276 D2 -0.03419 D3 -0.02662 D4 0.03013 D5 0.02436 D6 -0.04480 D7 -0.04774 D8 -0.03296 D9 0.02039 D10 0.03518 D11 0.01743 D12 0.00520 D13 -0.02867 D14 -0.04090 D15 -0.02228 D16 -0.04126 D17 0.03681 D18 0.01783 D19 0.05256 D20 -0.00399 D21 0.00875 D22 0.02380 D23 0.01342 D24 -0.00772 D25 0.00089 D26 -0.02025 D27 0.00174 D28 0.01967 D29 0.05059 D30 -0.00629 D31 0.03156 D32 -0.02532 D33 0.00184 D34 -0.01099 D35 0.00923 D36 -0.00359 D37 0.01279 D38 0.01308 D39 0.01480 D40 0.00537 D41 0.00566 D42 0.00738 D43 -0.01507 D44 -0.02932 D45 -0.00298 D46 -0.01723 D47 0.02140 D48 0.03007 D49 -0.00632 D50 0.00236 D51 -0.02287 D52 -0.00063 D53 0.00396 D54 0.02620 D55 -0.00469 D56 0.00371 D57 -0.01334 D58 -0.00495 D59 -0.00449 D60 -0.00435 D61 -0.00667 D62 0.00465 D63 0.00480 D64 0.00247 D65 0.03143 D66 -0.03014 D67 0.02333 D68 -0.03824 D69 0.01819 D70 -0.00808 D71 0.01880 D72 0.00373 D73 -0.02254 D74 0.00434 D75 -0.00308 D76 -0.02935 D77 -0.00247 D78 0.00203 D79 0.02276 D80 0.01288 D81 0.01352 D82 0.03424 D83 0.02437 D84 -0.00738 D85 0.01335 D86 0.00347 D87 -0.04734 D88 -0.03265 D89 -0.02821 D90 0.01367 D91 0.04146 D92 0.03768 D93 0.02883 D94 0.05662 D95 0.05284 D96 0.06352 D97 0.09131 D98 0.08754 D99 -0.05513 D100 -0.08547 D101 -0.05040 D102 -0.06874 D103 -0.09909 D104 -0.06402 D105 -0.07915 D106 -0.10950 D107 -0.07442 D108 -0.19372 D109 -0.20875 D110 -0.20274 D111 -0.04290 D112 -0.06121 D113 -0.01199 D114 -0.01226 D115 -0.03057 D116 0.01865 D117 -0.06124 D118 -0.07954 D119 -0.03033 D120 -0.01238 D121 -0.02645 D122 0.01637 D123 -0.05292 D124 -0.01511 D125 -0.03482 D126 -0.07143 D127 -0.03362 D128 -0.05333 D129 -0.05072 D130 -0.01292 D131 -0.03263 D132 0.05819 D133 0.03695 D134 0.04541 D135 0.09326 D136 0.08955 D137 0.04569 D138 0.07938 D139 0.07567 D140 0.03181 D141 0.08191 D142 0.07820 D143 0.03434 D144 -0.00808 D145 -0.00986 D146 -0.01347 D147 0.11535 D148 0.13653 D149 0.10296 D150 0.15716 D151 0.17835 D152 0.14477 D153 0.12338 D154 0.14456 D155 0.11099 D156 0.03944 D157 0.01294 D158 0.03681 D159 -0.10525 D160 -0.08594 D161 -0.09492 D162 -0.07561 D163 -0.09947 D164 -0.08015 D165 -0.01143 D166 -0.00913 D167 -0.04393 D168 0.08637 D169 0.06326 D170 0.04583 D171 0.02271 D172 0.07984 D173 0.05673 D174 0.02177 D175 0.02803 D176 0.00867 D177 -0.09050 D178 -0.10544 D179 -0.06986 D180 -0.10445 D181 -0.12268 D182 -0.12708 D183 0.00807 D184 0.01218 D185 0.01472 D186 -0.00753 D187 -0.00792 D188 0.00271 D189 0.03942 D190 0.04611 D191 0.08199 D192 -0.10685 D193 -0.06867 D194 -0.16759 D195 0.11205 D196 0.12996 D197 0.12565 D198 0.06866 D199 0.07667 D200 0.07120 D201 0.17909 D202 0.21797 D203 0.16686 D204 0.08740 D205 0.09141 D206 0.06236 D207 -0.04010 D208 -0.07052 D209 -0.00564 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.19211 -0.04188 -0.15023 Cosine: 0.892 > 0.840 Length: 1.161 GDIIS step was calculated using 3 of the last 72 vectors. Iteration 1 RMS(Cart)= 0.10887947 RMS(Int)= 0.00654719 Iteration 2 RMS(Cart)= 0.00877335 RMS(Int)= 0.00027947 Iteration 3 RMS(Cart)= 0.00023819 RMS(Int)= 0.00016280 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05694 -0.00027 -0.00001 -0.00025 -0.00026 2.05668 R2 2.03976 0.00048 -0.00003 0.00029 0.00025 2.04001 R3 2.05313 -0.00034 -0.00001 -0.00002 -0.00003 2.05310 R4 2.04848 -0.00051 0.00001 0.00063 0.00064 2.04912 R5 2.05027 0.00002 0.00007 0.00007 0.00014 2.05041 R6 2.08341 0.00031 -0.00009 -0.00001 -0.00010 2.08331 R7 2.09271 -0.00020 0.00005 -0.00043 -0.00039 2.09232 R8 2.07765 0.00005 -0.00011 -0.00047 -0.00058 2.07707 R9 2.07596 0.00078 -0.00000 0.00092 0.00092 2.07687 R10 2.06769 -0.00025 0.00004 0.00056 0.00060 2.06829 R11 2.07777 -0.00060 0.00007 0.00045 0.00052 2.07829 R12 2.06870 -0.00043 -0.00007 -0.00075 -0.00082 2.06788 R13 2.07849 0.00036 0.00013 0.00206 0.00218 2.08068 R14 2.06468 0.00031 -0.00011 -0.00042 -0.00053 2.06415 R15 2.06801 0.00072 0.00006 0.00043 0.00049 2.06850 R16 2.06991 -0.00091 0.00028 0.00145 0.00174 2.07165 R17 2.06638 0.00047 -0.00005 -0.00011 -0.00016 2.06622 R18 2.06467 0.00001 -0.00003 -0.00025 -0.00028 2.06439 R19 2.06325 0.00018 -0.00015 -0.00076 -0.00091 2.06234 R20 1.91100 -0.00041 -0.00000 -0.00014 -0.00014 1.91086 R21 1.92444 -0.00036 0.00001 0.00011 0.00011 1.92455 R22 1.90701 0.00051 -0.00010 -0.00026 -0.00036 1.90664 R23 1.90295 0.00068 -0.00022 -0.00093 -0.00116 1.90179 R24 1.85118 -0.00022 -0.00001 -0.00004 -0.00004 1.85113 R25 1.84860 -0.00004 0.00007 0.00096 0.00103 1.84963 R26 1.86116 0.00048 -0.00011 -0.00049 -0.00060 1.86056 R27 2.53214 0.00004 0.00014 0.00092 0.00105 2.53319 R28 2.53054 -0.00003 -0.00018 -0.00101 -0.00119 2.52935 R29 2.46506 0.00086 -0.00030 -0.00235 -0.00266 2.46240 R30 2.62243 0.00068 0.00059 0.00444 0.00502 2.62745 R31 2.63542 -0.00043 0.00006 -0.00000 0.00006 2.63549 R32 2.67269 -0.00004 -0.00003 -0.00049 -0.00052 2.67217 R33 2.62624 -0.00090 0.00032 0.00218 0.00250 2.62874 R34 2.52409 -0.00025 -0.00001 -0.00056 -0.00057 2.52352 R35 2.63360 -0.00038 0.00012 0.00149 0.00161 2.63521 R36 2.54892 0.00032 -0.00004 0.00002 -0.00003 2.54889 R37 2.56157 -0.00310 0.00021 0.00074 0.00094 2.56251 R38 2.52698 -0.00008 -0.00015 -0.00163 -0.00176 2.52522 R39 2.85386 0.00043 -0.00030 -0.00184 -0.00224 2.85162 R40 2.65137 0.00294 0.00080 0.00771 0.00862 2.65999 R41 2.55373 -0.00114 -0.00033 -0.00326 -0.00360 2.55014 R42 2.60502 0.00138 0.00069 0.00651 0.00734 2.61236 R43 2.79623 0.00308 0.00023 0.00353 0.00376 2.79999 R44 2.87033 0.00067 -0.00010 0.00062 0.00038 2.87070 R45 2.59324 0.00358 -0.00092 -0.00425 -0.00517 2.58807 R46 2.33000 -0.00189 0.00012 0.00006 0.00018 2.33017 R47 2.91955 0.00365 -0.00126 -0.00637 -0.00764 2.91191 R48 2.90662 -0.00070 0.00059 0.00378 0.00436 2.91098 R49 2.66218 -0.00146 0.00067 0.00303 0.00370 2.66588 R50 2.93164 -0.00143 -0.00000 0.00046 0.00043 2.93207 R51 2.90472 0.00026 -0.00036 -0.00043 -0.00070 2.90402 R52 2.65789 -0.00031 0.00032 0.00196 0.00228 2.66017 R53 2.90174 -0.00062 0.00023 0.00034 0.00058 2.90232 R54 2.71709 -0.00128 -0.00031 -0.00258 -0.00289 2.71420 R55 2.95114 -0.00093 0.00038 0.00487 0.00514 2.95628 R56 2.66330 0.00148 -0.00012 0.00068 0.00056 2.66386 R57 2.88170 0.00021 -0.00054 -0.00355 -0.00409 2.87761 R58 2.72623 -0.00054 0.00088 0.00732 0.00820 2.73443 R59 2.85795 0.00121 0.00015 0.00181 0.00195 2.85990 R60 2.68971 0.00026 -0.00039 -0.00546 -0.00576 2.68395 R61 2.72588 -0.00146 -0.00011 -0.00429 -0.00439 2.72148 R62 2.70809 -0.00008 0.00044 0.00402 0.00447 2.71256 R63 2.70420 0.00437 -0.00068 -0.00646 -0.00714 2.69706 R64 2.72691 0.00064 -0.00019 0.00117 0.00094 2.72785 R65 2.72396 0.00041 -0.00099 -0.00557 -0.00656 2.71740 R66 2.76227 -0.00118 0.00040 0.00245 0.00285 2.76512 R67 3.02791 -0.00036 0.00033 0.00233 0.00265 3.03056 R68 1.83903 -0.00084 0.00011 0.00063 0.00075 1.83977 R69 3.03652 0.00078 0.00025 0.00181 0.00206 3.03858 R70 1.83711 0.00019 0.00002 0.00051 0.00054 1.83764 R71 3.01122 0.00011 -0.00009 -0.00132 -0.00141 3.00981 R72 1.83787 0.00229 0.00054 0.00764 0.00818 1.84605 R73 3.01688 0.00324 -0.00034 -0.00173 -0.00207 3.01481 R74 1.83375 0.00144 -0.00001 0.00091 0.00090 1.83465 R75 2.80980 0.00025 -0.00024 -0.00134 -0.00157 2.80823 R76 2.80666 0.00108 0.00048 0.00345 0.00394 2.81059 R77 2.78593 0.00102 -0.00009 -0.00028 -0.00037 2.78556 R78 3.03047 -0.00013 0.00074 0.00462 0.00537 3.03584 R79 3.05911 -0.00447 0.00069 0.00565 0.00634 3.06545 R80 3.01201 -0.00222 0.00033 0.00225 0.00258 3.01459 R81 2.99932 0.01088 -0.00176 -0.00942 -0.01118 2.98814 R82 3.12853 -0.00027 0.00045 0.00380 0.00425 3.13278 A1 2.02083 0.00000 -0.00005 -0.00047 -0.00053 2.02030 A2 2.01359 -0.00001 0.00019 0.00155 0.00173 2.01532 A3 2.24872 0.00000 -0.00013 -0.00104 -0.00117 2.24755 A4 2.16353 0.00032 0.00008 0.00165 0.00172 2.16525 A5 2.13634 0.00001 -0.00013 -0.00142 -0.00156 2.13478 A6 1.98319 -0.00032 0.00003 -0.00033 -0.00031 1.98288 A7 2.02853 -0.00008 -0.00010 -0.00051 -0.00062 2.02791 A8 1.92802 0.00104 -0.00019 -0.00050 -0.00070 1.92732 A9 2.32655 -0.00096 0.00032 0.00110 0.00140 2.32795 A10 2.21885 0.00020 0.00008 0.00073 0.00081 2.21966 A11 1.84144 -0.00035 0.00022 0.00059 0.00081 1.84225 A12 2.22277 0.00016 -0.00031 -0.00135 -0.00167 2.22110 A13 2.05975 0.00010 0.00002 -0.00018 -0.00016 2.05959 A14 2.14764 -0.00026 0.00012 0.00035 0.00046 2.14810 A15 2.07571 0.00017 -0.00015 -0.00022 -0.00038 2.07534 A16 2.06849 -0.00024 0.00005 0.00018 0.00021 2.06870 A17 2.06753 0.00008 0.00036 0.00261 0.00294 2.07048 A18 2.14704 0.00016 -0.00042 -0.00281 -0.00320 2.14384 A19 2.12099 0.00112 -0.00102 -0.00540 -0.00659 2.11440 A20 2.01197 0.00026 0.00029 0.00037 0.00050 2.01247 A21 2.15021 -0.00138 0.00074 0.00495 0.00591 2.15612 A22 2.07822 0.00047 -0.00032 -0.00150 -0.00197 2.07625 A23 2.03935 -0.00086 0.00030 0.00103 0.00117 2.04052 A24 2.16547 0.00039 0.00002 0.00040 0.00071 2.16618 A25 2.03105 -0.00156 0.00024 -0.00097 -0.00075 2.03029 A26 2.12726 -0.00080 0.00032 0.00192 0.00223 2.12949 A27 2.12488 0.00236 -0.00056 -0.00094 -0.00152 2.12336 A28 2.01683 0.00118 0.00029 0.00389 0.00418 2.02101 A29 2.16197 -0.00149 -0.00027 -0.00364 -0.00392 2.15805 A30 2.10439 0.00031 -0.00001 -0.00025 -0.00027 2.10412 A31 1.83184 0.00029 0.00004 0.00116 0.00119 1.83303 A32 1.92234 -0.00055 -0.00008 -0.00146 -0.00151 1.92083 A33 1.93494 -0.00041 0.00028 0.00255 0.00286 1.93779 A34 1.91593 -0.00036 0.00050 0.00091 0.00146 1.91739 A35 1.93805 -0.00024 -0.00063 -0.00465 -0.00523 1.93283 A36 1.91918 0.00121 -0.00009 0.00143 0.00119 1.92037 A37 1.93132 0.00008 0.00009 0.00340 0.00351 1.93483 A38 1.96430 -0.00017 0.00034 -0.00089 -0.00056 1.96374 A39 1.94209 0.00003 -0.00029 -0.00006 -0.00036 1.94173 A40 1.77610 -0.00117 0.00050 0.00002 0.00048 1.77658 A41 1.95566 0.00099 -0.00029 -0.00064 -0.00094 1.95471 A42 1.88835 0.00018 -0.00028 -0.00196 -0.00222 1.88612 A43 1.90004 -0.00020 -0.00046 -0.00106 -0.00149 1.89855 A44 1.90124 -0.00025 -0.00035 -0.00249 -0.00280 1.89843 A45 1.87706 0.00103 -0.00024 0.00014 -0.00016 1.87690 A46 1.75315 0.00089 0.00059 0.00353 0.00385 1.75700 A47 1.99251 -0.00069 -0.00009 -0.00388 -0.00385 1.98866 A48 2.03435 -0.00082 0.00050 0.00357 0.00421 2.03856 A49 1.92355 -0.00013 -0.00035 -0.00249 -0.00283 1.92072 A50 1.94648 -0.00019 -0.00024 -0.00232 -0.00255 1.94394 A51 1.89303 -0.00007 0.00054 0.00356 0.00409 1.89712 A52 1.80645 -0.00040 0.00043 0.00147 0.00186 1.80831 A53 2.00127 0.00089 -0.00063 -0.00183 -0.00245 1.99883 A54 1.89260 -0.00012 0.00023 0.00138 0.00161 1.89421 A55 1.95483 0.00029 -0.00036 -0.00018 -0.00042 1.95440 A56 1.93808 0.00085 -0.00023 -0.00019 -0.00026 1.93782 A57 1.94074 -0.00016 -0.00044 -0.00140 -0.00194 1.93881 A58 1.80141 -0.00045 0.00005 0.00314 0.00273 1.80414 A59 1.93526 -0.00005 0.00027 -0.00124 -0.00083 1.93442 A60 1.88797 -0.00052 0.00080 0.00019 0.00110 1.88907 A61 1.89432 0.00063 -0.00068 -0.00176 -0.00244 1.89189 A62 1.91853 0.00089 0.00072 0.00650 0.00720 1.92573 A63 1.88854 -0.00054 -0.00017 -0.00132 -0.00155 1.88699 A64 1.99884 -0.00067 0.00010 -0.00518 -0.00504 1.99380 A65 1.85765 0.00119 -0.00124 -0.00610 -0.00734 1.85031 A66 1.90234 -0.00151 0.00121 0.00757 0.00874 1.91108 A67 1.88984 0.00005 0.00066 0.00284 0.00349 1.89333 A68 1.90227 0.00026 -0.00043 0.00001 -0.00044 1.90183 A69 1.92816 -0.00031 -0.00009 -0.00021 -0.00029 1.92787 A70 2.00449 -0.00088 -0.00020 -0.00120 -0.00130 2.00319 A71 1.79825 -0.00016 0.00018 -0.00101 -0.00098 1.79727 A72 1.93838 0.00099 -0.00008 -0.00039 -0.00039 1.93799 A73 1.92780 -0.00050 0.00015 0.00180 0.00194 1.92973 A74 1.86208 0.00047 0.00007 0.00167 0.00173 1.86381 A75 1.91678 0.00056 -0.00029 0.00056 0.00028 1.91706 A76 2.00773 0.00138 0.00020 0.00040 0.00061 2.00834 A77 1.82577 0.00047 -0.00057 -0.00470 -0.00527 1.82050 A78 1.92362 -0.00243 0.00041 0.00025 0.00066 1.92428 A79 1.87649 -0.00038 0.00001 -0.00476 -0.00472 1.87177 A80 1.87415 0.00018 0.00014 -0.00054 -0.00047 1.87368 A81 1.91447 -0.00007 -0.00050 -0.00021 -0.00065 1.91383 A82 2.02551 0.00028 -0.00063 0.00488 0.00446 2.02997 A83 1.84822 0.00099 -0.00019 -0.00455 -0.00521 1.84302 A84 1.92319 -0.00101 0.00112 0.00482 0.00613 1.92932 A85 1.89629 0.00020 -0.00061 -0.00191 -0.00254 1.89375 A86 1.91508 0.00234 -0.00101 -0.00409 -0.00512 1.90997 A87 1.85903 0.00083 0.00069 0.00313 0.00382 1.86285 A88 1.97238 -0.00194 0.00033 -0.00258 -0.00226 1.97012 A89 1.90745 0.00060 0.00029 0.00162 0.00191 1.90936 A90 1.91013 -0.00186 0.00034 0.00415 0.00449 1.91462 A91 1.91399 -0.00043 0.00039 0.00177 0.00216 1.91615 A92 1.92541 0.00175 -0.00016 -0.00187 -0.00204 1.92337 A93 1.85656 0.00082 -0.00023 -0.00061 -0.00084 1.85572 A94 1.91997 -0.00033 -0.00027 0.00083 0.00057 1.92054 A95 1.91299 0.00097 0.00004 0.00285 0.00289 1.91588 A96 1.93394 -0.00274 0.00024 -0.00295 -0.00272 1.93122 A97 1.93622 0.00001 0.00000 -0.00002 -0.00002 1.93620 A98 2.07401 -0.00024 0.00016 0.00110 0.00126 2.07527 A99 1.83098 -0.00051 0.00016 0.00117 0.00133 1.83231 A100 1.84074 0.00015 -0.00023 -0.00094 -0.00117 1.83957 A101 2.24366 -0.00006 0.00045 0.00082 0.00125 2.24491 A102 2.15976 -0.00009 -0.00043 -0.00120 -0.00163 2.15813 A103 2.04024 0.00047 -0.00118 -0.00657 -0.00830 2.03194 A104 2.07922 0.00498 -0.00268 -0.02004 -0.02363 2.05559 A105 2.11763 -0.00531 0.00064 0.01313 0.01230 2.12993 A106 2.04377 0.00135 -0.00073 -0.00286 -0.00361 2.04017 A107 2.03242 -0.00074 0.00030 -0.00105 -0.00076 2.03166 A108 2.08204 -0.00097 0.00016 -0.00127 -0.00113 2.08091 A109 2.06562 -0.00061 0.00108 0.00596 0.00578 2.07140 A110 2.03279 0.00010 0.00101 0.00710 0.00689 2.03968 A111 2.14026 0.00041 0.00089 0.00819 0.00786 2.14812 A112 1.94805 -0.00044 -0.00006 -0.00148 -0.00154 1.94651 A113 1.95391 0.00030 -0.00058 -0.00321 -0.00379 1.95012 A114 1.97266 -0.00349 -0.00279 -0.03031 -0.03310 1.93956 A115 1.90580 0.00147 -0.00090 -0.00262 -0.00353 1.90227 A116 1.95135 -0.00033 0.00073 0.00151 0.00221 1.95356 A117 1.87669 -0.00090 0.00045 -0.00618 -0.00626 1.87043 A118 1.86298 0.00056 -0.00002 -0.00018 -0.00019 1.86279 A119 1.90961 -0.00044 0.00014 0.00289 0.00303 1.91263 A120 1.92662 -0.00129 -0.00091 -0.00727 -0.00818 1.91844 A121 2.10026 0.00313 -0.00120 -0.00410 -0.00531 2.09496 A122 2.08144 -0.00193 -0.00188 -0.00792 -0.00981 2.07163 A123 2.09808 0.00010 -0.00162 -0.00899 -0.01061 2.08747 A124 2.26751 -0.00646 0.00138 0.01367 0.01506 2.28256 A125 1.80837 -0.00005 -0.00008 -0.00066 -0.00075 1.80762 A126 2.01310 0.00000 0.00017 0.00088 0.00106 2.01416 A127 1.78920 0.00006 0.00032 0.00185 0.00218 1.79137 A128 2.02813 -0.00043 0.00016 0.00184 0.00199 2.03012 A129 1.78017 -0.00043 0.00005 0.00007 0.00011 1.78029 A130 2.01132 0.00079 -0.00058 -0.00382 -0.00440 2.00692 A131 1.99830 0.00213 0.00109 0.01137 0.01242 2.01072 A132 1.85301 0.00074 -0.00141 -0.01277 -0.01418 1.83883 A133 1.78089 -0.00220 -0.00063 -0.00452 -0.00515 1.77574 A134 2.01528 -0.00246 -0.00065 -0.00689 -0.00754 2.00774 A135 1.99256 0.00048 0.00025 0.00597 0.00621 1.99878 A136 1.79755 0.00129 0.00129 0.00571 0.00698 1.80453 A137 2.04986 -0.00038 -0.00004 -0.00016 -0.00020 2.04967 A138 1.76380 0.00194 0.00011 -0.00138 -0.00127 1.76253 A139 1.72994 0.00007 0.00020 0.00148 0.00168 1.73161 A140 2.07926 -0.00059 0.00015 0.00167 0.00182 2.08108 A141 1.98369 0.00099 -0.00063 -0.00466 -0.00530 1.97839 A142 1.80792 -0.00206 0.00030 0.00368 0.00398 1.81190 D1 3.13906 -0.00029 0.00043 -0.00144 -0.00100 3.13805 D2 -0.01334 -0.00024 0.00091 0.00347 0.00438 -0.00896 D3 3.13944 0.00004 0.00009 0.00192 0.00202 3.14146 D4 0.00860 -0.00002 -0.00039 -0.00295 -0.00334 0.00527 D5 -3.10155 -0.00008 0.00161 0.00895 0.01057 -3.09098 D6 0.02362 0.00005 0.00016 0.00208 0.00224 0.02586 D7 3.09644 0.00023 -0.00185 -0.00729 -0.00914 3.08730 D8 0.24739 0.00024 -0.00097 -0.00222 -0.00317 0.24422 D9 -0.02902 0.00010 -0.00043 -0.00058 -0.00101 -0.03003 D10 -2.87807 0.00011 0.00045 0.00450 0.00495 -2.87312 D11 0.02050 0.00012 -0.00054 -0.00212 -0.00265 0.01785 D12 -3.13729 0.00059 -0.00169 -0.00406 -0.00574 3.14015 D13 -3.13344 -0.00021 0.00070 0.00442 0.00512 -3.12832 D14 -0.00805 0.00025 -0.00044 0.00248 0.00203 -0.00602 D15 -0.02422 -0.00038 0.00108 0.00267 0.00375 -0.02047 D16 3.13172 -0.00061 0.00129 0.00754 0.00884 3.14056 D17 3.13327 0.00003 -0.00051 -0.00573 -0.00625 3.12702 D18 0.00603 -0.00020 -0.00030 -0.00086 -0.00116 0.00486 D19 -0.00904 -0.00020 0.00018 -0.00284 -0.00265 -0.01169 D20 3.11733 -0.00059 0.00170 0.00521 0.00692 3.12425 D21 -0.00237 0.00017 -0.00040 -0.00074 -0.00114 -0.00351 D22 -3.12432 -0.00039 0.00099 0.00159 0.00257 -3.12175 D23 0.02091 -0.00021 0.00051 -0.00119 -0.00068 0.02023 D24 2.88783 -0.00021 -0.00015 -0.00553 -0.00566 2.88217 D25 -3.13694 0.00026 -0.00064 -0.00311 -0.00375 -3.14069 D26 -0.27002 0.00025 -0.00130 -0.00745 -0.00873 -0.27874 D27 0.01177 0.00034 -0.00069 -0.00049 -0.00118 0.01059 D28 3.13963 0.00055 -0.00089 -0.00515 -0.00604 3.13359 D29 -2.90078 -0.00084 0.00267 0.00769 0.01035 -2.89043 D30 -0.28984 -0.00113 0.00193 -0.00326 -0.00133 -0.29117 D31 0.25529 -0.00107 0.00288 0.01260 0.01548 0.27077 D32 2.86622 -0.00136 0.00214 0.00165 0.00380 2.87002 D33 -0.00447 0.00049 -0.00114 -0.00530 -0.00655 -0.01102 D34 -3.13839 -0.00006 0.00129 0.00713 0.00842 -3.12997 D35 3.11993 0.00087 -0.00184 -0.00718 -0.00921 3.11072 D36 -0.01400 0.00032 0.00059 0.00526 0.00576 -0.00824 D37 -0.88730 0.00006 0.00178 0.00048 0.00220 -0.88510 D38 1.12135 -0.00011 0.00206 0.00158 0.00361 1.12496 D39 -3.02473 0.00014 0.00154 -0.00270 -0.00118 -3.02591 D40 2.27149 -0.00031 0.00247 0.00238 0.00489 2.27637 D41 -2.00306 -0.00049 0.00276 0.00347 0.00630 -1.99675 D42 0.13405 -0.00023 0.00224 -0.00081 0.00151 0.13556 D43 3.01249 -0.00044 -0.00130 0.00540 0.00439 3.01687 D44 0.18788 0.00011 0.01340 0.04777 0.06057 0.24844 D45 -0.13633 0.00008 -0.00358 -0.00634 -0.00981 -0.14615 D46 -2.96095 0.00064 0.01112 0.03602 0.04637 -2.91458 D47 -0.00249 0.00017 -0.00101 -0.00479 -0.00598 -0.00847 D48 3.13817 0.00039 0.00046 0.00411 0.00433 -3.14068 D49 3.12033 0.00020 -0.00218 -0.00913 -0.01138 3.10895 D50 -0.02219 0.00042 -0.00071 -0.00023 -0.00107 -0.02326 D51 -3.00547 -0.00034 0.00247 -0.00071 0.00183 -3.00363 D52 -0.18829 0.00111 -0.01302 -0.05058 -0.06409 -0.25237 D53 0.15451 -0.00038 0.00362 0.00357 0.00717 0.16168 D54 2.97169 0.00107 -0.01187 -0.04630 -0.05875 2.91294 D55 -3.10378 -0.00033 0.00017 -0.00850 -0.00838 -3.11216 D56 0.03861 0.00041 -0.00155 -0.01244 -0.01404 0.02458 D57 0.03874 -0.00055 -0.00131 -0.01739 -0.01865 0.02009 D58 -3.10206 0.00020 -0.00303 -0.02133 -0.02431 -3.12636 D59 -2.24659 0.00004 -0.00224 -0.00273 -0.00492 -2.25151 D60 2.00735 0.00009 -0.00207 -0.00288 -0.00492 2.00243 D61 -0.11662 -0.00012 -0.00222 -0.00190 -0.00410 -0.12072 D62 0.89402 0.00027 -0.00068 0.00665 0.00594 0.89996 D63 -1.13522 0.00031 -0.00051 0.00650 0.00593 -1.12929 D64 3.02399 0.00011 -0.00066 0.00748 0.00676 3.03075 D65 3.03418 0.00011 0.00156 0.01997 0.02166 3.05584 D66 0.21437 0.00059 -0.00730 -0.05564 -0.06306 0.15130 D67 -0.10818 -0.00061 0.00322 0.02377 0.02712 -0.08105 D68 -2.92800 -0.00013 -0.00564 -0.05184 -0.05760 -2.98559 D69 -0.59560 0.00025 -0.00167 -0.01635 -0.01803 -0.61363 D70 -2.67905 0.00076 -0.00146 -0.01325 -0.01472 -2.69378 D71 1.54611 0.00071 -0.00170 -0.01493 -0.01662 1.52948 D72 1.49541 -0.00056 -0.00096 -0.01582 -0.01680 1.47861 D73 -0.58805 -0.00005 -0.00075 -0.01272 -0.01349 -0.60154 D74 -2.64607 -0.00011 -0.00099 -0.01440 -0.01540 -2.66147 D75 -2.77419 -0.00057 -0.00114 -0.01836 -0.01951 -2.79370 D76 1.42554 -0.00006 -0.00093 -0.01526 -0.01621 1.40933 D77 -0.63249 -0.00012 -0.00117 -0.01694 -0.01811 -0.65059 D78 -1.75041 -0.00022 0.00063 0.00772 0.00834 -1.74207 D79 0.40041 0.00095 0.00112 0.01122 0.01233 0.41274 D80 2.50362 -0.00052 0.00182 0.01330 0.01510 2.51872 D81 2.46519 0.00045 0.00008 0.00411 0.00418 2.46937 D82 -1.66717 0.00163 0.00057 0.00762 0.00817 -1.65900 D83 0.43604 0.00015 0.00128 0.00969 0.01094 0.44698 D84 0.40272 -0.00017 0.00029 0.00564 0.00593 0.40864 D85 2.55354 0.00100 0.00077 0.00915 0.00992 2.56345 D86 -1.62644 -0.00048 0.00148 0.01122 0.01269 -1.61375 D87 -0.78693 -0.00110 0.00285 0.00122 0.00406 -0.78287 D88 1.38569 -0.00024 0.00252 0.00516 0.00770 1.39339 D89 -2.95343 -0.00103 0.00281 0.00375 0.00654 -2.94689 D90 0.59055 0.00048 -0.00178 -0.03342 -0.03522 0.55533 D91 -1.49543 -0.00041 -0.00135 -0.03499 -0.03633 -1.53177 D92 2.76974 0.00046 -0.00242 -0.03634 -0.03870 2.73104 D93 2.58563 0.00054 -0.00206 -0.03496 -0.03711 2.54851 D94 0.49964 -0.00035 -0.00163 -0.03652 -0.03823 0.46142 D95 -1.51837 0.00051 -0.00270 -0.03787 -0.04060 -1.55897 D96 -1.50673 -0.00024 -0.00108 -0.03030 -0.03144 -1.53818 D97 2.69047 -0.00113 -0.00066 -0.03186 -0.03256 2.65791 D98 0.67245 -0.00026 -0.00173 -0.03321 -0.03493 0.63753 D99 -3.00456 -0.00018 0.00127 0.00643 0.00765 -2.99690 D100 -0.87436 -0.00040 0.00108 0.00778 0.00882 -0.86554 D101 1.23591 0.00023 0.00100 0.00595 0.00697 1.24288 D102 1.28446 -0.00027 0.00164 0.00688 0.00855 1.29301 D103 -2.86853 -0.00050 0.00145 0.00822 0.00972 -2.85881 D104 -0.75825 0.00013 0.00137 0.00640 0.00787 -0.75039 D105 -0.87772 0.00041 0.00104 0.00717 0.00820 -0.86953 D106 1.25247 0.00018 0.00085 0.00851 0.00936 1.26184 D107 -2.92044 0.00081 0.00077 0.00669 0.00751 -2.91293 D108 2.35784 -0.00047 -0.00410 -0.05097 -0.05507 2.30276 D109 -1.81525 -0.00043 -0.00492 -0.05468 -0.05951 -1.87476 D110 0.21836 -0.00040 -0.00381 -0.05028 -0.05418 0.16418 D111 2.69374 0.00009 0.00023 0.01261 0.01285 2.70659 D112 0.58487 -0.00113 -0.00012 0.00876 0.00865 0.59352 D113 -1.52794 0.00077 -0.00035 0.01152 0.01117 -1.51677 D114 -1.52182 -0.00039 -0.00005 0.00940 0.00935 -1.51247 D115 2.65249 -0.00161 -0.00039 0.00555 0.00515 2.65765 D116 0.53969 0.00029 -0.00063 0.00831 0.00767 0.54736 D117 0.61046 0.00037 -0.00043 0.00874 0.00832 0.61878 D118 -1.49841 -0.00085 -0.00078 0.00489 0.00412 -1.49430 D119 2.67197 0.00105 -0.00101 0.00765 0.00664 2.67860 D120 1.14588 0.00016 -0.00152 0.00169 0.00017 1.14605 D121 -1.01220 -0.00024 -0.00103 0.00348 0.00244 -1.00976 D122 -3.02076 -0.00018 -0.00136 0.00181 0.00048 -3.02028 D123 2.04911 -0.00038 0.00260 0.05668 0.05936 2.10847 D124 -0.04871 -0.00051 0.00282 0.05777 0.06062 0.01191 D125 -2.18838 -0.00014 0.00194 0.05186 0.05379 -2.13459 D126 -2.13658 0.00013 0.00209 0.05820 0.06032 -2.07626 D127 2.04878 -0.00000 0.00231 0.05930 0.06158 2.11037 D128 -0.09088 0.00036 0.00143 0.05338 0.05475 -0.03614 D129 -0.08505 -0.00038 0.00277 0.05842 0.06120 -0.02385 D130 -2.18287 -0.00050 0.00299 0.05951 0.06246 -2.12041 D131 1.96065 -0.00014 0.00210 0.05359 0.05562 2.01627 D132 1.52339 0.00006 0.00106 0.03644 0.03749 1.56088 D133 -0.66374 -0.00016 0.00166 0.03864 0.04009 -0.62364 D134 -2.62727 0.00068 0.00102 0.03544 0.03668 -2.59059 D135 0.90728 0.00014 0.00458 0.02434 0.02889 0.93617 D136 3.02651 0.00076 0.00330 0.01721 0.02049 3.04699 D137 -1.12671 -0.00113 0.00413 0.02052 0.02463 -1.10208 D138 -1.23046 -0.00090 0.00485 0.02536 0.03019 -1.20027 D139 0.88876 -0.00028 0.00357 0.01823 0.02179 0.91055 D140 3.01873 -0.00217 0.00441 0.02154 0.02594 3.04467 D141 2.97445 -0.00090 0.00551 0.03109 0.03662 3.01107 D142 -1.18951 -0.00028 0.00422 0.02396 0.02822 -1.16129 D143 0.94046 -0.00217 0.00506 0.02727 0.03236 0.97282 D144 -2.14090 -0.00142 -0.00014 0.00106 0.00091 -2.13999 D145 -0.10787 -0.00034 -0.00166 -0.00477 -0.00641 -0.11429 D146 2.05641 -0.00131 -0.00159 -0.01033 -0.01193 2.04448 D147 -2.73342 -0.00024 -0.00049 -0.01334 -0.01384 -2.74727 D148 1.43600 -0.00062 -0.00069 -0.01488 -0.01558 1.42041 D149 -0.68208 0.00018 -0.00072 -0.01708 -0.01780 -0.69988 D150 1.42631 0.00011 -0.00088 -0.01622 -0.01714 1.40917 D151 -0.68745 -0.00027 -0.00109 -0.01776 -0.01888 -0.70634 D152 -2.80553 0.00053 -0.00112 -0.01995 -0.02110 -2.82663 D153 -0.60525 0.00020 -0.00094 -0.01385 -0.01475 -0.62000 D154 -2.71901 -0.00019 -0.00114 -0.01539 -0.01649 -2.73550 D155 1.44610 0.00062 -0.00117 -0.01758 -0.01871 1.42739 D156 -1.27517 -0.00059 -0.00125 0.02614 0.02488 -1.25029 D157 0.74022 -0.00075 -0.00044 0.02880 0.02826 0.76848 D158 2.89500 -0.00138 -0.00060 0.02653 0.02590 2.92089 D159 -2.91037 -0.00079 0.00032 -0.00344 -0.00312 -2.91349 D160 0.57205 -0.00082 0.00129 0.00234 0.00363 0.57568 D161 -0.76594 -0.00017 0.00070 0.00037 0.00107 -0.76487 D162 2.71648 -0.00020 0.00166 0.00616 0.00782 2.72430 D163 1.29259 -0.00041 0.00040 -0.00524 -0.00484 1.28775 D164 -1.50818 -0.00044 0.00136 0.00055 0.00191 -1.50627 D165 1.79505 -0.00043 0.00135 -0.00115 0.00021 1.79527 D166 -0.27395 -0.00039 0.00163 -0.00094 0.00071 -0.27324 D167 -2.44153 -0.00096 0.00151 0.00136 0.00288 -2.43865 D168 -3.07087 -0.00016 -0.00046 0.08305 0.08265 -2.98822 D169 0.40219 -0.00077 0.01518 0.13139 0.14653 0.54872 D170 -0.97179 -0.00034 -0.00076 0.07967 0.07910 -0.89269 D171 2.50127 -0.00095 0.01489 0.12802 0.14298 2.64425 D172 1.12793 0.00038 -0.00058 0.08090 0.08023 1.20816 D173 -1.68219 -0.00023 0.01507 0.12924 0.14411 -1.53808 D174 1.61724 0.00002 -0.00097 -0.05959 -0.06058 1.55666 D175 -0.40279 -0.00002 -0.00063 -0.05148 -0.05199 -0.45478 D176 -2.60624 -0.00040 -0.00042 -0.05748 -0.05785 -2.66409 D177 2.53520 0.00041 0.00052 0.01749 0.01800 2.55320 D178 0.48962 -0.00058 0.00072 0.01719 0.01792 0.50754 D179 -1.67883 0.00267 -0.00011 0.01659 0.01648 -1.66234 D180 -2.04860 -0.00168 -0.00040 0.00254 0.00213 -2.04646 D181 0.01940 -0.00122 -0.00005 0.00579 0.00574 0.02514 D182 2.14158 -0.00277 -0.00020 0.00681 0.00660 2.14818 D183 2.76927 -0.00022 0.00037 -0.00638 -0.00601 2.76326 D184 0.53308 0.00037 0.00011 -0.00884 -0.00872 0.52435 D185 -1.66681 -0.00068 0.00050 -0.00593 -0.00543 -1.67224 D186 -1.53367 -0.00003 0.00134 0.01163 0.01297 -1.52069 D187 0.69320 -0.00035 0.00161 0.01351 0.01512 0.70831 D188 2.89560 0.00005 0.00101 0.00982 0.01083 2.90643 D189 1.97443 -0.00342 -0.03023 -0.24504 -0.27532 1.69911 D190 -0.27033 -0.00234 -0.02903 -0.23389 -0.26286 -0.53319 D191 -2.14704 -0.00316 -0.02974 -0.23440 -0.26416 -2.41120 D192 -0.08664 -0.00025 0.00065 -0.01620 -0.01555 -0.10219 D193 -2.37890 -0.00087 0.00038 -0.01713 -0.01674 -2.39565 D194 2.05617 0.00083 -0.00001 -0.02102 -0.02103 2.03513 D195 -2.85289 -0.00145 0.00585 0.02084 0.02668 -2.82621 D196 -0.98409 -0.00161 0.00587 0.02069 0.02655 -0.95753 D197 1.22926 -0.00199 0.00574 0.02070 0.02645 1.25570 D198 1.76233 0.00038 -0.00299 -0.04345 -0.04639 1.71594 D199 -0.47242 -0.00125 -0.00278 -0.04289 -0.04573 -0.51815 D200 -2.65610 -0.00130 -0.00366 -0.05046 -0.05412 -2.71022 D201 2.85443 0.00013 0.00202 0.03153 0.03354 2.88797 D202 0.58049 -0.00066 0.00185 0.03177 0.03362 0.61411 D203 -1.64296 0.00025 0.00234 0.03362 0.03596 -1.60700 D204 -2.62014 0.00010 -0.00161 -0.01888 -0.02050 -2.64064 D205 -0.45458 0.00148 -0.00056 -0.00463 -0.00521 -0.45978 D206 1.74381 -0.00039 -0.00030 -0.00550 -0.00577 1.73804 D207 -3.01569 -0.00080 0.00001 -0.00433 -0.00432 -3.02001 D208 -0.82617 -0.00070 -0.00023 -0.00593 -0.00615 -0.83233 D209 1.45573 -0.00240 -0.00024 -0.00412 -0.00437 1.45136 Item Value Threshold Converged? Maximum Force 0.010881 0.002500 NO RMS Force 0.001212 0.001667 YES Maximum Displacement 0.810852 0.010000 NO RMS Displacement 0.107322 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.120909 -4.028273 -4.229938 2 1 0 -2.050743 -0.783228 1.334541 3 1 0 7.289024 -0.566667 3.715692 4 1 0 5.006621 -0.463775 2.929571 5 1 0 6.152938 -1.179883 -1.047205 6 1 0 9.042877 -0.401969 1.865075 7 1 0 8.667238 -2.100885 2.081231 8 1 0 -5.713439 1.542876 0.838614 9 1 0 2.759897 0.593187 2.817668 10 1 0 -4.182768 -0.241930 1.264396 11 1 0 3.331630 -1.663641 2.300277 12 1 0 -4.806310 2.095864 -1.742177 13 1 0 1.988416 0.883766 -0.124991 14 1 0 -4.533088 -1.322928 -1.574511 15 1 0 3.925129 -0.995930 -0.467804 16 1 0 -4.027317 3.445281 0.149628 17 1 0 -3.038496 2.115562 0.791687 18 1 0 3.285266 3.021059 1.581587 19 1 0 1.513198 2.795115 1.600530 20 1 0 1.732589 -4.376029 -2.006837 21 1 0 1.605186 -3.456297 -0.547666 22 1 0 10.653759 -1.778041 -1.201782 23 1 0 10.319694 -1.652821 0.494746 24 1 0 -7.322755 0.502697 -0.287384 25 1 0 0.349885 0.504797 1.515064 26 1 0 1.141596 -1.770956 1.009552 27 6 0 -1.791560 -3.633124 -3.270830 28 6 0 -1.864267 -1.421264 0.483943 29 6 0 -0.920119 -2.718331 -0.929036 30 6 0 -2.161181 -2.401135 -1.480550 31 6 0 -0.092952 -3.567097 -1.700353 32 6 0 7.080082 -0.769078 2.668907 33 6 0 5.814027 -0.703177 2.246494 34 6 0 6.441245 -1.115014 -0.003192 35 6 0 7.747112 -1.216550 0.321589 36 6 0 8.689750 -1.423174 -0.802753 37 6 0 8.227596 -1.136650 1.760494 38 6 0 -5.453699 0.941757 -0.044161 39 6 0 2.255270 0.229654 1.911538 40 6 0 -4.798952 -0.389618 0.371973 41 6 0 2.940320 -1.084247 1.451337 42 6 0 -4.341478 1.588192 -0.891505 43 6 0 2.609528 1.160287 0.741070 44 6 0 -3.940842 -0.766185 -0.844849 45 6 0 4.101672 -0.583411 0.530603 46 6 0 -3.450264 2.553523 -0.121636 47 6 0 2.427298 2.635379 1.026125 48 7 0 -2.659054 -2.825378 -2.644770 49 7 0 -0.570458 -4.016457 -2.879067 50 7 0 -0.764894 -2.097834 0.306265 51 7 0 -2.782450 -1.569292 -0.549598 52 7 0 5.423003 -0.958275 0.918571 53 7 0 1.140343 -3.962916 -1.298967 54 7 0 10.007968 -1.560632 -0.457693 55 8 0 -7.319769 -2.793236 2.022701 56 8 0 -6.016514 -0.886453 3.039106 57 8 0 -0.954328 1.202053 -2.104390 58 8 0 1.645525 5.205910 -1.728053 59 8 0 8.342059 -1.478136 -1.984515 60 8 0 -7.970448 -0.350486 1.363558 61 8 0 -0.633101 1.628531 0.441476 62 8 0 0.426740 5.008794 0.587316 63 8 0 -3.542089 0.495286 -1.401744 64 8 0 3.973760 0.853897 0.491650 65 8 0 -6.576203 0.741642 -0.874869 66 8 0 0.888568 0.084963 2.216188 67 8 0 2.061208 -1.860840 0.669552 68 8 0 -5.726437 -1.456872 0.624317 69 8 0 -2.374061 2.997679 -0.965623 70 8 0 2.367951 3.398488 -0.220957 71 8 0 0.085703 3.312431 -1.378523 72 15 0 -6.872520 -1.280063 1.736100 73 15 0 -0.950105 2.224994 -0.883592 74 15 0 1.096428 4.312304 -0.525899 75 1 0 -8.101828 -3.040064 1.498020 76 1 0 -6.582208 -0.541507 3.750893 77 1 0 -1.861147 0.902008 -2.309246 78 1 0 1.367778 6.125936 -1.590326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0874606 0.0290192 0.0253300 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7638.6011687265 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64426753 A.U. after 12 cycles Convg = 0.8642D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012377006 RMS 0.001880599 Step number 73 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.16D-01 RLast= 6.53D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.20947 0.00085 0.00288 0.00301 0.00356 Eigenvalues --- 0.00514 0.00631 0.00732 0.00783 0.01039 Eigenvalues --- 0.01244 0.01327 0.01476 0.01530 0.01780 Eigenvalues --- 0.01862 0.01925 0.01994 0.02094 0.02157 Eigenvalues --- 0.02232 0.02283 0.02308 0.02356 0.02441 Eigenvalues --- 0.02464 0.02532 0.02584 0.02627 0.02685 Eigenvalues --- 0.02741 0.02928 0.02982 0.03089 0.03181 Eigenvalues --- 0.03199 0.03371 0.03568 0.03710 0.03886 Eigenvalues --- 0.04000 0.04080 0.04324 0.04399 0.04522 Eigenvalues --- 0.04831 0.04885 0.05038 0.05103 0.05158 Eigenvalues --- 0.05165 0.05224 0.05291 0.05451 0.05491 Eigenvalues --- 0.05683 0.05722 0.05759 0.05813 0.05833 Eigenvalues --- 0.06087 0.06131 0.06209 0.06332 0.06609 Eigenvalues --- 0.06640 0.07044 0.07136 0.07176 0.07704 Eigenvalues --- 0.08006 0.08422 0.08557 0.08692 0.08920 Eigenvalues --- 0.09992 0.10169 0.10844 0.11099 0.11510 Eigenvalues --- 0.11910 0.12063 0.12710 0.13770 0.14175 Eigenvalues --- 0.14449 0.14588 0.14605 0.14748 0.15054 Eigenvalues --- 0.15341 0.15450 0.15687 0.15908 0.15957 Eigenvalues --- 0.15983 0.15993 0.16000 0.16011 0.16016 Eigenvalues --- 0.16052 0.16081 0.16237 0.16300 0.16346 Eigenvalues --- 0.16622 0.16867 0.17164 0.17343 0.18399 Eigenvalues --- 0.18894 0.19380 0.19807 0.20151 0.20216 Eigenvalues --- 0.20618 0.20784 0.21136 0.21392 0.21804 Eigenvalues --- 0.21952 0.22044 0.22763 0.23111 0.23140 Eigenvalues --- 0.23454 0.23664 0.23856 0.24340 0.24915 Eigenvalues --- 0.24958 0.24987 0.25119 0.25211 0.25515 Eigenvalues --- 0.25720 0.25871 0.26227 0.26444 0.27368 Eigenvalues --- 0.27612 0.28018 0.28377 0.28688 0.29657 Eigenvalues --- 0.30334 0.32204 0.33779 0.33896 0.33941 Eigenvalues --- 0.34093 0.34112 0.34247 0.34274 0.34307 Eigenvalues --- 0.34344 0.34350 0.34419 0.34449 0.34516 Eigenvalues --- 0.34622 0.34656 0.35981 0.36144 0.36930 Eigenvalues --- 0.37281 0.38603 0.39063 0.39410 0.39986 Eigenvalues --- 0.41506 0.41678 0.42704 0.43092 0.43686 Eigenvalues --- 0.44376 0.44547 0.45692 0.48409 0.48519 Eigenvalues --- 0.48792 0.49322 0.50037 0.50352 0.50783 Eigenvalues --- 0.51004 0.51295 0.51574 0.52176 0.52794 Eigenvalues --- 0.52995 0.53323 0.53443 0.55127 0.55445 Eigenvalues --- 0.56207 0.56627 0.57520 0.58455 0.58993 Eigenvalues --- 0.60822 0.60965 0.61161 0.61970 0.62475 Eigenvalues --- 0.63942 0.68462 0.71824 0.75724 0.76710 Eigenvalues --- 0.76823 0.77338 0.80899 0.88342 0.92689 Eigenvalues --- 0.94197 0.95280 0.96049 0.98829 0.99421 Eigenvalues --- 1.00026 1.00286 1.00533 1.00777 1.17289 Eigenvalues --- 1.97959 5.60481 17.539721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.209474 Eigenvector: 1 R1 -0.00551 R2 -0.00010 R3 -0.00768 R4 -0.00759 R5 -0.00317 R6 0.00339 R7 -0.00161 R8 0.00751 R9 -0.01294 R10 0.00108 R11 0.00720 R12 -0.00126 R13 0.00398 R14 0.00248 R15 -0.00173 R16 0.00088 R17 0.00055 R18 -0.00175 R19 0.00214 R20 -0.00359 R21 -0.00675 R22 -0.00739 R23 -0.00703 R24 0.00131 R25 -0.00649 R26 -0.01834 R27 -0.00012 R28 0.00451 R29 0.00362 R30 0.00098 R31 -0.00047 R32 -0.00793 R33 -0.01111 R34 0.00317 R35 -0.01133 R36 0.00030 R37 0.00314 R38 0.00390 R39 0.00376 R40 -0.01238 R41 -0.00227 R42 -0.01204 R43 -0.00798 R44 0.00220 R45 -0.00316 R46 0.00301 R47 0.01369 R48 -0.01312 R49 -0.00794 R50 -0.01931 R51 0.00647 R52 -0.04799 R53 0.01521 R54 -0.00765 R55 0.00198 R56 0.01507 R57 -0.02178 R58 0.00017 R59 -0.02820 R60 -0.01057 R61 0.00260 R62 -0.00244 R63 -0.02475 R64 0.01629 R65 -0.01910 R66 0.01478 R67 -0.00486 R68 -0.00463 R69 -0.00695 R70 -0.00865 R71 0.00766 R72 -0.00748 R73 -0.00298 R74 -0.00857 R75 -0.00169 R76 -0.01059 R77 -0.00290 R78 0.01014 R79 -0.00345 R80 -0.01078 R81 0.02549 R82 0.01950 A1 -0.00057 A2 -0.00163 A3 0.00197 A4 -0.00653 A5 0.01187 A6 -0.00688 A7 0.00852 A8 0.00636 A9 -0.01512 A10 -0.00813 A11 -0.00574 A12 0.01364 A13 -0.00035 A14 -0.01460 A15 0.01526 A16 0.00391 A17 0.00130 A18 -0.00508 A19 0.00341 A20 0.00543 A21 -0.00862 A22 0.01795 A23 -0.01435 A24 -0.00414 A25 0.00608 A26 -0.00649 A27 0.00034 A28 0.00496 A29 -0.00364 A30 -0.00128 A31 0.00202 A32 -0.00364 A33 -0.00290 A34 -0.00022 A35 -0.00160 A36 0.00603 A37 -0.00596 A38 -0.01083 A39 0.00644 A40 0.00103 A41 0.02369 A42 -0.01500 A43 0.01423 A44 0.01625 A45 -0.04802 A46 -0.01711 A47 0.00163 A48 0.03696 A49 0.02702 A50 0.02076 A51 0.00335 A52 -0.02083 A53 -0.03327 A54 0.00306 A55 -0.00049 A56 -0.01413 A57 0.00410 A58 -0.01790 A59 0.02516 A60 0.00187 A61 0.00120 A62 0.01605 A63 -0.01156 A64 -0.00122 A65 0.00333 A66 -0.00908 A67 -0.02921 A68 -0.00829 A69 0.00119 A70 0.00368 A71 0.01406 A72 0.01877 A73 -0.01825 A74 -0.00769 A75 0.03126 A76 0.05982 A77 0.00597 A78 -0.07118 A79 -0.02215 A80 -0.01823 A81 0.01465 A82 0.00215 A83 0.02575 A84 -0.00116 A85 0.00045 A86 0.00338 A87 0.04614 A88 -0.00949 A89 -0.01997 A90 -0.01699 A91 0.00157 A92 0.01264 A93 -0.05020 A94 -0.04759 A95 0.01680 A96 0.06738 A97 0.00150 A98 -0.00405 A99 -0.00033 A100 0.00736 A101 -0.02352 A102 0.01114 A103 0.01699 A104 0.01315 A105 -0.02368 A106 -0.00857 A107 -0.00013 A108 -0.02019 A109 0.00407 A110 0.00391 A111 0.00492 A112 0.00627 A113 0.00776 A114 0.00902 A115 -0.00622 A116 -0.00800 A117 -0.04188 A118 0.01746 A119 -0.02307 A120 0.06233 A121 -0.00115 A122 -0.08124 A123 0.06460 A124 0.05085 A125 0.01944 A126 -0.00617 A127 -0.01641 A128 -0.01205 A129 0.00560 A130 0.01088 A131 -0.01726 A132 0.03323 A133 0.00757 A134 -0.01606 A135 0.03923 A136 -0.04684 A137 0.00295 A138 -0.04947 A139 -0.02485 A140 0.00165 A141 -0.03599 A142 0.11189 D1 0.02237 D2 -0.03421 D3 -0.02646 D4 0.02998 D5 0.02465 D6 -0.04462 D7 -0.04779 D8 -0.03314 D9 0.02040 D10 0.03505 D11 0.01744 D12 0.00550 D13 -0.02860 D14 -0.04055 D15 -0.02246 D16 -0.04136 D17 0.03681 D18 0.01791 D19 0.05225 D20 -0.00449 D21 0.00884 D22 0.02358 D23 0.01325 D24 -0.00795 D25 0.00097 D26 -0.02023 D27 0.00198 D28 0.01974 D29 0.05012 D30 -0.00725 D31 0.03122 D32 -0.02614 D33 0.00214 D34 -0.01069 D35 0.00991 D36 -0.00292 D37 0.01295 D38 0.01319 D39 0.01500 D40 0.00515 D41 0.00538 D42 0.00720 D43 -0.01586 D44 -0.02809 D45 -0.00372 D46 -0.01595 D47 0.02136 D48 0.03031 D49 -0.00640 D50 0.00254 D51 -0.02257 D52 -0.00077 D53 0.00427 D54 0.02607 D55 -0.00520 D56 0.00373 D57 -0.01414 D58 -0.00522 D59 -0.00452 D60 -0.00424 D61 -0.00695 D62 0.00487 D63 0.00514 D64 0.00244 D65 0.03233 D66 -0.03094 D67 0.02371 D68 -0.03956 D69 0.01795 D70 -0.00778 D71 0.01916 D72 0.00317 D73 -0.02255 D74 0.00439 D75 -0.00366 D76 -0.02939 D77 -0.00245 D78 0.00198 D79 0.02289 D80 0.01311 D81 0.01343 D82 0.03434 D83 0.02456 D84 -0.00765 D85 0.01326 D86 0.00347 D87 -0.04812 D88 -0.03324 D89 -0.02839 D90 0.01389 D91 0.04167 D92 0.03786 D93 0.02931 D94 0.05709 D95 0.05328 D96 0.06382 D97 0.09160 D98 0.08779 D99 -0.05503 D100 -0.08531 D101 -0.05077 D102 -0.06892 D103 -0.09920 D104 -0.06466 D105 -0.07932 D106 -0.10960 D107 -0.07506 D108 -0.19449 D109 -0.20926 D110 -0.20324 D111 -0.04264 D112 -0.06147 D113 -0.01149 D114 -0.01269 D115 -0.03152 D116 0.01846 D117 -0.06136 D118 -0.08019 D119 -0.03021 D120 -0.01241 D121 -0.02677 D122 0.01661 D123 -0.05360 D124 -0.01484 D125 -0.03459 D126 -0.07168 D127 -0.03292 D128 -0.05267 D129 -0.05102 D130 -0.01226 D131 -0.03201 D132 0.05844 D133 0.03744 D134 0.04469 D135 0.09225 D136 0.08890 D137 0.04434 D138 0.07923 D139 0.07587 D140 0.03131 D141 0.08221 D142 0.07885 D143 0.03429 D144 -0.00740 D145 -0.00988 D146 -0.01458 D147 0.11562 D148 0.13645 D149 0.10265 D150 0.15734 D151 0.17817 D152 0.14438 D153 0.12367 D154 0.14450 D155 0.11070 D156 0.03866 D157 0.01288 D158 0.03581 D159 -0.10572 D160 -0.08652 D161 -0.09526 D162 -0.07606 D163 -0.09935 D164 -0.08015 D165 -0.01202 D166 -0.00916 D167 -0.04513 D168 0.08628 D169 0.06354 D170 0.04539 D171 0.02265 D172 0.08028 D173 0.05754 D174 0.02285 D175 0.02808 D176 0.00880 D177 -0.09059 D178 -0.10616 D179 -0.06937 D180 -0.10528 D181 -0.12312 D182 -0.12751 D183 0.00775 D184 0.01216 D185 0.01445 D186 -0.00748 D187 -0.00806 D188 0.00263 D189 0.03568 D190 0.04223 D191 0.08004 D192 -0.10703 D193 -0.06864 D194 -0.16805 D195 0.11120 D196 0.12881 D197 0.12443 D198 0.06747 D199 0.07479 D200 0.06995 D201 0.17892 D202 0.21815 D203 0.16631 D204 0.08639 D205 0.09277 D206 0.06250 D207 -0.03992 D208 -0.07058 D209 -0.00592 Cosine: 0.949 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.13492431 RMS(Int)= 0.00463944 Iteration 2 RMS(Cart)= 0.00907371 RMS(Int)= 0.00011974 Iteration 3 RMS(Cart)= 0.00006081 RMS(Int)= 0.00011635 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011635 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05668 -0.00023 0.00000 -0.00094 -0.00094 2.05574 R2 2.04001 0.00050 0.00000 -0.00012 -0.00012 2.03989 R3 2.05310 -0.00035 0.00000 -0.00074 -0.00074 2.05237 R4 2.04912 -0.00121 0.00000 -0.00262 -0.00262 2.04650 R5 2.05041 0.00014 0.00000 0.00141 0.00141 2.05182 R6 2.08331 0.00046 0.00000 0.00055 0.00055 2.08386 R7 2.09232 -0.00033 0.00000 0.00009 0.00009 2.09241 R8 2.07707 0.00008 0.00000 -0.00104 -0.00104 2.07603 R9 2.07687 0.00065 0.00000 0.00378 0.00378 2.08065 R10 2.06829 -0.00042 0.00000 0.00208 0.00208 2.07037 R11 2.07829 -0.00128 0.00000 -0.00187 -0.00187 2.07642 R12 2.06788 -0.00049 0.00000 -0.00124 -0.00124 2.06664 R13 2.08068 0.00003 0.00000 0.00151 0.00151 2.08219 R14 2.06415 0.00032 0.00000 0.00032 0.00032 2.06447 R15 2.06850 0.00106 0.00000 0.00363 0.00363 2.07213 R16 2.07165 -0.00131 0.00000 0.00151 0.00151 2.07316 R17 2.06622 0.00066 0.00000 0.00010 0.00010 2.06633 R18 2.06439 0.00007 0.00000 -0.00046 -0.00046 2.06393 R19 2.06234 0.00037 0.00000 -0.00035 -0.00035 2.06200 R20 1.91086 -0.00026 0.00000 -0.00081 -0.00081 1.91005 R21 1.92455 -0.00043 0.00000 0.00002 0.00002 1.92457 R22 1.90664 0.00041 0.00000 0.00009 0.00009 1.90674 R23 1.90179 0.00091 0.00000 -0.00078 -0.00078 1.90101 R24 1.85113 -0.00028 0.00000 -0.00021 -0.00021 1.85093 R25 1.84963 -0.00008 0.00000 0.00050 0.00050 1.85013 R26 1.86056 -0.00010 0.00000 0.00341 0.00341 1.86397 R27 2.53319 -0.00003 0.00000 0.00175 0.00175 2.53494 R28 2.52935 0.00036 0.00000 -0.00179 -0.00179 2.52756 R29 2.46240 0.00139 0.00000 -0.00406 -0.00405 2.45835 R30 2.62745 0.00044 0.00000 0.00882 0.00884 2.63630 R31 2.63549 -0.00009 0.00000 -0.00033 -0.00035 2.63514 R32 2.67217 -0.00025 0.00000 -0.00179 -0.00180 2.67037 R33 2.62874 -0.00181 0.00000 0.00358 0.00357 2.63231 R34 2.52352 -0.00036 0.00000 -0.00152 -0.00153 2.52200 R35 2.63521 -0.00044 0.00000 0.00280 0.00280 2.63801 R36 2.54889 0.00027 0.00000 -0.00003 -0.00003 2.54886 R37 2.56251 -0.00339 0.00000 0.00087 0.00087 2.56338 R38 2.52522 0.00051 0.00000 -0.00128 -0.00129 2.52394 R39 2.85162 0.00066 0.00000 -0.00326 -0.00328 2.84833 R40 2.65999 0.00211 0.00000 0.01420 0.01422 2.67421 R41 2.55014 0.00004 0.00000 -0.00429 -0.00428 2.54585 R42 2.61236 -0.00063 0.00000 0.00806 0.00808 2.62044 R43 2.79999 0.00267 0.00000 0.00955 0.00955 2.80954 R44 2.87070 0.00011 0.00000 0.00084 0.00083 2.87153 R45 2.58807 0.00442 0.00000 -0.00638 -0.00638 2.58168 R46 2.33017 -0.00196 0.00000 -0.00074 -0.00074 2.32943 R47 2.91191 0.00548 0.00000 -0.00932 -0.00925 2.90266 R48 2.91098 -0.00135 0.00000 0.01644 0.01649 2.92747 R49 2.66588 -0.00242 0.00000 0.00452 0.00452 2.67040 R50 2.93207 -0.00125 0.00000 -0.00929 -0.00923 2.92284 R51 2.90402 0.00066 0.00000 -0.00201 -0.00200 2.90202 R52 2.66017 -0.00108 0.00000 0.00590 0.00590 2.66607 R53 2.90232 -0.00105 0.00000 0.00179 0.00180 2.90412 R54 2.71420 -0.00056 0.00000 -0.01139 -0.01139 2.70281 R55 2.95628 -0.00138 0.00000 0.00502 0.00503 2.96130 R56 2.66386 0.00194 0.00000 0.00568 0.00568 2.66954 R57 2.87761 0.00023 0.00000 -0.01152 -0.01152 2.86610 R58 2.73443 -0.00149 0.00000 0.00669 0.00663 2.74107 R59 2.85990 0.00113 0.00000 0.00907 0.00907 2.86897 R60 2.68395 0.00099 0.00000 -0.00408 -0.00411 2.67984 R61 2.72148 -0.00048 0.00000 -0.00996 -0.00996 2.71152 R62 2.71256 -0.00022 0.00000 0.00568 0.00561 2.71817 R63 2.69706 0.00643 0.00000 0.01395 0.01395 2.71100 R64 2.72785 0.00095 0.00000 -0.01593 -0.01598 2.71187 R65 2.71740 0.00167 0.00000 -0.00829 -0.00829 2.70911 R66 2.76512 -0.00159 0.00000 0.00129 0.00129 2.76641 R67 3.03056 -0.00138 0.00000 0.00492 0.00492 3.03548 R68 1.83977 -0.00110 0.00000 0.00034 0.00034 1.84011 R69 3.03858 0.00021 0.00000 0.00478 0.00478 3.04336 R70 1.83764 0.00005 0.00000 0.00102 0.00102 1.83866 R71 3.00981 -0.00014 0.00000 -0.00007 -0.00007 3.00975 R72 1.84605 0.00335 0.00000 0.01624 0.01624 1.86229 R73 3.01481 0.00366 0.00000 0.00038 0.00038 3.01519 R74 1.83465 0.00114 0.00000 0.00261 0.00261 1.83726 R75 2.80823 0.00086 0.00000 -0.00301 -0.00301 2.80522 R76 2.81059 0.00046 0.00000 0.00311 0.00311 2.81371 R77 2.78556 0.00099 0.00000 0.00033 0.00033 2.78588 R78 3.03584 -0.00147 0.00000 0.00774 0.00774 3.04358 R79 3.06545 -0.00457 0.00000 -0.00133 -0.00133 3.06412 R80 3.01459 -0.00354 0.00000 0.00280 0.00280 3.01738 R81 2.98814 0.01161 0.00000 0.00165 0.00165 2.98979 R82 3.13278 -0.00203 0.00000 0.00243 0.00243 3.13520 A1 2.02030 -0.00002 0.00000 -0.00170 -0.00170 2.01860 A2 2.01532 -0.00025 0.00000 0.00251 0.00251 2.01783 A3 2.24755 0.00027 0.00000 -0.00080 -0.00080 2.24675 A4 2.16525 -0.00006 0.00000 0.00652 0.00645 2.17170 A5 2.13478 -0.00007 0.00000 -0.00526 -0.00533 2.12945 A6 1.98288 0.00013 0.00000 -0.00168 -0.00171 1.98117 A7 2.02791 0.00007 0.00000 0.00103 0.00103 2.02894 A8 1.92732 0.00173 0.00000 -0.00062 -0.00063 1.92669 A9 2.32795 -0.00181 0.00000 -0.00042 -0.00041 2.32754 A10 2.21966 0.00011 0.00000 -0.00043 -0.00044 2.21923 A11 1.84225 -0.00070 0.00000 0.00069 0.00068 1.84293 A12 2.22110 0.00060 0.00000 -0.00022 -0.00021 2.22089 A13 2.05959 0.00013 0.00000 -0.00090 -0.00092 2.05867 A14 2.14810 -0.00068 0.00000 -0.00009 -0.00010 2.14800 A15 2.07534 0.00056 0.00000 0.00085 0.00084 2.07617 A16 2.06870 -0.00033 0.00000 -0.00164 -0.00166 2.06704 A17 2.07048 -0.00037 0.00000 0.00434 0.00432 2.07480 A18 2.14384 0.00071 0.00000 -0.00247 -0.00251 2.14133 A19 2.11440 0.00137 0.00000 -0.00149 -0.00150 2.11290 A20 2.01247 0.00058 0.00000 -0.00124 -0.00125 2.01121 A21 2.15612 -0.00193 0.00000 0.00279 0.00281 2.15893 A22 2.07625 0.00073 0.00000 0.00005 0.00003 2.07628 A23 2.04052 -0.00155 0.00000 0.00187 0.00186 2.04238 A24 2.16618 0.00081 0.00000 -0.00187 -0.00184 2.16434 A25 2.03029 -0.00143 0.00000 -0.00019 -0.00024 2.03005 A26 2.12949 -0.00098 0.00000 0.00378 0.00372 2.13321 A27 2.12336 0.00240 0.00000 -0.00376 -0.00382 2.11954 A28 2.02101 0.00024 0.00000 0.00306 0.00305 2.02405 A29 2.15805 -0.00084 0.00000 -0.00615 -0.00617 2.15188 A30 2.10412 0.00060 0.00000 0.00314 0.00312 2.10724 A31 1.83303 0.00018 0.00000 -0.00038 -0.00038 1.83265 A32 1.92083 -0.00029 0.00000 -0.00451 -0.00450 1.91633 A33 1.93779 -0.00045 0.00000 0.00113 0.00114 1.93893 A34 1.91739 -0.00028 0.00000 0.00852 0.00855 1.92594 A35 1.93283 0.00020 0.00000 -0.00873 -0.00874 1.92409 A36 1.92037 0.00060 0.00000 0.00382 0.00379 1.92416 A37 1.93483 -0.00052 0.00000 0.00502 0.00515 1.93998 A38 1.96374 0.00021 0.00000 -0.00540 -0.00528 1.95846 A39 1.94173 -0.00006 0.00000 -0.00214 -0.00221 1.93952 A40 1.77658 -0.00164 0.00000 0.00194 0.00165 1.77824 A41 1.95471 0.00173 0.00000 0.00028 0.00032 1.95504 A42 1.88612 0.00022 0.00000 0.00045 0.00049 1.88661 A43 1.89855 0.00006 0.00000 -0.00771 -0.00766 1.89090 A44 1.89843 -0.00035 0.00000 -0.00125 -0.00124 1.89720 A45 1.87690 0.00152 0.00000 0.00578 0.00573 1.88263 A46 1.75700 0.00146 0.00000 0.00853 0.00833 1.76533 A47 1.98866 -0.00177 0.00000 -0.00323 -0.00317 1.98549 A48 2.03856 -0.00093 0.00000 -0.00292 -0.00279 2.03578 A49 1.92072 -0.00048 0.00000 -0.00761 -0.00757 1.91315 A50 1.94394 -0.00036 0.00000 -0.01048 -0.01048 1.93345 A51 1.89712 -0.00024 0.00000 0.01021 0.01016 1.90728 A52 1.80831 -0.00056 0.00000 -0.00088 -0.00129 1.80702 A53 1.99883 0.00166 0.00000 0.00094 0.00107 1.99990 A54 1.89421 -0.00004 0.00000 0.00678 0.00698 1.90119 A55 1.95440 0.00018 0.00000 0.00342 0.00348 1.95788 A56 1.93782 0.00138 0.00000 0.00722 0.00732 1.94514 A57 1.93881 -0.00064 0.00000 -0.00485 -0.00489 1.93392 A58 1.80414 -0.00134 0.00000 -0.00444 -0.00462 1.79952 A59 1.93442 0.00042 0.00000 -0.00290 -0.00286 1.93157 A60 1.88907 -0.00001 0.00000 0.00175 0.00174 1.89082 A61 1.89189 0.00035 0.00000 -0.00187 -0.00177 1.89012 A62 1.92573 0.00148 0.00000 0.01770 0.01758 1.94331 A63 1.88699 0.00006 0.00000 0.00298 0.00302 1.89001 A64 1.99380 0.00069 0.00000 -0.01839 -0.01816 1.97564 A65 1.85031 0.00177 0.00000 -0.00218 -0.00262 1.84769 A66 1.91108 -0.00437 0.00000 0.00187 0.00186 1.91293 A67 1.89333 -0.00054 0.00000 0.01312 0.01315 1.90648 A68 1.90183 -0.00007 0.00000 0.00375 0.00371 1.90553 A69 1.92787 -0.00010 0.00000 -0.00989 -0.00989 1.91799 A70 2.00319 -0.00007 0.00000 -0.01101 -0.01085 1.99234 A71 1.79727 -0.00038 0.00000 0.00801 0.00770 1.80497 A72 1.93799 0.00112 0.00000 -0.00404 -0.00393 1.93407 A73 1.92973 -0.00052 0.00000 -0.00157 -0.00149 1.92824 A74 1.86381 0.00130 0.00000 0.00133 0.00123 1.86504 A75 1.91706 0.00043 0.00000 0.00604 0.00614 1.92320 A76 2.00834 0.00119 0.00000 0.00645 0.00663 2.01497 A77 1.82050 0.00065 0.00000 -0.00910 -0.00958 1.81092 A78 1.92428 -0.00314 0.00000 -0.00305 -0.00281 1.92147 A79 1.87177 -0.00138 0.00000 -0.00091 -0.00092 1.87085 A80 1.87368 0.00085 0.00000 0.00093 0.00087 1.87456 A81 1.91383 -0.00023 0.00000 -0.00497 -0.00490 1.90892 A82 2.02997 0.00097 0.00000 -0.00234 -0.00217 2.02781 A83 1.84302 0.00222 0.00000 0.00784 0.00756 1.85058 A84 1.92932 -0.00247 0.00000 -0.00095 -0.00085 1.92848 A85 1.89375 0.00012 0.00000 -0.00019 -0.00028 1.89347 A86 1.90997 0.00473 0.00000 -0.00276 -0.00288 1.90708 A87 1.86285 0.00075 0.00000 0.00679 0.00675 1.86960 A88 1.97012 -0.00400 0.00000 -0.01711 -0.01713 1.95299 A89 1.90936 0.00104 0.00000 -0.00066 -0.00058 1.90878 A90 1.91462 -0.00234 0.00000 0.01507 0.01507 1.92969 A91 1.91615 -0.00072 0.00000 0.00281 0.00282 1.91897 A92 1.92337 0.00300 0.00000 -0.00338 -0.00340 1.91997 A93 1.85572 0.00145 0.00000 -0.00797 -0.00798 1.84774 A94 1.92054 -0.00066 0.00000 0.00117 0.00116 1.92170 A95 1.91588 0.00116 0.00000 0.00708 0.00707 1.92295 A96 1.93122 -0.00416 0.00000 0.00012 0.00010 1.93133 A97 1.93620 -0.00012 0.00000 0.00006 0.00005 1.93625 A98 2.07527 -0.00048 0.00000 0.00090 0.00090 2.07616 A99 1.83231 -0.00114 0.00000 0.00273 0.00274 1.83505 A100 1.83957 -0.00001 0.00000 -0.00101 -0.00102 1.83855 A101 2.24491 -0.00136 0.00000 -0.00394 -0.00397 2.24094 A102 2.15813 0.00131 0.00000 0.00124 0.00120 2.15933 A103 2.03194 0.00081 0.00000 -0.00297 -0.00313 2.02881 A104 2.05559 0.01020 0.00000 0.00465 0.00445 2.06004 A105 2.12993 -0.01095 0.00000 0.00961 0.00945 2.13938 A106 2.04017 0.00150 0.00000 -0.00320 -0.00330 2.03687 A107 2.03166 -0.00070 0.00000 -0.00510 -0.00519 2.02648 A108 2.08091 -0.00121 0.00000 -0.00348 -0.00357 2.07734 A109 2.07140 -0.00055 0.00000 0.00359 0.00275 2.07415 A110 2.03968 -0.00002 0.00000 0.00744 0.00661 2.04629 A111 2.14812 0.00053 0.00000 0.00437 0.00354 2.15165 A112 1.94651 -0.00035 0.00000 -0.00554 -0.00554 1.94097 A113 1.95012 0.00075 0.00000 -0.00991 -0.00991 1.94021 A114 1.93956 -0.00272 0.00000 -0.04193 -0.04193 1.89763 A115 1.90227 0.00201 0.00000 -0.00482 -0.00482 1.89745 A116 1.95356 -0.00020 0.00000 -0.00149 -0.00255 1.95101 A117 1.87043 -0.00161 0.00000 0.01400 0.01346 1.88389 A118 1.86279 0.00059 0.00000 -0.00252 -0.00252 1.86026 A119 1.91263 -0.00076 0.00000 0.00799 0.00799 1.92063 A120 1.91844 -0.00109 0.00000 -0.02163 -0.02163 1.89681 A121 2.09496 0.00381 0.00000 -0.00048 -0.00048 2.09448 A122 2.07163 -0.00453 0.00000 -0.00694 -0.00694 2.06469 A123 2.08747 -0.00054 0.00000 -0.01073 -0.01073 2.07674 A124 2.28256 -0.01238 0.00000 0.00887 0.00887 2.29144 A125 1.80762 0.00014 0.00000 -0.00082 -0.00082 1.80681 A126 2.01416 -0.00008 0.00000 0.00204 0.00204 2.01620 A127 1.79137 -0.00015 0.00000 0.00071 0.00071 1.79208 A128 2.03012 -0.00053 0.00000 0.00065 0.00065 2.03077 A129 1.78029 -0.00065 0.00000 -0.00048 -0.00048 1.77981 A130 2.00692 0.00119 0.00000 -0.00224 -0.00224 2.00469 A131 2.01072 0.00311 0.00000 0.01092 0.01089 2.02161 A132 1.83883 0.00140 0.00000 -0.00542 -0.00546 1.83338 A133 1.77574 -0.00397 0.00000 -0.00727 -0.00734 1.76840 A134 2.00774 -0.00408 0.00000 -0.00820 -0.00816 1.99958 A135 1.99878 -0.00085 0.00000 0.01578 0.01575 2.01453 A136 1.80453 0.00470 0.00000 -0.00846 -0.00849 1.79604 A137 2.04967 -0.00032 0.00000 0.00044 0.00044 2.05011 A138 1.76253 0.00316 0.00000 -0.00293 -0.00294 1.75959 A139 1.73161 0.00206 0.00000 0.00430 0.00430 1.73591 A140 2.08108 0.00033 0.00000 -0.00007 -0.00007 2.08101 A141 1.97839 0.00197 0.00000 -0.00792 -0.00791 1.97048 A142 1.81190 -0.00758 0.00000 0.00807 0.00807 1.81997 D1 3.13805 -0.00019 0.00000 -0.00569 -0.00569 3.13236 D2 -0.00896 -0.00045 0.00000 -0.00131 -0.00131 -0.01027 D3 3.14146 -0.00014 0.00000 0.00601 0.00601 -3.13571 D4 0.00527 0.00013 0.00000 0.00165 0.00165 0.00691 D5 -3.09098 -0.00032 0.00000 0.02056 0.02064 -3.07034 D6 0.02586 -0.00020 0.00000 0.00127 0.00126 0.02712 D7 3.08730 0.00047 0.00000 -0.01410 -0.01405 3.07325 D8 0.24422 0.00039 0.00000 -0.00119 -0.00116 0.24306 D9 -0.03003 0.00035 0.00000 0.00462 0.00462 -0.02542 D10 -2.87312 0.00027 0.00000 0.01753 0.01750 -2.85562 D11 0.01785 0.00016 0.00000 0.00884 0.00884 0.02669 D12 3.14015 0.00087 0.00000 0.01079 0.01079 -3.13225 D13 -3.12832 -0.00044 0.00000 0.00762 0.00761 -3.12071 D14 -0.00602 0.00027 0.00000 0.00957 0.00956 0.00353 D15 -0.02047 -0.00050 0.00000 -0.00774 -0.00774 -0.02821 D16 3.14056 -0.00101 0.00000 0.00120 0.00119 -3.14144 D17 3.12702 0.00026 0.00000 -0.00616 -0.00615 3.12087 D18 0.00486 -0.00025 0.00000 0.00278 0.00278 0.00765 D19 -0.01169 -0.00006 0.00000 -0.00686 -0.00685 -0.01854 D20 3.12425 -0.00078 0.00000 -0.00837 -0.00837 3.11588 D21 -0.00351 0.00029 0.00000 -0.00427 -0.00426 -0.00777 D22 -3.12175 -0.00056 0.00000 -0.00664 -0.00663 -3.12837 D23 0.02023 -0.00036 0.00000 -0.00834 -0.00833 0.01189 D24 2.88217 -0.00084 0.00000 -0.02154 -0.02155 2.86062 D25 -3.14069 0.00034 0.00000 -0.00639 -0.00639 3.13611 D26 -0.27874 -0.00014 0.00000 -0.01958 -0.01960 -0.29834 D27 0.01059 0.00038 0.00000 0.00322 0.00322 0.01382 D28 3.13359 0.00085 0.00000 -0.00534 -0.00534 3.12824 D29 -2.89043 -0.00084 0.00000 -0.01246 -0.01248 -2.90291 D30 -0.29117 -0.00116 0.00000 -0.03584 -0.03582 -0.32699 D31 0.27077 -0.00134 0.00000 -0.00342 -0.00345 0.26732 D32 2.87002 -0.00166 0.00000 -0.02681 -0.02678 2.84323 D33 -0.01102 0.00096 0.00000 0.00155 0.00158 -0.00944 D34 -3.12997 -0.00020 0.00000 -0.00208 -0.00207 -3.13204 D35 3.11072 0.00160 0.00000 0.01581 0.01583 3.12654 D36 -0.00824 0.00044 0.00000 0.01218 0.01218 0.00394 D37 -0.88510 0.00005 0.00000 0.00023 0.00024 -0.88486 D38 1.12496 -0.00006 0.00000 0.00208 0.00209 1.12705 D39 -3.02591 0.00041 0.00000 -0.00072 -0.00070 -3.02661 D40 2.27637 -0.00059 0.00000 -0.01398 -0.01400 2.26237 D41 -1.99675 -0.00070 0.00000 -0.01213 -0.01215 -2.00891 D42 0.13556 -0.00023 0.00000 -0.01493 -0.01494 0.12062 D43 3.01687 -0.00125 0.00000 0.00281 0.00278 3.01965 D44 0.24844 0.00105 0.00000 -0.02990 -0.02982 0.21862 D45 -0.14615 -0.00014 0.00000 0.00624 0.00622 -0.13992 D46 -2.91458 0.00216 0.00000 -0.02646 -0.02637 -2.94095 D47 -0.00847 0.00053 0.00000 -0.00597 -0.00598 -0.01445 D48 -3.14068 0.00080 0.00000 0.01414 0.01418 -3.12650 D49 3.10895 0.00024 0.00000 -0.00312 -0.00315 3.10580 D50 -0.02326 0.00051 0.00000 0.01698 0.01701 -0.00626 D51 -3.00363 -0.00048 0.00000 -0.01866 -0.01864 -3.02227 D52 -0.25237 0.00213 0.00000 0.01424 0.01425 -0.23812 D53 0.16168 -0.00023 0.00000 -0.02144 -0.02139 0.14029 D54 2.91294 0.00238 0.00000 0.01147 0.01149 2.92443 D55 -3.11216 -0.00029 0.00000 -0.03130 -0.03131 3.13972 D56 0.02458 0.00053 0.00000 -0.01987 -0.01991 0.00467 D57 0.02009 -0.00057 0.00000 -0.05129 -0.05125 -0.03117 D58 -3.12636 0.00024 0.00000 -0.03986 -0.03986 3.11697 D59 -2.25151 0.00004 0.00000 0.00291 0.00290 -2.24860 D60 2.00243 -0.00003 0.00000 0.00806 0.00803 2.01046 D61 -0.12072 -0.00021 0.00000 0.00057 0.00056 -0.12016 D62 0.89996 0.00034 0.00000 0.02406 0.02406 0.92403 D63 -1.12929 0.00027 0.00000 0.02921 0.02919 -1.10009 D64 3.03075 0.00009 0.00000 0.02172 0.02172 3.05248 D65 3.05584 0.00027 0.00000 0.01451 0.01459 3.07043 D66 0.15130 0.00059 0.00000 -0.06084 -0.06088 0.09043 D67 -0.08105 -0.00051 0.00000 0.00349 0.00353 -0.07752 D68 -2.98559 -0.00020 0.00000 -0.07186 -0.07193 -3.05753 D69 -0.61363 0.00036 0.00000 -0.02172 -0.02173 -0.63535 D70 -2.69378 0.00132 0.00000 -0.00533 -0.00524 -2.69902 D71 1.52948 0.00087 0.00000 -0.01349 -0.01345 1.51603 D72 1.47861 -0.00056 0.00000 -0.02462 -0.02458 1.45403 D73 -0.60154 0.00041 0.00000 -0.00823 -0.00810 -0.60964 D74 -2.66147 -0.00004 0.00000 -0.01639 -0.01631 -2.67777 D75 -2.79370 -0.00046 0.00000 -0.02293 -0.02298 -2.81668 D76 1.40933 0.00050 0.00000 -0.00654 -0.00650 1.40284 D77 -0.65059 0.00005 0.00000 -0.01470 -0.01471 -0.66530 D78 -1.74207 -0.00024 0.00000 -0.02736 -0.02747 -1.76954 D79 0.41274 0.00243 0.00000 -0.01859 -0.01863 0.39411 D80 2.51872 -0.00138 0.00000 -0.02881 -0.02878 2.48994 D81 2.46937 0.00124 0.00000 -0.03191 -0.03204 2.43734 D82 -1.65900 0.00391 0.00000 -0.02314 -0.02320 -1.68220 D83 0.44698 0.00009 0.00000 -0.03335 -0.03335 0.41363 D84 0.40864 -0.00002 0.00000 -0.03334 -0.03339 0.37525 D85 2.56345 0.00265 0.00000 -0.02457 -0.02456 2.53890 D86 -1.61375 -0.00117 0.00000 -0.03478 -0.03471 -1.64846 D87 -0.78287 -0.00095 0.00000 0.00194 0.00194 -0.78093 D88 1.39339 -0.00037 0.00000 0.00712 0.00727 1.40066 D89 -2.94689 -0.00132 0.00000 0.00983 0.00968 -2.93721 D90 0.55533 0.00074 0.00000 0.01177 0.01179 0.56712 D91 -1.53177 -0.00019 0.00000 0.00412 0.00410 -1.52766 D92 2.73104 0.00036 0.00000 0.00578 0.00582 2.73685 D93 2.54851 0.00104 0.00000 0.01151 0.01143 2.55994 D94 0.46142 0.00011 0.00000 0.00386 0.00374 0.46515 D95 -1.55897 0.00066 0.00000 0.00551 0.00545 -1.55352 D96 -1.53818 -0.00008 0.00000 0.01198 0.01195 -1.52623 D97 2.65791 -0.00102 0.00000 0.00433 0.00426 2.66217 D98 0.63753 -0.00047 0.00000 0.00598 0.00597 0.64350 D99 -2.99690 -0.00016 0.00000 0.01737 0.01734 -2.97956 D100 -0.86554 -0.00071 0.00000 0.02460 0.02457 -0.84097 D101 1.24288 0.00037 0.00000 0.01905 0.01902 1.26190 D102 1.29301 -0.00077 0.00000 0.02253 0.02253 1.31554 D103 -2.85881 -0.00132 0.00000 0.02975 0.02975 -2.82906 D104 -0.75039 -0.00024 0.00000 0.02420 0.02421 -0.72618 D105 -0.86953 0.00090 0.00000 0.02196 0.02196 -0.84756 D106 1.26184 0.00036 0.00000 0.02919 0.02919 1.29102 D107 -2.91293 0.00144 0.00000 0.02364 0.02364 -2.88929 D108 2.30276 -0.00016 0.00000 -0.05442 -0.05442 2.24834 D109 -1.87476 -0.00013 0.00000 -0.06213 -0.06207 -1.93683 D110 0.16418 -0.00026 0.00000 -0.05537 -0.05543 0.10875 D111 2.70659 0.00017 0.00000 0.05925 0.05933 2.76591 D112 0.59352 -0.00199 0.00000 0.05406 0.05406 0.64758 D113 -1.51677 0.00079 0.00000 0.06049 0.06046 -1.45631 D114 -1.51247 -0.00089 0.00000 0.04470 0.04472 -1.46775 D115 2.65765 -0.00306 0.00000 0.03950 0.03945 2.69710 D116 0.54736 -0.00028 0.00000 0.04593 0.04585 0.59321 D117 0.61878 0.00071 0.00000 0.04869 0.04874 0.66751 D118 -1.49430 -0.00145 0.00000 0.04349 0.04347 -1.45082 D119 2.67860 0.00132 0.00000 0.04992 0.04987 2.72847 D120 1.14605 0.00034 0.00000 0.00278 0.00276 1.14881 D121 -1.00976 -0.00002 0.00000 0.00418 0.00405 -1.00572 D122 -3.02028 -0.00027 0.00000 0.00023 0.00038 -3.01990 D123 2.10847 -0.00035 0.00000 -0.03299 -0.03294 2.07554 D124 0.01191 -0.00102 0.00000 -0.03199 -0.03197 -0.02006 D125 -2.13459 -0.00017 0.00000 -0.03528 -0.03530 -2.16989 D126 -2.07626 -0.00023 0.00000 -0.02793 -0.02787 -2.10413 D127 2.11037 -0.00090 0.00000 -0.02693 -0.02691 2.08345 D128 -0.03614 -0.00005 0.00000 -0.03022 -0.03023 -0.06637 D129 -0.02385 -0.00042 0.00000 -0.03268 -0.03265 -0.05650 D130 -2.12041 -0.00110 0.00000 -0.03167 -0.03169 -2.15210 D131 2.01627 -0.00024 0.00000 -0.03496 -0.03501 1.98126 D132 1.56088 -0.00013 0.00000 -0.01450 -0.01450 1.54638 D133 -0.62364 -0.00021 0.00000 -0.01323 -0.01333 -0.63697 D134 -2.59059 0.00117 0.00000 -0.00742 -0.00733 -2.59792 D135 0.93617 0.00100 0.00000 0.02846 0.02836 0.96453 D136 3.04699 0.00183 0.00000 0.01491 0.01488 3.06187 D137 -1.10208 -0.00129 0.00000 0.01318 0.01308 -1.08900 D138 -1.20027 -0.00109 0.00000 0.03064 0.03054 -1.16973 D139 0.91055 -0.00027 0.00000 0.01709 0.01706 0.92761 D140 3.04467 -0.00339 0.00000 0.01537 0.01526 3.05992 D141 3.01107 -0.00072 0.00000 0.04406 0.04420 3.05527 D142 -1.16129 0.00011 0.00000 0.03050 0.03071 -1.13058 D143 0.97282 -0.00302 0.00000 0.02878 0.02892 1.00174 D144 -2.13999 -0.00214 0.00000 0.06858 0.06852 -2.07147 D145 -0.11429 -0.00082 0.00000 0.06675 0.06660 -0.04769 D146 2.04448 -0.00142 0.00000 0.04425 0.04418 2.08866 D147 -2.74727 -0.00039 0.00000 -0.00102 -0.00102 -2.74829 D148 1.42041 -0.00101 0.00000 -0.00309 -0.00309 1.41733 D149 -0.69988 0.00071 0.00000 -0.01283 -0.01283 -0.71271 D150 1.40917 0.00041 0.00000 -0.01330 -0.01338 1.39579 D151 -0.70634 -0.00022 0.00000 -0.01537 -0.01544 -0.72178 D152 -2.82663 0.00150 0.00000 -0.02511 -0.02518 -2.85181 D153 -0.62000 0.00015 0.00000 -0.01349 -0.01342 -0.63342 D154 -2.73550 -0.00047 0.00000 -0.01556 -0.01548 -2.75099 D155 1.42739 0.00125 0.00000 -0.02530 -0.02522 1.40217 D156 -1.25029 -0.00049 0.00000 -0.06134 -0.06129 -1.31157 D157 0.76848 -0.00135 0.00000 -0.04632 -0.04644 0.72204 D158 2.92089 -0.00108 0.00000 -0.05672 -0.05678 2.86411 D159 -2.91349 -0.00110 0.00000 -0.06421 -0.06419 -2.97768 D160 0.57568 -0.00089 0.00000 -0.04860 -0.04860 0.52708 D161 -0.76487 -0.00000 0.00000 -0.06092 -0.06074 -0.82561 D162 2.72430 0.00021 0.00000 -0.04532 -0.04515 2.67915 D163 1.28775 -0.00065 0.00000 -0.07056 -0.07074 1.21701 D164 -1.50627 -0.00044 0.00000 -0.05496 -0.05515 -1.56141 D165 1.79527 -0.00004 0.00000 -0.07230 -0.07238 1.72289 D166 -0.27324 0.00000 0.00000 -0.06841 -0.06832 -0.34156 D167 -2.43865 -0.00008 0.00000 -0.06885 -0.06885 -2.50750 D168 -2.98822 -0.00125 0.00000 -0.15634 -0.15626 3.13871 D169 0.54872 -0.00182 0.00000 -0.18808 -0.18813 0.36060 D170 -0.89269 -0.00177 0.00000 -0.15833 -0.15819 -1.05088 D171 2.64425 -0.00234 0.00000 -0.19007 -0.19006 2.45420 D172 1.20816 -0.00008 0.00000 -0.15034 -0.15037 1.05779 D173 -1.53808 -0.00065 0.00000 -0.18208 -0.18224 -1.72032 D174 1.55666 -0.00012 0.00000 0.04752 0.04756 1.60422 D175 -0.45478 0.00042 0.00000 0.04681 0.04701 -0.40777 D176 -2.66409 -0.00072 0.00000 0.04502 0.04511 -2.61898 D177 2.55320 0.00320 0.00000 0.05194 0.05188 2.60508 D178 0.50754 0.00210 0.00000 0.04877 0.04879 0.55633 D179 -1.66234 0.00800 0.00000 0.06060 0.06063 -1.60171 D180 -2.04646 -0.00244 0.00000 -0.06419 -0.06417 -2.11064 D181 0.02514 -0.00185 0.00000 -0.06164 -0.06166 -0.03652 D182 2.14818 -0.00463 0.00000 -0.05540 -0.05540 2.09278 D183 2.76326 -0.00014 0.00000 -0.01442 -0.01442 2.74885 D184 0.52435 0.00050 0.00000 -0.01600 -0.01600 0.50835 D185 -1.67224 -0.00084 0.00000 -0.01496 -0.01496 -1.68720 D186 -1.52069 -0.00011 0.00000 -0.00544 -0.00544 -1.52613 D187 0.70831 -0.00047 0.00000 -0.00298 -0.00298 0.70534 D188 2.90643 0.00022 0.00000 -0.00580 -0.00580 2.90062 D189 1.69911 -0.00228 0.00000 -0.09737 -0.09740 1.60171 D190 -0.53319 -0.00027 0.00000 -0.09000 -0.08996 -0.62315 D191 -2.41120 -0.00438 0.00000 -0.07662 -0.07663 -2.48783 D192 -0.10219 -0.00038 0.00000 -0.02835 -0.02835 -0.13054 D193 -2.39565 -0.00331 0.00000 -0.02604 -0.02604 -2.42169 D194 2.03513 0.00337 0.00000 -0.03486 -0.03486 2.00027 D195 -2.82621 -0.00166 0.00000 -0.02361 -0.02361 -2.84982 D196 -0.95753 -0.00175 0.00000 -0.02442 -0.02442 -0.98195 D197 1.25570 -0.00217 0.00000 -0.02533 -0.02533 1.23037 D198 1.71594 0.00302 0.00000 -0.02618 -0.02619 1.68975 D199 -0.51815 0.00071 0.00000 -0.03030 -0.03030 -0.54845 D200 -2.71022 0.00084 0.00000 -0.03889 -0.03888 -2.74910 D201 2.88797 0.00147 0.00000 0.03145 0.03145 2.91943 D202 0.61411 -0.00117 0.00000 0.03354 0.03354 0.64765 D203 -1.60700 0.00266 0.00000 0.03719 0.03718 -1.56982 D204 -2.64064 0.00237 0.00000 0.00922 0.00923 -2.63141 D205 -0.45978 0.00296 0.00000 0.02668 0.02672 -0.43306 D206 1.73804 0.00073 0.00000 0.01994 0.01989 1.75793 D207 -3.02001 -0.00157 0.00000 0.02339 0.02340 -2.99661 D208 -0.83233 0.00036 0.00000 0.02269 0.02269 -0.80963 D209 1.45136 -0.00378 0.00000 0.02338 0.02336 1.47473 Item Value Threshold Converged? Maximum Force 0.012377 0.002500 NO RMS Force 0.001881 0.001667 NO Maximum Displacement 0.921407 0.010000 NO RMS Displacement 0.136073 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.086950 -4.385912 -3.936201 2 1 0 -1.991042 -0.712410 1.356037 3 1 0 7.396209 0.036533 3.530657 4 1 0 5.100020 0.095663 2.795840 5 1 0 6.079985 -1.438286 -1.001260 6 1 0 9.083455 -0.207158 1.630636 7 1 0 8.674227 -1.826771 2.163145 8 1 0 -5.739593 1.523069 0.659536 9 1 0 2.760089 0.732733 2.762165 10 1 0 -4.173811 -0.186133 1.234666 11 1 0 3.327503 -1.527918 2.284921 12 1 0 -4.737358 1.920097 -1.927588 13 1 0 1.934991 0.998978 -0.175505 14 1 0 -4.435425 -1.415390 -1.556934 15 1 0 3.922142 -0.918244 -0.492066 16 1 0 -4.137299 3.413854 -0.056762 17 1 0 -3.120325 2.161229 0.689349 18 1 0 3.282840 3.120755 1.518725 19 1 0 1.507091 2.917552 1.564929 20 1 0 1.768819 -4.571647 -1.703752 21 1 0 1.658904 -3.522890 -0.335526 22 1 0 10.561254 -2.186549 -1.162459 23 1 0 10.299519 -1.637172 0.462033 24 1 0 -7.284358 0.386148 -0.457781 25 1 0 0.323699 0.644630 1.516144 26 1 0 1.140271 -1.660916 1.032272 27 6 0 -1.750774 -3.916009 -3.014467 28 6 0 -1.810315 -1.425674 0.566207 29 6 0 -0.874627 -2.829626 -0.750116 30 6 0 -2.114873 -2.549943 -1.322892 31 6 0 -0.048120 -3.730872 -1.458279 32 6 0 7.146373 -0.351492 2.547522 33 6 0 5.871477 -0.307918 2.151805 34 6 0 6.404123 -1.173875 0.000707 35 6 0 7.713846 -1.255641 0.305516 36 6 0 8.614413 -1.729553 -0.778363 37 6 0 8.246091 -0.922283 1.689213 38 6 0 -5.433203 0.874099 -0.172244 39 6 0 2.243797 0.351950 1.867335 40 6 0 -4.769582 -0.411658 0.343307 41 6 0 2.933075 -0.961727 1.429818 42 6 0 -4.297318 1.502546 -1.017632 43 6 0 2.573356 1.269545 0.680855 44 6 0 -3.865265 -0.841973 -0.822358 45 6 0 4.085370 -0.463149 0.492112 46 6 0 -3.497691 2.546451 -0.261882 47 6 0 2.410449 2.749768 0.976350 48 7 0 -2.616153 -3.060973 -2.449248 49 7 0 -0.529453 -4.268046 -2.598028 50 7 0 -0.718697 -2.121845 0.439448 51 7 0 -2.730632 -1.641938 -0.459688 52 7 0 5.420792 -0.791593 0.900592 53 7 0 1.184149 -4.099793 -1.027628 54 7 0 9.941245 -1.807628 -0.462394 55 8 0 -7.317824 -2.745086 2.058912 56 8 0 -6.046592 -0.783611 3.018190 57 8 0 -0.925936 1.210328 -2.102850 58 8 0 1.571236 5.283020 -1.794697 59 8 0 8.216073 -2.033358 -1.904654 60 8 0 -7.947444 -0.337541 1.255349 61 8 0 -0.700236 1.707892 0.450885 62 8 0 0.361677 5.078761 0.525643 63 8 0 -3.429105 0.403466 -1.394739 64 8 0 3.926460 0.959495 0.391000 65 8 0 -6.520653 0.600801 -1.032270 66 8 0 0.878527 0.198094 2.187935 67 8 0 2.050776 -1.757168 0.665338 68 8 0 -5.680483 -1.473573 0.640385 69 8 0 -2.398454 3.011092 -1.056227 70 8 0 2.353913 3.521322 -0.266459 71 8 0 0.058506 3.350854 -1.411310 72 15 0 -6.863487 -1.244619 1.709069 73 15 0 -0.969504 2.259733 -0.905557 74 15 0 1.050608 4.388826 -0.580115 75 1 0 -8.091564 -3.011030 1.530917 76 1 0 -6.641256 -0.401842 3.687005 77 1 0 -1.834327 0.856219 -2.246406 78 1 0 1.242115 6.190331 -1.677622 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0856387 0.0294386 0.0252180 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7634.8517813554 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64531121 A.U. after 14 cycles Convg = 0.4907D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014261454 RMS 0.001973504 Step number 74 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.67D-01 RLast= 6.31D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.20971 0.00230 0.00288 0.00341 0.00405 Eigenvalues --- 0.00561 0.00706 0.00743 0.00806 0.01035 Eigenvalues --- 0.01192 0.01329 0.01415 0.01518 0.01789 Eigenvalues --- 0.01861 0.01886 0.01990 0.02077 0.02140 Eigenvalues --- 0.02232 0.02257 0.02289 0.02346 0.02364 Eigenvalues --- 0.02461 0.02523 0.02587 0.02625 0.02673 Eigenvalues --- 0.02728 0.02928 0.02957 0.03060 0.03169 Eigenvalues --- 0.03230 0.03328 0.03565 0.03685 0.03844 Eigenvalues --- 0.03997 0.04083 0.04256 0.04390 0.04512 Eigenvalues --- 0.04831 0.04893 0.05048 0.05074 0.05162 Eigenvalues --- 0.05183 0.05261 0.05338 0.05459 0.05495 Eigenvalues --- 0.05630 0.05751 0.05769 0.05813 0.05866 Eigenvalues --- 0.06076 0.06130 0.06161 0.06351 0.06560 Eigenvalues --- 0.06645 0.07038 0.07104 0.07134 0.07624 Eigenvalues --- 0.07971 0.08371 0.08482 0.08736 0.08900 Eigenvalues --- 0.10027 0.10201 0.10845 0.11141 0.11552 Eigenvalues --- 0.11948 0.12040 0.12785 0.13772 0.14205 Eigenvalues --- 0.14229 0.14528 0.14615 0.14754 0.15279 Eigenvalues --- 0.15327 0.15420 0.15670 0.15928 0.15958 Eigenvalues --- 0.15984 0.15997 0.16001 0.16011 0.16019 Eigenvalues --- 0.16038 0.16055 0.16165 0.16338 0.16468 Eigenvalues --- 0.16838 0.17135 0.17300 0.17450 0.18396 Eigenvalues --- 0.18894 0.19317 0.19740 0.19893 0.20278 Eigenvalues --- 0.20578 0.20999 0.21083 0.21368 0.21762 Eigenvalues --- 0.21972 0.22101 0.22419 0.22944 0.23199 Eigenvalues --- 0.23470 0.23664 0.23775 0.24264 0.24697 Eigenvalues --- 0.24952 0.24990 0.25067 0.25197 0.25234 Eigenvalues --- 0.25606 0.26055 0.26275 0.26463 0.26700 Eigenvalues --- 0.27456 0.27992 0.28411 0.28559 0.28927 Eigenvalues --- 0.30075 0.31961 0.33468 0.33871 0.33927 Eigenvalues --- 0.34097 0.34145 0.34190 0.34247 0.34299 Eigenvalues --- 0.34320 0.34345 0.34401 0.34469 0.34480 Eigenvalues --- 0.34551 0.34669 0.34725 0.36452 0.36929 Eigenvalues --- 0.37816 0.38547 0.39092 0.39695 0.40025 Eigenvalues --- 0.41092 0.41520 0.41941 0.42973 0.43368 Eigenvalues --- 0.44168 0.44423 0.45180 0.48420 0.48579 Eigenvalues --- 0.48820 0.49285 0.49548 0.50046 0.50713 Eigenvalues --- 0.50855 0.51056 0.51363 0.51891 0.52799 Eigenvalues --- 0.53073 0.53426 0.53660 0.55402 0.55698 Eigenvalues --- 0.56066 0.56534 0.57102 0.57681 0.59094 Eigenvalues --- 0.60830 0.60957 0.61161 0.61834 0.62469 Eigenvalues --- 0.63947 0.66551 0.71789 0.73635 0.76687 Eigenvalues --- 0.76837 0.77429 0.82756 0.85814 0.92291 Eigenvalues --- 0.92914 0.94555 0.95725 0.97690 0.99324 Eigenvalues --- 0.99757 1.00110 1.00378 1.00829 1.03310 Eigenvalues --- 1.97488 5.55721 17.591091000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.209712 Eigenvector: 1 R1 -0.00553 R2 -0.00010 R3 -0.00767 R4 -0.00778 R5 -0.00302 R6 0.00330 R7 -0.00153 R8 0.00747 R9 -0.01280 R10 0.00115 R11 0.00712 R12 -0.00130 R13 0.00416 R14 0.00244 R15 -0.00150 R16 0.00112 R17 0.00043 R18 -0.00176 R19 0.00205 R20 -0.00364 R21 -0.00675 R22 -0.00733 R23 -0.00706 R24 0.00135 R25 -0.00650 R26 -0.01822 R27 -0.00004 R28 0.00439 R29 0.00329 R30 0.00155 R31 -0.00042 R32 -0.00803 R33 -0.01086 R34 0.00315 R35 -0.01113 R36 0.00022 R37 0.00336 R38 0.00370 R39 0.00343 R40 -0.01112 R41 -0.00260 R42 -0.01118 R43 -0.00758 R44 0.00217 R45 -0.00357 R46 0.00298 R47 0.01578 R48 -0.01147 R49 -0.00742 R50 -0.01889 R51 0.00606 R52 -0.04745 R53 0.01637 R54 -0.00814 R55 0.00274 R56 0.01519 R57 -0.02289 R58 -0.00266 R59 -0.02775 R60 -0.01114 R61 0.00238 R62 -0.00303 R63 -0.02407 R64 0.01502 R65 -0.01976 R66 0.01493 R67 -0.00446 R68 -0.00453 R69 -0.00666 R70 -0.00856 R71 0.00768 R72 -0.00695 R73 -0.00300 R74 -0.00841 R75 -0.00191 R76 -0.01040 R77 -0.00291 R78 0.01063 R79 -0.00365 R80 -0.01045 R81 0.02521 R82 0.01979 A1 -0.00056 A2 -0.00140 A3 0.00192 A4 -0.00699 A5 0.01121 A6 -0.00697 A7 0.00851 A8 0.00630 A9 -0.01511 A10 -0.00824 A11 -0.00550 A12 0.01354 A13 -0.00039 A14 -0.01455 A15 0.01538 A16 0.00391 A17 0.00142 A18 -0.00529 A19 0.00272 A20 0.00555 A21 -0.00809 A22 0.01779 A23 -0.01413 A24 -0.00414 A25 0.00617 A26 -0.00620 A27 -0.00021 A28 0.00508 A29 -0.00390 A30 -0.00123 A31 0.00202 A32 -0.00374 A33 -0.00283 A34 -0.00001 A35 -0.00207 A36 0.00631 A37 -0.00578 A38 -0.01144 A39 0.00648 A40 0.00230 A41 0.02275 A42 -0.01506 A43 0.01434 A44 0.01668 A45 -0.04838 A46 -0.01698 A47 0.00120 A48 0.03678 A49 0.02687 A50 0.02075 A51 0.00364 A52 -0.02156 A53 -0.03267 A54 0.00332 A55 -0.00039 A56 -0.01415 A57 0.00407 A58 -0.01885 A59 0.02552 A60 0.00264 A61 0.00012 A62 0.01642 A63 -0.01063 A64 -0.00126 A65 0.00024 A66 -0.00622 A67 -0.02771 A68 -0.00808 A69 0.00177 A70 0.00224 A71 0.01378 A72 0.01863 A73 -0.01825 A74 -0.00792 A75 0.03193 A76 0.06156 A77 0.00311 A78 -0.07019 A79 -0.02235 A80 -0.01821 A81 0.01421 A82 0.00300 A83 0.02505 A84 -0.00091 A85 0.00049 A86 0.00325 A87 0.04647 A88 -0.00935 A89 -0.01978 A90 -0.01816 A91 0.00199 A92 0.01297 A93 -0.04953 A94 -0.04811 A95 0.01712 A96 0.06640 A97 0.00150 A98 -0.00403 A99 0.00005 A100 0.00724 A101 -0.02353 A102 0.01104 A103 0.01624 A104 0.01293 A105 -0.02305 A106 -0.00919 A107 -0.00073 A108 -0.02059 A109 0.00261 A110 0.00273 A111 0.00356 A112 0.00611 A113 0.00725 A114 0.00714 A115 -0.00667 A116 -0.00287 A117 -0.04150 A118 0.01753 A119 -0.02263 A120 0.06118 A121 -0.00157 A122 -0.08235 A123 0.06385 A124 0.05101 A125 0.01922 A126 -0.00607 A127 -0.01614 A128 -0.01210 A129 0.00570 A130 0.01070 A131 -0.01674 A132 0.03052 A133 0.00847 A134 -0.01549 A135 0.04013 A136 -0.04764 A137 0.00288 A138 -0.04951 A139 -0.02470 A140 0.00208 A141 -0.03618 A142 0.11158 D1 0.02220 D2 -0.03404 D3 -0.02635 D4 0.02987 D5 0.02525 D6 -0.04451 D7 -0.04791 D8 -0.03343 D9 0.02045 D10 0.03493 D11 0.01747 D12 0.00563 D13 -0.02842 D14 -0.04026 D15 -0.02247 D16 -0.04108 D17 0.03656 D18 0.01796 D19 0.05210 D20 -0.00437 D21 0.00878 D22 0.02336 D23 0.01311 D24 -0.00830 D25 0.00097 D26 -0.02044 D27 0.00196 D28 0.01929 D29 0.05015 D30 -0.00750 D31 0.03161 D32 -0.02603 D33 0.00210 D34 -0.01062 D35 0.00976 D36 -0.00295 D37 0.01291 D38 0.01318 D39 0.01478 D40 0.00520 D41 0.00547 D42 0.00707 D43 -0.01537 D44 -0.02892 D45 -0.00335 D46 -0.01689 D47 0.02117 D48 0.03023 D49 -0.00645 D50 0.00261 D51 -0.02303 D52 -0.00068 D53 0.00374 D54 0.02609 D55 -0.00546 D56 0.00376 D57 -0.01455 D58 -0.00533 D59 -0.00460 D60 -0.00412 D61 -0.00693 D62 0.00482 D63 0.00530 D64 0.00249 D65 0.03299 D66 -0.03161 D67 0.02401 D68 -0.04059 D69 0.01681 D70 -0.00821 D71 0.01886 D72 0.00207 D73 -0.02295 D74 0.00412 D75 -0.00448 D76 -0.02950 D77 -0.00243 D78 0.00146 D79 0.02180 D80 0.01357 D81 0.01226 D82 0.03260 D83 0.02437 D84 -0.00834 D85 0.01200 D86 0.00377 D87 -0.04800 D88 -0.03349 D89 -0.02762 D90 0.01388 D91 0.04235 D92 0.03808 D93 0.03004 D94 0.05851 D95 0.05424 D96 0.06425 D97 0.09272 D98 0.08845 D99 -0.05469 D100 -0.08453 D101 -0.05145 D102 -0.06905 D103 -0.09889 D104 -0.06581 D105 -0.07919 D106 -0.10903 D107 -0.07595 D108 -0.19448 D109 -0.20936 D110 -0.20361 D111 -0.04184 D112 -0.06180 D113 -0.01149 D114 -0.01267 D115 -0.03263 D116 0.01768 D117 -0.06128 D118 -0.08125 D119 -0.03094 D120 -0.01275 D121 -0.02736 D122 0.01691 D123 -0.05304 D124 -0.01483 D125 -0.03506 D126 -0.07178 D127 -0.03357 D128 -0.05380 D129 -0.05087 D130 -0.01266 D131 -0.03289 D132 0.05812 D133 0.03704 D134 0.04485 D135 0.09104 D136 0.08786 D137 0.04307 D138 0.07943 D139 0.07626 D140 0.03147 D141 0.08412 D142 0.08095 D143 0.03616 D144 -0.00479 D145 -0.00960 D146 -0.01448 D147 0.11597 D148 0.13628 D149 0.10279 D150 0.15652 D151 0.17683 D152 0.14334 D153 0.12474 D154 0.14506 D155 0.11156 D156 0.03860 D157 0.01463 D158 0.03548 D159 -0.10578 D160 -0.08663 D161 -0.09398 D162 -0.07483 D163 -0.10035 D164 -0.08120 D165 -0.01371 D166 -0.00931 D167 -0.04665 D168 0.08548 D169 0.06229 D170 0.04500 D171 0.02181 D172 0.07980 D173 0.05662 D174 0.02143 D175 0.02747 D176 0.00728 D177 -0.08936 D178 -0.10529 D179 -0.06775 D180 -0.10556 D181 -0.12270 D182 -0.12741 D183 0.00755 D184 0.01211 D185 0.01441 D186 -0.00738 D187 -0.00803 D188 0.00249 D189 0.03471 D190 0.04211 D191 0.08159 D192 -0.10673 D193 -0.06901 D194 -0.16791 D195 0.11116 D196 0.12865 D197 0.12414 D198 0.06710 D199 0.07559 D200 0.06946 D201 0.17956 D202 0.21839 D203 0.16655 D204 0.08541 D205 0.09436 D206 0.06399 D207 -0.03933 D208 -0.06979 D209 -0.00559 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75508 0.24492 Cosine: 0.975 > 0.970 Length: 1.026 GDIIS step was calculated using 2 of the last 74 vectors. Iteration 1 RMS(Cart)= 0.09645398 RMS(Int)= 0.00192162 Iteration 2 RMS(Cart)= 0.00540193 RMS(Int)= 0.00017405 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00017399 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05574 0.00008 0.00023 -0.00097 -0.00074 2.05500 R2 2.03989 0.00059 0.00003 -0.00004 -0.00001 2.03988 R3 2.05237 -0.00011 0.00018 -0.00139 -0.00121 2.05116 R4 2.04650 0.00043 0.00064 -0.00217 -0.00153 2.04497 R5 2.05182 -0.00044 -0.00035 -0.00069 -0.00103 2.05079 R6 2.08386 0.00069 -0.00013 0.00210 0.00196 2.08582 R7 2.09241 -0.00053 -0.00002 -0.00167 -0.00169 2.09072 R8 2.07603 0.00017 0.00025 0.00164 0.00189 2.07792 R9 2.08065 -0.00013 -0.00092 0.00086 -0.00006 2.08059 R10 2.07037 -0.00047 -0.00051 -0.00066 -0.00117 2.06921 R11 2.07642 -0.00034 0.00046 -0.00355 -0.00309 2.07333 R12 2.06664 -0.00013 0.00030 -0.00154 -0.00124 2.06540 R13 2.08219 -0.00073 -0.00037 -0.00112 -0.00149 2.08070 R14 2.06447 0.00042 -0.00008 0.00102 0.00094 2.06541 R15 2.07213 -0.00020 -0.00089 0.00159 0.00070 2.07283 R16 2.07316 -0.00183 -0.00037 -0.00483 -0.00520 2.06796 R17 2.06633 0.00096 -0.00003 0.00205 0.00202 2.06835 R18 2.06393 0.00010 0.00011 -0.00015 -0.00004 2.06389 R19 2.06200 0.00060 0.00009 0.00225 0.00234 2.06433 R20 1.91005 0.00037 0.00020 -0.00060 -0.00040 1.90965 R21 1.92457 -0.00013 -0.00000 0.00058 0.00057 1.92514 R22 1.90674 0.00021 -0.00002 0.00022 0.00020 1.90693 R23 1.90101 0.00104 0.00019 0.00189 0.00208 1.90310 R24 1.85093 -0.00049 0.00005 -0.00081 -0.00076 1.85017 R25 1.85013 -0.00005 -0.00012 -0.00049 -0.00061 1.84952 R26 1.86397 -0.00095 -0.00084 0.00334 0.00250 1.86647 R27 2.53494 -0.00027 -0.00043 -0.00099 -0.00144 2.53350 R28 2.52756 0.00085 0.00044 0.00169 0.00210 2.52966 R29 2.45835 0.00145 0.00099 0.00405 0.00501 2.46336 R30 2.63630 -0.00300 -0.00217 -0.00295 -0.00506 2.63123 R31 2.63514 -0.00075 0.00008 -0.00182 -0.00172 2.63342 R32 2.67037 -0.00022 0.00044 0.00059 0.00104 2.67142 R33 2.63231 -0.00307 -0.00087 -0.00438 -0.00533 2.62698 R34 2.52200 -0.00011 0.00037 -0.00111 -0.00072 2.52127 R35 2.63801 -0.00124 -0.00069 -0.00051 -0.00112 2.63689 R36 2.54886 0.00048 0.00001 0.00125 0.00124 2.55010 R37 2.56338 -0.00375 -0.00021 -0.00332 -0.00354 2.55985 R38 2.52394 0.00142 0.00032 0.00249 0.00286 2.52679 R39 2.84833 0.00161 0.00080 0.00370 0.00449 2.85282 R40 2.67421 -0.00504 -0.00348 -0.00424 -0.00764 2.66657 R41 2.54585 0.00178 0.00105 0.00335 0.00436 2.55021 R42 2.62044 -0.00468 -0.00198 -0.00929 -0.01119 2.60925 R43 2.80954 0.00032 -0.00234 0.00176 -0.00058 2.80896 R44 2.87153 -0.00011 -0.00020 -0.00035 -0.00068 2.87085 R45 2.58168 0.00603 0.00156 0.00704 0.00861 2.59029 R46 2.32943 -0.00105 0.00018 -0.00189 -0.00170 2.32773 R47 2.90266 0.00617 0.00227 0.01857 0.02087 2.92353 R48 2.92747 -0.00367 -0.00404 -0.00820 -0.01225 2.91521 R49 2.67040 -0.00383 -0.00111 -0.00868 -0.00979 2.66061 R50 2.92284 0.00158 0.00226 -0.00002 0.00223 2.92507 R51 2.90202 0.00155 0.00049 0.00683 0.00732 2.90934 R52 2.66607 -0.00357 -0.00144 -0.00230 -0.00375 2.66232 R53 2.90412 -0.00258 -0.00044 -0.00097 -0.00142 2.90270 R54 2.70281 0.00193 0.00279 -0.00345 -0.00066 2.70215 R55 2.96130 -0.00342 -0.00123 -0.00355 -0.00478 2.95652 R56 2.66954 0.00015 -0.00139 0.00226 0.00087 2.67041 R57 2.86610 0.00459 0.00282 0.00967 0.01249 2.87858 R58 2.74107 -0.00321 -0.00163 -0.00469 -0.00634 2.73473 R59 2.86897 -0.00016 -0.00222 0.00131 -0.00091 2.86806 R60 2.67984 0.00268 0.00101 0.00549 0.00650 2.68634 R61 2.71152 -0.00126 0.00244 -0.00081 0.00163 2.71315 R62 2.71817 -0.00031 -0.00137 0.00251 0.00114 2.71931 R63 2.71100 0.00090 -0.00342 0.01221 0.00879 2.71979 R64 2.71187 0.00335 0.00391 -0.00226 0.00166 2.71352 R65 2.70911 0.00621 0.00203 0.00666 0.00869 2.71779 R66 2.76641 -0.00086 -0.00032 -0.00507 -0.00538 2.76103 R67 3.03548 -0.00326 -0.00120 -0.00358 -0.00478 3.03069 R68 1.84011 -0.00109 -0.00008 -0.00235 -0.00243 1.83768 R69 3.04336 -0.00134 -0.00117 -0.00062 -0.00179 3.04157 R70 1.83866 -0.00019 -0.00025 -0.00043 -0.00068 1.83798 R71 3.00975 0.00109 0.00002 -0.00310 -0.00309 3.00666 R72 1.86229 -0.00174 -0.00398 0.00788 0.00390 1.86620 R73 3.01519 0.00351 -0.00009 0.00533 0.00524 3.02043 R74 1.83726 -0.00000 -0.00064 0.00085 0.00021 1.83747 R75 2.80522 0.00262 0.00074 0.00003 0.00077 2.80599 R76 2.81371 -0.00126 -0.00076 -0.00358 -0.00434 2.80937 R77 2.78588 0.00082 -0.00008 0.00190 0.00182 2.78770 R78 3.04358 -0.00395 -0.00190 -0.00289 -0.00478 3.03879 R79 3.06412 0.00111 0.00033 -0.00756 -0.00724 3.05688 R80 3.01738 -0.00206 -0.00069 -0.00689 -0.00757 3.00981 R81 2.98979 0.01158 -0.00040 0.02398 0.02357 3.01337 R82 3.13520 -0.00176 -0.00059 -0.00967 -0.01026 3.12494 A1 2.01860 0.00012 0.00042 0.00024 0.00065 2.01924 A2 2.01783 -0.00056 -0.00061 -0.00166 -0.00228 2.01555 A3 2.24675 0.00043 0.00020 0.00142 0.00157 2.24832 A4 2.17170 -0.00029 -0.00158 0.00017 -0.00154 2.17015 A5 2.12945 0.00032 0.00131 0.00266 0.00384 2.13329 A6 1.98117 -0.00001 0.00042 -0.00214 -0.00164 1.97953 A7 2.02894 0.00019 -0.00025 0.00211 0.00179 2.03073 A8 1.92669 0.00161 0.00015 0.00304 0.00310 1.92979 A9 2.32754 -0.00180 0.00010 -0.00531 -0.00537 2.32217 A10 2.21923 0.00020 0.00011 -0.00064 -0.00059 2.21863 A11 1.84293 -0.00128 -0.00017 -0.00248 -0.00251 1.84042 A12 2.22089 0.00109 0.00005 0.00331 0.00322 2.22411 A13 2.05867 0.00023 0.00023 -0.00172 -0.00148 2.05719 A14 2.14800 -0.00120 0.00002 -0.00096 -0.00095 2.14705 A15 2.07617 0.00099 -0.00021 0.00283 0.00260 2.07878 A16 2.06704 -0.00028 0.00041 -0.00132 -0.00095 2.06609 A17 2.07480 -0.00084 -0.00106 -0.00450 -0.00559 2.06921 A18 2.14133 0.00112 0.00061 0.00586 0.00656 2.14788 A19 2.11290 0.00275 0.00037 0.01500 0.01515 2.12805 A20 2.01121 -0.00017 0.00031 -0.00335 -0.00326 2.00795 A21 2.15893 -0.00256 -0.00069 -0.01117 -0.01181 2.14712 A22 2.07628 0.00084 -0.00001 0.00898 0.00888 2.08516 A23 2.04238 -0.00176 -0.00046 -0.00999 -0.01055 2.03183 A24 2.16434 0.00091 0.00045 0.00106 0.00172 2.16606 A25 2.03005 -0.00153 0.00006 -0.00218 -0.00212 2.02793 A26 2.13321 -0.00205 -0.00091 -0.00419 -0.00511 2.12810 A27 2.11954 0.00358 0.00094 0.00650 0.00745 2.12698 A28 2.02405 -0.00029 -0.00075 -0.00598 -0.00673 2.01732 A29 2.15188 0.00023 0.00151 0.00268 0.00418 2.15606 A30 2.10724 0.00006 -0.00076 0.00322 0.00244 2.10968 A31 1.83265 -0.00001 0.00009 0.00114 0.00123 1.83388 A32 1.91633 0.00029 0.00110 -0.00250 -0.00138 1.91495 A33 1.93893 -0.00018 -0.00028 -0.00404 -0.00433 1.93459 A34 1.92594 -0.00056 -0.00209 0.00131 -0.00078 1.92516 A35 1.92409 0.00108 0.00214 0.00451 0.00671 1.93080 A36 1.92416 -0.00060 -0.00093 -0.00036 -0.00137 1.92279 A37 1.93998 -0.00052 -0.00126 0.00280 0.00151 1.94148 A38 1.95846 0.00002 0.00129 -0.01094 -0.00958 1.94888 A39 1.93952 0.00007 0.00054 0.00313 0.00366 1.94317 A40 1.77824 -0.00066 -0.00040 -0.00116 -0.00166 1.77657 A41 1.95504 0.00113 -0.00008 0.00150 0.00147 1.95651 A42 1.88661 -0.00007 -0.00012 0.00410 0.00398 1.89059 A43 1.89090 -0.00040 0.00188 0.00169 0.00359 1.89449 A44 1.89720 -0.00029 0.00030 0.00455 0.00488 1.90208 A45 1.88263 0.00102 -0.00140 0.01190 0.01054 1.89317 A46 1.76533 0.00079 -0.00204 -0.00158 -0.00368 1.76165 A47 1.98549 -0.00051 0.00078 -0.00557 -0.00489 1.98060 A48 2.03578 -0.00067 0.00068 -0.01096 -0.01033 2.02545 A49 1.91315 0.00006 0.00185 0.00782 0.00970 1.92285 A50 1.93345 0.00047 0.00257 0.00492 0.00746 1.94091 A51 1.90728 -0.00080 -0.00249 -0.00388 -0.00639 1.90089 A52 1.80702 -0.00178 0.00032 -0.00439 -0.00413 1.80289 A53 1.99990 0.00251 -0.00026 0.00331 0.00301 2.00291 A54 1.90119 -0.00047 -0.00171 -0.00761 -0.00926 1.89193 A55 1.95788 -0.00030 -0.00085 0.00322 0.00237 1.96025 A56 1.94514 0.00000 -0.00179 0.00830 0.00650 1.95164 A57 1.93392 0.00017 0.00120 -0.00454 -0.00334 1.93058 A58 1.79952 0.00008 0.00113 -0.00702 -0.00585 1.79366 A59 1.93157 0.00144 0.00070 0.00074 0.00141 1.93298 A60 1.89082 -0.00144 -0.00043 -0.00074 -0.00117 1.88964 A61 1.89012 0.00000 0.00043 0.01974 0.02020 1.91031 A62 1.94331 -0.00045 -0.00431 -0.00443 -0.00887 1.93444 A63 1.89001 0.00001 -0.00074 -0.00562 -0.00655 1.88346 A64 1.97564 0.00197 0.00445 -0.00369 0.00081 1.97644 A65 1.84769 0.00119 0.00064 0.00589 0.00642 1.85411 A66 1.91293 -0.00269 -0.00045 -0.01138 -0.01176 1.90118 A67 1.90648 -0.00111 -0.00322 -0.01121 -0.01446 1.89203 A68 1.90553 0.00052 -0.00091 0.00722 0.00634 1.91187 A69 1.91799 0.00094 0.00242 0.00019 0.00257 1.92056 A70 1.99234 0.00214 0.00266 0.00508 0.00774 2.00008 A71 1.80497 -0.00103 -0.00189 -0.00181 -0.00368 1.80129 A72 1.93407 -0.00153 0.00096 -0.00028 0.00066 1.93473 A73 1.92824 -0.00006 0.00037 -0.00394 -0.00353 1.92470 A74 1.86504 0.00137 -0.00030 -0.00431 -0.00464 1.86040 A75 1.92320 -0.00003 -0.00150 -0.00901 -0.01048 1.91272 A76 2.01497 0.00014 -0.00162 0.00740 0.00579 2.02076 A77 1.81092 0.00073 0.00235 0.01011 0.01232 1.82324 A78 1.92147 -0.00224 0.00069 -0.00080 -0.00018 1.92129 A79 1.87085 -0.00027 0.00023 -0.00585 -0.00564 1.86521 A80 1.87456 0.00020 -0.00021 0.00495 0.00475 1.87930 A81 1.90892 0.00053 0.00120 0.00201 0.00322 1.91214 A82 2.02781 -0.00032 0.00053 0.00225 0.00278 2.03059 A83 1.85058 0.00134 -0.00185 0.01115 0.00934 1.85992 A84 1.92848 -0.00140 0.00021 -0.01431 -0.01412 1.91436 A85 1.89347 0.00024 0.00007 0.00484 0.00495 1.89841 A86 1.90708 0.00035 0.00071 0.00901 0.00976 1.91684 A87 1.86960 -0.00177 -0.00165 -0.01111 -0.01275 1.85685 A88 1.95299 -0.00054 0.00420 -0.01238 -0.00817 1.94482 A89 1.90878 -0.00021 0.00014 0.00378 0.00390 1.91268 A90 1.92969 0.00186 -0.00369 0.00589 0.00220 1.93189 A91 1.91897 -0.00057 -0.00069 -0.00440 -0.00510 1.91387 A92 1.91997 -0.00156 0.00083 0.00532 0.00615 1.92613 A93 1.84774 0.00035 0.00196 -0.00019 0.00176 1.84950 A94 1.92170 0.00260 -0.00028 0.00344 0.00315 1.92485 A95 1.92295 -0.00007 -0.00173 -0.00288 -0.00461 1.91834 A96 1.93133 -0.00088 -0.00002 -0.00149 -0.00151 1.92981 A97 1.93625 -0.00019 -0.00001 -0.00031 -0.00030 1.93596 A98 2.07616 -0.00087 -0.00022 -0.00138 -0.00163 2.07453 A99 1.83505 -0.00121 -0.00067 -0.00079 -0.00142 1.83363 A100 1.83855 0.00089 0.00025 0.00258 0.00265 1.84119 A101 2.24094 -0.00278 0.00097 0.00669 0.00714 2.24807 A102 2.15933 0.00184 -0.00029 0.00462 0.00377 2.16310 A103 2.02881 0.00319 0.00077 0.01108 0.01161 2.04042 A104 2.06004 0.00674 -0.00109 0.04752 0.04614 2.10618 A105 2.13938 -0.00980 -0.00231 -0.03549 -0.03905 2.10033 A106 2.03687 0.00188 0.00081 0.00788 0.00869 2.04556 A107 2.02648 -0.00024 0.00127 -0.01083 -0.00956 2.01692 A108 2.07734 -0.00222 0.00087 -0.00471 -0.00383 2.07351 A109 2.07415 -0.00046 -0.00067 -0.00227 -0.00293 2.07122 A110 2.04629 -0.00022 -0.00162 -0.00125 -0.00286 2.04343 A111 2.15165 0.00067 -0.00087 0.00100 0.00014 2.15180 A112 1.94097 0.00011 0.00136 -0.00046 0.00089 1.94186 A113 1.94021 0.00174 0.00243 0.00890 0.01133 1.95154 A114 1.89763 0.00305 0.01027 0.01525 0.02552 1.92315 A115 1.89745 0.00250 0.00118 0.01310 0.01428 1.91173 A116 1.95101 0.00031 0.00063 -0.00233 -0.00195 1.94907 A117 1.88389 -0.00098 -0.00330 -0.00990 -0.01310 1.87079 A118 1.86026 0.00009 0.00062 0.00530 0.00591 1.86618 A119 1.92063 -0.00225 -0.00196 -0.00075 -0.00271 1.91792 A120 1.89681 0.00335 0.00530 0.00602 0.01131 1.90812 A121 2.09448 0.00418 0.00012 0.00875 0.00887 2.10335 A122 2.06469 0.01426 0.00170 0.02961 0.03131 2.09600 A123 2.07674 0.01359 0.00263 0.01725 0.01988 2.09662 A124 2.29144 -0.00576 -0.00217 -0.01544 -0.01762 2.27382 A125 1.80681 0.00051 0.00020 0.00060 0.00080 1.80761 A126 2.01620 -0.00038 -0.00050 0.00090 0.00040 2.01660 A127 1.79208 -0.00081 -0.00017 -0.00048 -0.00065 1.79142 A128 2.03077 -0.00050 -0.00016 0.00085 0.00070 2.03146 A129 1.77981 -0.00063 0.00012 -0.00383 -0.00371 1.77609 A130 2.00469 0.00168 0.00055 0.00131 0.00186 2.00655 A131 2.02161 0.00123 -0.00267 0.01613 0.01330 2.03491 A132 1.83338 0.00806 0.00134 0.03450 0.03568 1.86905 A133 1.76840 -0.00268 0.00180 -0.01331 -0.01131 1.75709 A134 1.99958 -0.00238 0.00200 -0.01323 -0.01175 1.98783 A135 2.01453 -0.00022 -0.00386 -0.00532 -0.00933 2.00520 A136 1.79604 -0.00392 0.00208 -0.01923 -0.01717 1.77887 A137 2.05011 0.00026 -0.00011 -0.00088 -0.00098 2.04912 A138 1.75959 -0.00234 0.00072 0.00367 0.00439 1.76398 A139 1.73591 -0.00138 -0.00105 -0.00572 -0.00677 1.72915 A140 2.08101 -0.00016 0.00002 -0.00457 -0.00454 2.07647 A141 1.97048 -0.00015 0.00194 0.01091 0.01285 1.98333 A142 1.81997 0.00379 -0.00198 -0.00465 -0.00662 1.81335 D1 3.13236 0.00005 0.00139 -0.00359 -0.00218 3.13018 D2 -0.01027 -0.00048 0.00032 -0.01491 -0.01460 -0.02486 D3 -3.13571 -0.00031 -0.00147 -0.00123 -0.00269 -3.13841 D4 0.00691 0.00021 -0.00040 0.01008 0.00970 0.01661 D5 -3.07034 -0.00089 -0.00505 -0.02445 -0.02950 -3.09984 D6 0.02712 -0.00015 -0.00031 -0.00689 -0.00719 0.01993 D7 3.07325 0.00073 0.00344 0.02487 0.02833 3.10158 D8 0.24306 0.00039 0.00028 -0.02305 -0.02277 0.22029 D9 -0.02542 0.00003 -0.00113 0.00786 0.00670 -0.01872 D10 -2.85562 -0.00032 -0.00429 -0.04006 -0.04439 -2.90001 D11 0.02669 0.00013 -0.00217 0.01457 0.01245 0.03914 D12 -3.13225 0.00060 -0.00264 0.02547 0.02288 -3.10937 D13 -3.12071 -0.00063 -0.00186 -0.00945 -0.01137 -3.13208 D14 0.00353 -0.00016 -0.00234 0.00145 -0.00095 0.00259 D15 -0.02821 -0.00042 0.00190 -0.01903 -0.01716 -0.04537 D16 -3.14144 -0.00132 -0.00029 -0.02503 -0.02531 3.11644 D17 3.12087 0.00054 0.00151 0.01189 0.01332 3.13419 D18 0.00765 -0.00036 -0.00068 0.00589 0.00517 0.01281 D19 -0.01854 0.00020 0.00168 0.00321 0.00492 -0.01362 D20 3.11588 -0.00073 0.00205 -0.02638 -0.02425 3.09163 D21 -0.00777 0.00029 0.00104 0.00161 0.00262 -0.00515 D22 -3.12837 -0.00025 0.00162 -0.01151 -0.00996 -3.13834 D23 0.01189 0.00010 0.00204 -0.00516 -0.00309 0.00880 D24 2.86062 -0.00061 0.00528 0.04040 0.04561 2.90623 D25 3.13611 0.00055 0.00156 0.00570 0.00733 -3.13974 D26 -0.29834 -0.00016 0.00480 0.05126 0.05603 -0.24231 D27 0.01382 0.00027 -0.00079 0.00846 0.00766 0.02148 D28 3.12824 0.00110 0.00131 0.01415 0.01543 -3.13951 D29 -2.90291 -0.00038 0.00306 -0.03291 -0.02986 -2.93277 D30 -0.32699 -0.00079 0.00877 -0.04418 -0.03541 -0.36240 D31 0.26732 -0.00127 0.00084 -0.03889 -0.03804 0.22928 D32 2.84323 -0.00168 0.00656 -0.05016 -0.04359 2.79964 D33 -0.00944 0.00054 -0.00039 0.02180 0.02122 0.01179 D34 -3.13204 -0.00034 0.00051 -0.01046 -0.01002 3.14113 D35 3.12654 0.00090 -0.00388 0.03031 0.02603 -3.13061 D36 0.00394 0.00003 -0.00298 -0.00196 -0.00521 -0.00127 D37 -0.88486 -0.00019 -0.00006 -0.00405 -0.00422 -0.88907 D38 1.12705 -0.00035 -0.00051 -0.00337 -0.00397 1.12308 D39 -3.02661 0.00024 0.00017 0.00293 0.00304 -3.02357 D40 2.26237 -0.00056 0.00343 -0.01261 -0.00905 2.25333 D41 -2.00891 -0.00073 0.00298 -0.01193 -0.00880 -2.01771 D42 0.12062 -0.00013 0.00366 -0.00562 -0.00179 0.11883 D43 3.01965 -0.00090 -0.00068 -0.01798 -0.01799 3.00166 D44 0.21862 0.00072 0.00730 -0.07949 -0.07349 0.14513 D45 -0.13992 -0.00004 -0.00152 0.01277 0.01147 -0.12845 D46 -2.94095 0.00158 0.00646 -0.04874 -0.04403 -2.98498 D47 -0.01445 0.00057 0.00147 0.01193 0.01303 -0.00142 D48 -3.12650 0.00056 -0.00347 0.00703 0.00305 -3.12345 D49 3.10580 0.00026 0.00077 0.01539 0.01607 3.12186 D50 -0.00626 0.00025 -0.00417 0.01049 0.00609 -0.00017 D51 -3.02227 -0.00020 0.00456 -0.01293 -0.00817 -3.03044 D52 -0.23812 0.00177 -0.00349 0.06982 0.06522 -0.17290 D53 0.14029 0.00008 0.00524 -0.01654 -0.01133 0.12895 D54 2.92443 0.00205 -0.00281 0.06621 0.06206 2.98649 D55 3.13972 0.00023 0.00767 -0.02612 -0.01855 3.12116 D56 0.00467 0.00020 0.00488 -0.01281 -0.00802 -0.00336 D57 -0.03117 0.00014 0.01255 -0.02145 -0.00881 -0.03998 D58 3.11697 0.00010 0.00976 -0.00814 0.00172 3.11869 D59 -2.24860 0.00030 -0.00071 0.00804 0.00744 -2.24116 D60 2.01046 -0.00024 -0.00197 0.00631 0.00445 2.01491 D61 -0.12016 0.00013 -0.00014 0.00190 0.00186 -0.11829 D62 0.92403 0.00038 -0.00589 0.00305 -0.00292 0.92110 D63 -1.10009 -0.00016 -0.00715 0.00132 -0.00591 -1.10601 D64 3.05248 0.00022 -0.00532 -0.00309 -0.00851 3.04397 D65 3.07043 0.00023 -0.00357 0.00205 -0.00153 3.06890 D66 0.09043 0.00035 0.01491 0.02051 0.03542 0.12584 D67 -0.07752 0.00027 -0.00087 -0.01090 -0.01176 -0.08928 D68 -3.05753 0.00038 0.01762 0.00757 0.02519 -3.03234 D69 -0.63535 0.00018 0.00532 0.02457 0.02990 -0.60545 D70 -2.69902 0.00056 0.00128 0.01758 0.01892 -2.68010 D71 1.51603 0.00099 0.00330 0.02797 0.03130 1.54733 D72 1.45403 -0.00041 0.00602 0.01243 0.01847 1.47250 D73 -0.60964 -0.00003 0.00198 0.00544 0.00749 -0.60215 D74 -2.67777 0.00040 0.00399 0.01583 0.01987 -2.65790 D75 -2.81668 -0.00037 0.00563 0.01718 0.02279 -2.79389 D76 1.40284 0.00001 0.00159 0.01019 0.01181 1.41465 D77 -0.66530 0.00044 0.00360 0.02058 0.02420 -0.64110 D78 -1.76954 0.00007 0.00673 0.01896 0.02570 -1.74384 D79 0.39411 0.00085 0.00456 0.02531 0.02991 0.42401 D80 2.48994 -0.00054 0.00705 0.01306 0.02012 2.51006 D81 2.43734 0.00106 0.00785 0.02144 0.02931 2.46665 D82 -1.68220 0.00184 0.00568 0.02780 0.03352 -1.64868 D83 0.41363 0.00045 0.00817 0.01555 0.02373 0.43736 D84 0.37525 0.00013 0.00818 0.01862 0.02681 0.40206 D85 2.53890 0.00091 0.00601 0.02497 0.03101 2.56991 D86 -1.64846 -0.00048 0.00850 0.01272 0.02123 -1.62723 D87 -0.78093 -0.00080 -0.00048 -0.05908 -0.05954 -0.84047 D88 1.40066 -0.00058 -0.00178 -0.05188 -0.05362 1.34703 D89 -2.93721 -0.00082 -0.00237 -0.05019 -0.05261 -2.98982 D90 0.56712 0.00015 -0.00289 0.01346 0.01056 0.57769 D91 -1.52766 0.00024 -0.00100 0.00619 0.00518 -1.52249 D92 2.73685 0.00124 -0.00142 0.01044 0.00901 2.74586 D93 2.55994 0.00003 -0.00280 0.01843 0.01564 2.57558 D94 0.46515 0.00013 -0.00092 0.01116 0.01025 0.47541 D95 -1.55352 0.00112 -0.00134 0.01542 0.01409 -1.53942 D96 -1.52623 -0.00054 -0.00293 0.00076 -0.00215 -1.52838 D97 2.66217 -0.00044 -0.00104 -0.00651 -0.00754 2.65463 D98 0.64350 0.00056 -0.00146 -0.00225 -0.00371 0.63980 D99 -2.97956 0.00016 -0.00425 -0.01612 -0.02034 -2.99990 D100 -0.84097 0.00149 -0.00602 -0.01163 -0.01766 -0.85862 D101 1.26190 0.00010 -0.00466 -0.01042 -0.01510 1.24680 D102 1.31554 0.00035 -0.00552 -0.01895 -0.02444 1.29110 D103 -2.82906 0.00169 -0.00729 -0.01446 -0.02176 -2.85081 D104 -0.72618 0.00029 -0.00593 -0.01326 -0.01921 -0.74539 D105 -0.84756 0.00079 -0.00538 -0.00448 -0.00986 -0.85742 D106 1.29102 0.00213 -0.00715 0.00000 -0.00718 1.28385 D107 -2.88929 0.00073 -0.00579 0.00121 -0.00463 -2.89391 D108 2.24834 -0.00000 0.01333 0.06799 0.08131 2.32965 D109 -1.93683 -0.00012 0.01520 0.07492 0.09011 -1.84672 D110 0.10875 0.00004 0.01358 0.06015 0.07375 0.18251 D111 2.76591 -0.00006 -0.01453 -0.02398 -0.03849 2.72742 D112 0.64758 -0.00192 -0.01324 -0.02056 -0.03376 0.61381 D113 -1.45631 0.00028 -0.01481 -0.03080 -0.04564 -1.50195 D114 -1.46775 -0.00075 -0.01095 -0.01497 -0.02592 -1.49367 D115 2.69710 -0.00262 -0.00966 -0.01154 -0.02120 2.67590 D116 0.59321 -0.00041 -0.01123 -0.02178 -0.03307 0.56014 D117 0.66751 0.00095 -0.01194 -0.01737 -0.02927 0.63825 D118 -1.45082 -0.00092 -0.01065 -0.01394 -0.02454 -1.47536 D119 2.72847 0.00129 -0.01221 -0.02418 -0.03641 2.69206 D120 1.14881 0.00083 -0.00068 -0.01106 -0.01176 1.13705 D121 -1.00572 -0.00043 -0.00099 -0.02071 -0.02171 -1.02742 D122 -3.01990 0.00062 -0.00009 -0.01210 -0.01216 -3.03206 D123 2.07554 -0.00061 0.00807 -0.01640 -0.00834 2.06720 D124 -0.02006 -0.00046 0.00783 -0.01983 -0.01200 -0.03206 D125 -2.16989 0.00053 0.00864 -0.01141 -0.00276 -2.17265 D126 -2.10413 -0.00091 0.00683 -0.01258 -0.00575 -2.10988 D127 2.08345 -0.00076 0.00659 -0.01602 -0.00942 2.07404 D128 -0.06637 0.00022 0.00740 -0.00759 -0.00018 -0.06655 D129 -0.05650 0.00014 0.00800 -0.01552 -0.00752 -0.06402 D130 -2.15210 0.00029 0.00776 -0.01896 -0.01118 -2.16328 D131 1.98126 0.00128 0.00858 -0.01053 -0.00194 1.97932 D132 1.54638 0.00052 0.00355 -0.00887 -0.00532 1.54106 D133 -0.63697 -0.00027 0.00326 -0.01026 -0.00699 -0.64396 D134 -2.59792 -0.00032 0.00179 -0.00192 -0.00013 -2.59805 D135 0.96453 0.00034 -0.00695 -0.02820 -0.03517 0.92937 D136 3.06187 0.00052 -0.00364 -0.02401 -0.02770 3.03417 D137 -1.08900 0.00119 -0.00320 -0.02359 -0.02682 -1.11582 D138 -1.16973 -0.00077 -0.00748 -0.04805 -0.05555 -1.22528 D139 0.92761 -0.00059 -0.00418 -0.04386 -0.04809 0.87952 D140 3.05992 0.00008 -0.00374 -0.04344 -0.04721 3.01272 D141 3.05527 -0.00170 -0.01082 -0.04547 -0.05622 2.99905 D142 -1.13058 -0.00151 -0.00752 -0.04128 -0.04875 -1.17933 D143 1.00174 -0.00084 -0.00708 -0.04086 -0.04787 0.95387 D144 -2.07147 -0.00151 -0.01678 -0.05466 -0.07133 -2.14279 D145 -0.04769 -0.00091 -0.01631 -0.03154 -0.04783 -0.09552 D146 2.08866 0.00066 -0.01082 -0.03883 -0.04965 2.03901 D147 -2.74829 0.00003 0.00025 0.03257 0.03282 -2.71547 D148 1.41733 0.00007 0.00076 0.03236 0.03311 1.45044 D149 -0.71271 -0.00101 0.00314 0.03466 0.03781 -0.67490 D150 1.39579 -0.00042 0.00328 0.03814 0.04142 1.43721 D151 -0.72178 -0.00038 0.00378 0.03793 0.04171 -0.68007 D152 -2.85181 -0.00146 0.00617 0.04024 0.04641 -2.80541 D153 -0.63342 0.00056 0.00329 0.03736 0.04064 -0.59277 D154 -2.75099 0.00060 0.00379 0.03715 0.04093 -2.71005 D155 1.40217 -0.00048 0.00618 0.03945 0.04563 1.44779 D156 -1.31157 0.00054 0.01501 0.01789 0.03288 -1.27869 D157 0.72204 -0.00085 0.01138 0.00410 0.01545 0.73749 D158 2.86411 0.00027 0.01391 0.00891 0.02280 2.88691 D159 -2.97768 -0.00079 0.01572 0.01567 0.03145 -2.94623 D160 0.52708 -0.00082 0.01190 -0.04001 -0.02814 0.49894 D161 -0.82561 0.00028 0.01488 0.01223 0.02719 -0.79842 D162 2.67915 0.00024 0.01106 -0.04344 -0.03240 2.64675 D163 1.21701 -0.00032 0.01733 0.02950 0.04683 1.26384 D164 -1.56141 -0.00035 0.01351 -0.02617 -0.01276 -1.57417 D165 1.72289 -0.00007 0.01773 0.02692 0.04463 1.76752 D166 -0.34156 -0.00039 0.01673 0.03026 0.04705 -0.29451 D167 -2.50750 0.00022 0.01686 0.01570 0.03259 -2.47491 D168 3.13871 0.00084 0.03827 0.00546 0.04359 -3.10088 D169 0.36060 -0.00039 0.04608 -0.07127 -0.02506 0.33553 D170 -1.05088 0.00044 0.03874 0.00308 0.04169 -1.00919 D171 2.45420 -0.00080 0.04655 -0.07365 -0.02697 2.42723 D172 1.05779 0.00088 0.03683 0.00818 0.04489 1.10267 D173 -1.72032 -0.00035 0.04463 -0.06855 -0.02377 -1.74409 D174 1.60422 0.00061 -0.01165 0.00135 -0.01028 1.59394 D175 -0.40777 -0.00003 -0.01151 0.00136 -0.01021 -0.41798 D176 -2.61898 0.00034 -0.01105 0.00008 -0.01095 -2.62994 D177 2.60508 -0.00107 -0.01271 -0.02358 -0.03628 2.56880 D178 0.55633 -0.00026 -0.01195 -0.02514 -0.03709 0.51923 D179 -1.60171 -0.00068 -0.01485 -0.01607 -0.03093 -1.63265 D180 -2.11064 0.00198 0.01572 -0.04433 -0.02862 -2.13925 D181 -0.03652 0.00146 0.01510 -0.05118 -0.03608 -0.07260 D182 2.09278 0.00411 0.01357 -0.04978 -0.03621 2.05657 D183 2.74885 0.00001 0.00353 0.01216 0.01569 2.76454 D184 0.50835 0.00052 0.00392 0.00995 0.01387 0.52222 D185 -1.68720 -0.00076 0.00366 0.00808 0.01175 -1.67545 D186 -1.52613 -0.00027 0.00133 -0.00465 -0.00332 -1.52945 D187 0.70534 -0.00070 0.00073 -0.00240 -0.00167 0.70367 D188 2.90062 0.00065 0.00142 -0.00312 -0.00170 2.89893 D189 1.60171 -0.00096 0.02385 0.07510 0.09926 1.70098 D190 -0.62315 -0.00528 0.02203 0.05293 0.07462 -0.54853 D191 -2.48783 -0.00248 0.01877 0.06814 0.08693 -2.40090 D192 -0.13054 -0.00045 0.00694 0.02871 0.03565 -0.09489 D193 -2.42169 0.00158 0.00638 0.03226 0.03864 -2.38305 D194 2.00027 -0.00150 0.00854 0.03769 0.04624 2.04651 D195 -2.84982 -0.00150 0.00578 -0.01903 -0.01325 -2.86307 D196 -0.98195 -0.00139 0.00598 -0.01968 -0.01370 -0.99565 D197 1.23037 -0.00146 0.00620 -0.02062 -0.01442 1.21595 D198 1.68975 0.00374 0.00642 0.09590 0.10243 1.79217 D199 -0.54845 -0.00260 0.00742 0.05676 0.06434 -0.48411 D200 -2.74910 0.00202 0.00952 0.08571 0.09496 -2.65413 D201 2.91943 0.00043 -0.00770 -0.06465 -0.07235 2.84708 D202 0.64765 0.00228 -0.00822 -0.06344 -0.07165 0.57601 D203 -1.56982 -0.00078 -0.00911 -0.07079 -0.07990 -1.64972 D204 -2.63141 0.00336 -0.00226 0.01609 0.01382 -2.61759 D205 -0.43306 0.00282 -0.00654 0.02345 0.01684 -0.41623 D206 1.75793 -0.00327 -0.00487 -0.01102 -0.01581 1.74212 D207 -2.99661 0.00217 -0.00573 0.03803 0.03232 -2.96429 D208 -0.80963 0.00152 -0.00556 0.03883 0.03328 -0.77636 D209 1.47473 0.00417 -0.00572 0.03697 0.03123 1.50596 Item Value Threshold Converged? Maximum Force 0.014261 0.002500 NO RMS Force 0.001974 0.001667 NO Maximum Displacement 0.540611 0.010000 NO RMS Displacement 0.096092 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.028077 -4.482356 -3.828608 2 1 0 -1.956055 -0.613575 1.322550 3 1 0 7.486222 -0.146384 3.550266 4 1 0 5.170240 0.083939 2.867038 5 1 0 5.984156 -1.299139 -1.008340 6 1 0 9.113349 -0.357243 1.597689 7 1 0 8.646684 -1.984229 2.058800 8 1 0 -5.746422 1.534805 0.582237 9 1 0 2.772109 0.762190 2.824322 10 1 0 -4.166650 -0.161623 1.212443 11 1 0 3.313948 -1.501731 2.292024 12 1 0 -4.774143 1.880396 -2.016273 13 1 0 1.942695 1.059756 -0.107225 14 1 0 -4.414807 -1.481915 -1.534364 15 1 0 3.912751 -0.823917 -0.462380 16 1 0 -4.110998 3.415816 -0.210580 17 1 0 -3.153362 2.148173 0.590903 18 1 0 3.286907 3.206343 1.560105 19 1 0 1.519696 2.974278 1.669306 20 1 0 1.827861 -4.536035 -1.614811 21 1 0 1.731528 -3.392779 -0.317152 22 1 0 10.437945 -2.212653 -1.348553 23 1 0 10.237961 -1.771915 0.316809 24 1 0 -7.283460 0.289116 -0.472671 25 1 0 0.337836 0.647598 1.523541 26 1 0 1.126779 -1.592622 1.028910 27 6 0 -1.696434 -3.974740 -2.925885 28 6 0 -1.766858 -1.342179 0.548878 29 6 0 -0.830095 -2.799082 -0.705426 30 6 0 -2.070597 -2.548308 -1.288729 31 6 0 0.011129 -3.708557 -1.386314 32 6 0 7.192176 -0.467903 2.556129 33 6 0 5.909955 -0.338538 2.199666 34 6 0 6.356633 -1.107477 -0.007214 35 6 0 7.670329 -1.270698 0.254980 36 6 0 8.516582 -1.713603 -0.883962 37 6 0 8.247648 -1.040598 1.641233 38 6 0 -5.449456 0.855584 -0.229898 39 6 0 2.251024 0.401931 1.923831 40 6 0 -4.756602 -0.411688 0.324525 41 6 0 2.928724 -0.907904 1.453736 42 6 0 -4.335432 1.466735 -1.104687 43 6 0 2.578758 1.338962 0.747057 44 6 0 -3.853372 -0.856681 -0.835469 45 6 0 4.080559 -0.389309 0.530662 46 6 0 -3.507814 2.517924 -0.376376 47 6 0 2.404442 2.816217 1.048362 48 7 0 -2.566659 -3.103387 -2.395932 49 7 0 -0.467578 -4.295769 -2.503030 50 7 0 -0.670286 -2.039745 0.447981 51 7 0 -2.684190 -1.603346 -0.465539 52 7 0 5.421274 -0.723810 0.933206 53 7 0 1.255001 -4.027969 -0.955343 54 7 0 9.852618 -1.851312 -0.610232 55 8 0 -7.244002 -2.789880 2.068086 56 8 0 -5.995527 -0.813971 3.022524 57 8 0 -0.779191 1.186976 -2.206855 58 8 0 1.459461 5.382921 -1.653971 59 8 0 8.077044 -1.931733 -2.013787 60 8 0 -7.922874 -0.391380 1.282684 61 8 0 -0.725478 1.650745 0.370206 62 8 0 0.199187 4.989592 0.617261 63 8 0 -3.471634 0.369553 -1.484569 64 8 0 3.938297 1.037865 0.461052 65 8 0 -6.542159 0.541501 -1.060335 66 8 0 0.884542 0.248260 2.230322 67 8 0 2.041673 -1.675894 0.666181 68 8 0 -5.642846 -1.487201 0.644694 69 8 0 -2.385148 2.925457 -1.177588 70 8 0 2.286499 3.582322 -0.190147 71 8 0 0.060040 3.354982 -1.426146 72 15 0 -6.819349 -1.282648 1.721659 73 15 0 -0.950921 2.200561 -0.992517 74 15 0 0.953553 4.396070 -0.502937 75 1 0 -8.009509 -3.071155 1.538408 76 1 0 -6.579422 -0.440957 3.705101 77 1 0 -1.659562 0.837358 -2.486080 78 1 0 1.112413 6.276621 -1.491748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854986 0.0296978 0.0254474 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7644.9549257331 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64662544 A.U. after 12 cycles Convg = 0.5101D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018034962 RMS 0.002266362 Step number 75 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.74D-01 RLast= 5.04D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -0.20909 0.00258 0.00292 0.00328 0.00456 Eigenvalues --- 0.00595 0.00709 0.00763 0.00804 0.01057 Eigenvalues --- 0.01172 0.01320 0.01359 0.01516 0.01785 Eigenvalues --- 0.01854 0.01887 0.01985 0.02078 0.02156 Eigenvalues --- 0.02232 0.02256 0.02298 0.02353 0.02434 Eigenvalues --- 0.02464 0.02511 0.02584 0.02625 0.02676 Eigenvalues --- 0.02737 0.02890 0.02951 0.03085 0.03187 Eigenvalues --- 0.03240 0.03387 0.03593 0.03686 0.03824 Eigenvalues --- 0.03983 0.04110 0.04260 0.04363 0.04495 Eigenvalues --- 0.04827 0.04898 0.05044 0.05071 0.05159 Eigenvalues --- 0.05171 0.05263 0.05325 0.05462 0.05493 Eigenvalues --- 0.05662 0.05737 0.05770 0.05801 0.05890 Eigenvalues --- 0.06049 0.06131 0.06155 0.06364 0.06613 Eigenvalues --- 0.06653 0.07042 0.07133 0.07156 0.07712 Eigenvalues --- 0.07972 0.08320 0.08505 0.08704 0.08855 Eigenvalues --- 0.09998 0.10178 0.10873 0.11120 0.11491 Eigenvalues --- 0.11960 0.12046 0.12762 0.13719 0.14166 Eigenvalues --- 0.14360 0.14567 0.14627 0.14833 0.15310 Eigenvalues --- 0.15394 0.15449 0.15716 0.15913 0.15957 Eigenvalues --- 0.15963 0.15988 0.16000 0.16002 0.16016 Eigenvalues --- 0.16044 0.16054 0.16138 0.16358 0.16432 Eigenvalues --- 0.16831 0.16976 0.17287 0.17566 0.18387 Eigenvalues --- 0.18901 0.19418 0.19834 0.20208 0.20418 Eigenvalues --- 0.20652 0.21020 0.21316 0.21470 0.21820 Eigenvalues --- 0.21916 0.22096 0.22866 0.23057 0.23285 Eigenvalues --- 0.23457 0.23675 0.23768 0.24380 0.24914 Eigenvalues --- 0.24957 0.24982 0.25137 0.25223 0.25291 Eigenvalues --- 0.25621 0.25943 0.26288 0.26525 0.26957 Eigenvalues --- 0.27467 0.27943 0.28116 0.28698 0.28951 Eigenvalues --- 0.30101 0.32022 0.33852 0.33918 0.34007 Eigenvalues --- 0.34088 0.34129 0.34171 0.34247 0.34283 Eigenvalues --- 0.34335 0.34347 0.34365 0.34470 0.34508 Eigenvalues --- 0.34632 0.34663 0.34865 0.36314 0.37067 Eigenvalues --- 0.37146 0.38586 0.39232 0.39519 0.39964 Eigenvalues --- 0.40854 0.41679 0.42045 0.43001 0.43366 Eigenvalues --- 0.44045 0.44399 0.44886 0.48239 0.48430 Eigenvalues --- 0.48607 0.49202 0.49651 0.50087 0.50743 Eigenvalues --- 0.50817 0.51062 0.51369 0.51834 0.52810 Eigenvalues --- 0.53035 0.53412 0.53495 0.55426 0.55663 Eigenvalues --- 0.56015 0.56499 0.56769 0.57715 0.59283 Eigenvalues --- 0.60848 0.60956 0.61165 0.61639 0.62467 Eigenvalues --- 0.63163 0.65874 0.71611 0.72484 0.76684 Eigenvalues --- 0.76829 0.77341 0.81657 0.84070 0.91579 Eigenvalues --- 0.92867 0.94588 0.95944 0.97623 0.99241 Eigenvalues --- 0.99565 1.00104 1.00465 1.00804 1.02121 Eigenvalues --- 1.97451 5.51710 17.628061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.209088 Eigenvector: 1 R1 -0.00537 R2 -0.00029 R3 -0.00743 R4 -0.00746 R5 -0.00282 R6 0.00282 R7 -0.00114 R8 0.00731 R9 -0.01297 R10 0.00127 R11 0.00772 R12 -0.00100 R13 0.00451 R14 0.00223 R15 -0.00178 R16 0.00222 R17 -0.00014 R18 -0.00179 R19 0.00165 R20 -0.00357 R21 -0.00659 R22 -0.00728 R23 -0.00747 R24 0.00170 R25 -0.00663 R26 -0.01796 R27 0.00011 R28 0.00391 R29 0.00235 R30 0.00164 R31 0.00010 R32 -0.00783 R33 -0.00945 R34 0.00351 R35 -0.01124 R36 0.00003 R37 0.00414 R38 0.00298 R39 0.00254 R40 -0.00989 R41 -0.00359 R42 -0.00846 R43 -0.00775 R44 0.00232 R45 -0.00518 R46 0.00327 R47 0.00956 R48 -0.01080 R49 -0.00575 R50 -0.01889 R51 0.00464 R52 -0.04615 R53 0.01718 R54 -0.00793 R55 0.00451 R56 0.01453 R57 -0.02510 R58 0.00081 R59 -0.02765 R60 -0.01276 R61 0.00252 R62 -0.00245 R63 -0.02569 R64 0.01468 R65 -0.02233 R66 0.01521 R67 -0.00373 R68 -0.00401 R69 -0.00649 R70 -0.00849 R71 0.00794 R72 -0.00874 R73 -0.00388 R74 -0.00859 R75 -0.00219 R76 -0.00951 R77 -0.00316 R78 0.01130 R79 -0.00437 R80 -0.00941 R81 0.02203 R82 0.02092 A1 -0.00077 A2 -0.00122 A3 0.00141 A4 -0.00560 A5 0.01170 A6 -0.00748 A7 0.00773 A8 0.00506 A9 -0.01432 A10 -0.00810 A11 -0.00524 A12 0.01325 A13 -0.00019 A14 -0.01412 A15 0.01461 A16 0.00413 A17 0.00220 A18 -0.00633 A19 0.00020 A20 0.00587 A21 -0.00617 A22 0.01656 A23 -0.01237 A24 -0.00459 A25 0.00689 A26 -0.00540 A27 -0.00165 A28 0.00622 A29 -0.00450 A30 -0.00185 A31 0.00193 A32 -0.00382 A33 -0.00238 A34 0.00005 A35 -0.00294 A36 0.00680 A37 -0.00537 A38 -0.01099 A39 0.00613 A40 0.00079 A41 0.02301 A42 -0.01464 A43 0.01386 A44 0.01714 A45 -0.04916 A46 -0.01764 A47 0.00394 A48 0.03577 A49 0.02676 A50 0.02034 A51 0.00420 A52 -0.01921 A53 -0.03553 A54 0.00357 A55 -0.00042 A56 -0.01399 A57 0.00438 A58 -0.01798 A59 0.02511 A60 0.00182 A61 -0.00059 A62 0.01507 A63 -0.01128 A64 -0.00077 A65 0.00264 A66 -0.00637 A67 -0.02729 A68 -0.00847 A69 0.00087 A70 0.00207 A71 0.01408 A72 0.01916 A73 -0.01723 A74 -0.00731 A75 0.03192 A76 0.05709 A77 0.00405 A78 -0.06839 A79 -0.02213 A80 -0.01897 A81 0.01387 A82 0.00370 A83 0.02278 A84 0.00154 A85 0.00008 A86 0.00242 A87 0.04816 A88 -0.00681 A89 -0.01899 A90 -0.02212 A91 0.00259 A92 0.01161 A93 -0.05021 A94 -0.04770 A95 0.01703 A96 0.06726 A97 0.00148 A98 -0.00366 A99 0.00083 A100 0.00764 A101 -0.02287 A102 0.01090 A103 0.01467 A104 0.00542 A105 -0.01490 A106 -0.01056 A107 -0.00013 A108 -0.02001 A109 0.00353 A110 0.00363 A111 0.00362 A112 0.00629 A113 0.00577 A114 0.00381 A115 -0.00920 A116 -0.00725 A117 -0.03920 A118 0.01655 A119 -0.02192 A120 0.06059 A121 -0.00255 A122 -0.08682 A123 0.06123 A124 0.05082 A125 0.01904 A126 -0.00604 A127 -0.01570 A128 -0.01222 A129 0.00651 A130 0.00994 A131 -0.02035 A132 0.02150 A133 0.01415 A134 -0.01240 A135 0.04184 A136 -0.04492 A137 0.00270 A138 -0.04989 A139 -0.02407 A140 0.00116 A141 -0.03833 A142 0.11504 D1 0.02225 D2 -0.03350 D3 -0.02600 D4 0.02965 D5 0.02644 D6 -0.04411 D7 -0.04885 D8 -0.03377 D9 0.02025 D10 0.03533 D11 0.01747 D12 0.00520 D13 -0.02781 D14 -0.04008 D15 -0.02212 D16 -0.03980 D17 0.03533 D18 0.01764 D19 0.05180 D20 -0.00311 D21 0.00838 D22 0.02337 D23 0.01299 D24 -0.00753 D25 0.00056 D26 -0.01996 D27 0.00164 D28 0.01828 D29 0.05068 D30 -0.00635 D31 0.03296 D32 -0.02407 D33 0.00098 D34 -0.01043 D35 0.00805 D36 -0.00336 D37 0.01304 D38 0.01319 D39 0.01408 D40 0.00595 D41 0.00610 D42 0.00699 D43 -0.01320 D44 -0.03067 D45 -0.00248 D46 -0.01996 D47 0.02056 D48 0.02961 D49 -0.00661 D50 0.00245 D51 -0.02308 D52 -0.00219 D53 0.00305 D54 0.02394 D55 -0.00500 D56 0.00391 D57 -0.01410 D58 -0.00519 D59 -0.00477 D60 -0.00390 D61 -0.00659 D62 0.00471 D63 0.00558 D64 0.00289 D65 0.03212 D66 -0.03142 D67 0.02344 D68 -0.04011 D69 0.01738 D70 -0.00841 D71 0.01778 D72 0.00258 D73 -0.02321 D74 0.00298 D75 -0.00418 D76 -0.02997 D77 -0.00377 D78 0.00138 D79 0.02003 D80 0.01348 D81 0.01222 D82 0.03087 D83 0.02432 D84 -0.00814 D85 0.01051 D86 0.00396 D87 -0.04683 D88 -0.03155 D89 -0.02703 D90 0.01355 D91 0.04137 D92 0.03792 D93 0.02969 D94 0.05750 D95 0.05405 D96 0.06359 D97 0.09140 D98 0.08795 D99 -0.05445 D100 -0.08469 D101 -0.05061 D102 -0.06806 D103 -0.09830 D104 -0.06422 D105 -0.08008 D106 -0.11032 D107 -0.07624 D108 -0.19553 D109 -0.21001 D110 -0.20450 D111 -0.04184 D112 -0.05987 D113 -0.01058 D114 -0.01165 D115 -0.02967 D116 0.01961 D117 -0.06158 D118 -0.07960 D119 -0.03031 D120 -0.01283 D121 -0.02566 D122 0.01649 D123 -0.05270 D124 -0.01406 D125 -0.03629 D126 -0.07098 D127 -0.03235 D128 -0.05458 D129 -0.05046 D130 -0.01183 D131 -0.03406 D132 0.05778 D133 0.03686 D134 0.04439 D135 0.09192 D136 0.08922 D137 0.04468 D138 0.08172 D139 0.07901 D140 0.03448 D141 0.08315 D142 0.08044 D143 0.03591 D144 -0.00396 D145 -0.00887 D146 -0.01181 D147 0.11668 D148 0.13723 D149 0.10288 D150 0.15734 D151 0.17789 D152 0.14354 D153 0.12461 D154 0.14516 D155 0.11081 D156 0.03706 D157 0.01333 D158 0.03450 D159 -0.10460 D160 -0.08523 D161 -0.09434 D162 -0.07496 D163 -0.10149 D164 -0.08211 D165 -0.01220 D166 -0.00971 D167 -0.04221 D168 0.08565 D169 0.06263 D170 0.04517 D171 0.02215 D172 0.07923 D173 0.05621 D174 0.02212 D175 0.02900 D176 0.00821 D177 -0.08860 D178 -0.10557 D179 -0.06905 D180 -0.10392 D181 -0.12043 D182 -0.12447 D183 0.00712 D184 0.01195 D185 0.01489 D186 -0.00713 D187 -0.00797 D188 0.00214 D189 0.03202 D190 0.04616 D191 0.08344 D192 -0.10675 D193 -0.06738 D194 -0.17023 D195 0.11221 D196 0.12991 D197 0.12534 D198 0.05970 D199 0.07860 D200 0.06472 D201 0.18070 D202 0.22056 D203 0.16965 D204 0.08096 D205 0.08969 D206 0.06653 D207 -0.04004 D208 -0.07185 D209 -0.00630 Cosine: 0.929 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72054 0.27946 Cosine: 0.929 > 0.500 Length: 1.076 GDIIS step was calculated using 2 of the last 75 vectors. Iteration 1 RMS(Cart)= 0.08096893 RMS(Int)= 0.00178349 Iteration 2 RMS(Cart)= 0.00441071 RMS(Int)= 0.00011898 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00011888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011888 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05500 0.00040 0.00021 -0.00002 0.00019 2.05519 R2 2.03988 0.00012 0.00000 0.00029 0.00029 2.04017 R3 2.05116 0.00039 0.00034 -0.00036 -0.00003 2.05113 R4 2.04497 0.00118 0.00043 0.00112 0.00155 2.04652 R5 2.05079 -0.00036 0.00029 -0.00214 -0.00185 2.04894 R6 2.08582 0.00009 -0.00055 0.00178 0.00124 2.08706 R7 2.09072 -0.00007 0.00047 -0.00132 -0.00085 2.08986 R8 2.07792 0.00000 -0.00053 0.00003 -0.00050 2.07742 R9 2.08059 -0.00067 0.00002 -0.00077 -0.00076 2.07983 R10 2.06921 -0.00027 0.00033 0.00010 0.00043 2.06963 R11 2.07333 0.00056 0.00086 -0.00150 -0.00063 2.07269 R12 2.06540 0.00038 0.00035 0.00012 0.00046 2.06587 R13 2.08070 -0.00052 0.00042 -0.00221 -0.00180 2.07890 R14 2.06541 0.00022 -0.00026 0.00068 0.00042 2.06583 R15 2.07283 -0.00098 -0.00020 -0.00146 -0.00166 2.07117 R16 2.06796 -0.00031 0.00145 -0.00210 -0.00065 2.06731 R17 2.06835 0.00008 -0.00056 0.00193 0.00136 2.06971 R18 2.06389 0.00007 0.00001 0.00010 0.00011 2.06400 R19 2.06433 0.00023 -0.00065 0.00122 0.00057 2.06490 R20 1.90965 0.00075 0.00011 0.00084 0.00095 1.91060 R21 1.92514 0.00048 -0.00016 0.00039 0.00023 1.92537 R22 1.90693 0.00025 -0.00005 -0.00049 -0.00055 1.90638 R23 1.90310 0.00006 -0.00058 -0.00003 -0.00061 1.90249 R24 1.85017 -0.00015 0.00021 0.00041 0.00063 1.85079 R25 1.84952 -0.00001 0.00017 0.00164 0.00181 1.85133 R26 1.86647 -0.00109 -0.00070 -0.00225 -0.00295 1.86352 R27 2.53350 -0.00006 0.00040 -0.00005 0.00036 2.53386 R28 2.52966 0.00006 -0.00059 0.00040 -0.00017 2.52949 R29 2.46336 -0.00023 -0.00140 0.00091 -0.00047 2.46289 R30 2.63123 -0.00368 0.00141 -0.00069 0.00073 2.63197 R31 2.63342 -0.00091 0.00048 -0.00032 0.00013 2.63355 R32 2.67142 0.00051 -0.00029 0.00069 0.00039 2.67181 R33 2.62698 -0.00129 0.00149 -0.00228 -0.00079 2.62619 R34 2.52127 0.00080 0.00020 -0.00035 -0.00016 2.52112 R35 2.63689 -0.00142 0.00031 -0.00034 -0.00003 2.63686 R36 2.55010 0.00035 -0.00035 0.00057 0.00023 2.55033 R37 2.55985 -0.00214 0.00099 -0.00097 0.00002 2.55987 R38 2.52679 -0.00002 -0.00080 0.00096 0.00014 2.52693 R39 2.85282 0.00065 -0.00125 0.00232 0.00104 2.85386 R40 2.66657 -0.00459 0.00214 -0.00783 -0.00568 2.66089 R41 2.55021 0.00021 -0.00122 0.00242 0.00122 2.55142 R42 2.60925 0.00027 0.00313 -0.00454 -0.00140 2.60785 R43 2.80896 -0.00010 0.00016 -0.00029 -0.00012 2.80884 R44 2.87085 0.00026 0.00019 0.00021 0.00040 2.87126 R45 2.59029 0.00309 -0.00241 0.00202 -0.00038 2.58991 R46 2.32773 -0.00069 0.00048 -0.00032 0.00016 2.32788 R47 2.92353 -0.00028 -0.00583 0.01037 0.00456 2.92809 R48 2.91521 -0.00284 0.00342 -0.00947 -0.00600 2.90921 R49 2.66061 -0.00153 0.00274 -0.00247 0.00027 2.66087 R50 2.92507 0.00300 -0.00062 0.00460 0.00397 2.92904 R51 2.90934 -0.00097 -0.00205 0.00327 0.00121 2.91055 R52 2.66232 -0.00166 0.00105 -0.00226 -0.00121 2.66111 R53 2.90270 -0.00189 0.00040 -0.00333 -0.00294 2.89976 R54 2.70215 0.00203 0.00018 0.00056 0.00075 2.70290 R55 2.95652 -0.00266 0.00134 -0.00750 -0.00616 2.95036 R56 2.67041 -0.00206 -0.00024 0.00129 0.00105 2.67146 R57 2.87858 0.00257 -0.00349 0.00615 0.00266 2.88124 R58 2.73473 0.00072 0.00177 0.00014 0.00189 2.73662 R59 2.86806 -0.00121 0.00026 -0.00145 -0.00119 2.86687 R60 2.68634 0.00132 -0.00182 0.00253 0.00073 2.68707 R61 2.71315 -0.00194 -0.00046 -0.00371 -0.00416 2.70899 R62 2.71931 0.00155 -0.00032 0.00395 0.00359 2.72289 R63 2.71979 -0.00167 -0.00246 -0.00313 -0.00558 2.71421 R64 2.71352 0.00203 -0.00046 0.00485 0.00440 2.71792 R65 2.71779 -0.00004 -0.00243 -0.00333 -0.00575 2.71204 R66 2.76103 -0.00128 0.00150 -0.00373 -0.00223 2.75880 R67 3.03069 -0.00141 0.00134 -0.00303 -0.00169 3.02900 R68 1.83768 0.00006 0.00068 -0.00135 -0.00067 1.83701 R69 3.04157 -0.00114 0.00050 -0.00339 -0.00289 3.03869 R70 1.83798 -0.00014 0.00019 -0.00077 -0.00058 1.83740 R71 3.00666 0.00194 0.00086 -0.00088 -0.00001 3.00665 R72 1.86620 -0.00704 -0.00109 0.00359 0.00250 1.86869 R73 3.02043 0.00184 -0.00146 -0.00126 -0.00273 3.01770 R74 1.83747 -0.00068 -0.00006 -0.00099 -0.00104 1.83642 R75 2.80599 0.00204 -0.00022 0.00144 0.00122 2.80721 R76 2.80937 0.00078 0.00121 0.00022 0.00143 2.81080 R77 2.78770 0.00014 -0.00051 0.00022 -0.00028 2.78742 R78 3.03879 -0.00302 0.00134 -0.00296 -0.00162 3.03717 R79 3.05688 -0.00239 0.00202 0.00033 0.00236 3.05924 R80 3.00981 0.00131 0.00212 -0.00321 -0.00109 3.00872 R81 3.01337 0.00788 -0.00659 0.00511 -0.00148 3.01189 R82 3.12494 0.00052 0.00287 -0.00334 -0.00047 3.12447 A1 2.01924 0.00020 -0.00018 0.00100 0.00083 2.02007 A2 2.01555 -0.00020 0.00064 -0.00144 -0.00080 2.01475 A3 2.24832 -0.00001 -0.00044 0.00039 -0.00004 2.24828 A4 2.17015 0.00026 0.00043 0.00110 0.00152 2.17168 A5 2.13329 0.00010 -0.00107 -0.00199 -0.00306 2.13023 A6 1.97953 -0.00035 0.00046 0.00129 0.00173 1.98126 A7 2.03073 -0.00039 -0.00050 -0.00048 -0.00095 2.02977 A8 1.92979 -0.00017 -0.00087 0.00293 0.00206 1.93185 A9 2.32217 0.00056 0.00150 -0.00281 -0.00124 2.32093 A10 2.21863 0.00030 0.00017 0.00026 0.00043 2.21907 A11 1.84042 -0.00064 0.00070 -0.00160 -0.00095 1.83947 A12 2.22411 0.00033 -0.00090 0.00135 0.00049 2.22460 A13 2.05719 0.00042 0.00041 0.00081 0.00121 2.05839 A14 2.14705 -0.00033 0.00027 0.00009 0.00035 2.14740 A15 2.07878 -0.00008 -0.00073 -0.00072 -0.00145 2.07733 A16 2.06609 -0.00022 0.00027 -0.00137 -0.00108 2.06501 A17 2.06921 -0.00025 0.00156 -0.00303 -0.00144 2.06777 A18 2.14788 0.00047 -0.00183 0.00441 0.00251 2.15039 A19 2.12805 0.00085 -0.00423 0.00850 0.00430 2.13235 A20 2.00795 0.00007 0.00091 -0.00201 -0.00105 2.00690 A21 2.14712 -0.00093 0.00330 -0.00658 -0.00325 2.14387 A22 2.08516 -0.00036 -0.00248 0.00159 -0.00089 2.08427 A23 2.03183 0.00028 0.00295 -0.00152 0.00144 2.03326 A24 2.16606 0.00007 -0.00048 0.00004 -0.00046 2.16560 A25 2.02793 -0.00075 0.00059 -0.00335 -0.00273 2.02520 A26 2.12810 -0.00157 0.00143 -0.00285 -0.00146 2.12664 A27 2.12698 0.00233 -0.00208 0.00626 0.00420 2.13118 A28 2.01732 0.00116 0.00188 -0.00037 0.00135 2.01867 A29 2.15606 -0.00027 -0.00117 0.00144 0.00011 2.15617 A30 2.10968 -0.00088 -0.00068 -0.00061 -0.00145 2.10823 A31 1.83388 0.00002 -0.00034 -0.00018 -0.00053 1.83334 A32 1.91495 -0.00021 0.00039 -0.00338 -0.00299 1.91196 A33 1.93459 0.00003 0.00121 -0.00130 -0.00005 1.93454 A34 1.92516 -0.00059 0.00022 -0.00049 -0.00024 1.92492 A35 1.93080 0.00053 -0.00188 0.00477 0.00290 1.93370 A36 1.92279 0.00021 0.00038 0.00048 0.00079 1.92358 A37 1.94148 0.00019 -0.00042 0.00050 0.00016 1.94164 A38 1.94888 -0.00038 0.00268 -0.00467 -0.00195 1.94693 A39 1.94317 0.00020 -0.00102 0.00192 0.00086 1.94403 A40 1.77657 0.00115 0.00047 -0.00021 0.00011 1.77668 A41 1.95651 -0.00092 -0.00041 0.00251 0.00210 1.95861 A42 1.89059 -0.00019 -0.00111 -0.00039 -0.00146 1.88913 A43 1.89449 -0.00148 -0.00100 0.00462 0.00364 1.89813 A44 1.90208 0.00044 -0.00136 -0.00497 -0.00636 1.89572 A45 1.89317 -0.00014 -0.00294 0.00696 0.00400 1.89717 A46 1.76165 -0.00034 0.00103 0.00213 0.00315 1.76480 A47 1.98060 0.00275 0.00137 -0.00646 -0.00507 1.97553 A48 2.02545 -0.00133 0.00289 -0.00242 0.00051 2.02596 A49 1.92285 0.00086 -0.00271 0.00421 0.00152 1.92437 A50 1.94091 0.00060 -0.00208 -0.00176 -0.00379 1.93712 A51 1.90089 -0.00022 0.00178 -0.00161 0.00010 1.90100 A52 1.80289 -0.00104 0.00115 -0.00614 -0.00521 1.79768 A53 2.00291 -0.00002 -0.00084 0.00846 0.00770 2.01061 A54 1.89193 -0.00019 0.00259 -0.00362 -0.00093 1.89100 A55 1.96025 -0.00078 -0.00066 -0.00165 -0.00232 1.95794 A56 1.95164 -0.00057 -0.00182 -0.00208 -0.00387 1.94777 A57 1.93058 0.00070 0.00093 -0.00146 -0.00053 1.93005 A58 1.79366 0.00169 0.00164 0.00402 0.00564 1.79930 A59 1.93298 0.00167 -0.00040 0.00212 0.00174 1.93472 A60 1.88964 -0.00276 0.00033 -0.00055 -0.00026 1.88939 A61 1.91031 -0.00069 -0.00564 0.00617 0.00054 1.91085 A62 1.93444 -0.00226 0.00248 -0.00739 -0.00493 1.92951 A63 1.88346 -0.00003 0.00183 -0.00118 0.00075 1.88421 A64 1.97644 0.00128 -0.00023 0.00778 0.00764 1.98408 A65 1.85411 0.00042 -0.00179 0.00435 0.00241 1.85652 A66 1.90118 0.00137 0.00329 -0.00976 -0.00645 1.89473 A67 1.89203 -0.00052 0.00404 -0.00210 0.00194 1.89397 A68 1.91187 0.00107 -0.00177 0.00098 -0.00079 1.91108 A69 1.92056 0.00092 -0.00072 0.00665 0.00596 1.92652 A70 2.00008 0.00175 -0.00216 0.00007 -0.00209 1.99799 A71 1.80129 -0.00049 0.00103 -0.00177 -0.00077 1.80052 A72 1.93473 -0.00277 -0.00018 -0.00357 -0.00377 1.93096 A73 1.92470 0.00053 0.00099 0.00091 0.00188 1.92658 A74 1.86040 0.00029 0.00130 0.00813 0.00937 1.86977 A75 1.91272 -0.00066 0.00293 -0.00141 0.00158 1.91431 A76 2.02076 -0.00269 -0.00162 0.00320 0.00165 2.02241 A77 1.82324 0.00101 -0.00344 -0.00425 -0.00796 1.81527 A78 1.92129 0.00156 0.00005 -0.00719 -0.00701 1.91428 A79 1.86521 0.00077 0.00158 0.00364 0.00522 1.87043 A80 1.87930 -0.00091 -0.00133 -0.00219 -0.00352 1.87579 A81 1.91214 0.00085 -0.00090 0.00764 0.00674 1.91888 A82 2.03059 0.00009 -0.00078 0.00021 -0.00058 2.03000 A83 1.85992 -0.00153 -0.00261 -0.00138 -0.00401 1.85591 A84 1.91436 0.00082 0.00395 -0.00694 -0.00299 1.91137 A85 1.89841 -0.00066 -0.00138 0.00321 0.00180 1.90021 A86 1.91684 -0.00171 -0.00273 0.00426 0.00151 1.91836 A87 1.85685 0.00007 0.00356 -0.00466 -0.00110 1.85575 A88 1.94482 0.00510 0.00228 0.00422 0.00650 1.95131 A89 1.91268 0.00195 -0.00109 -0.00033 -0.00141 1.91127 A90 1.93189 -0.00494 -0.00062 -0.00694 -0.00755 1.92434 A91 1.91387 0.00011 0.00143 -0.00317 -0.00173 1.91213 A92 1.92613 -0.00537 -0.00172 -0.00258 -0.00429 1.92184 A93 1.84950 0.00016 -0.00049 0.00265 0.00216 1.85166 A94 1.92485 0.00454 -0.00088 0.00558 0.00471 1.92956 A95 1.91834 -0.00101 0.00129 -0.00399 -0.00271 1.91563 A96 1.92981 0.00134 0.00042 0.00125 0.00167 1.93148 A97 1.93596 -0.00001 0.00008 0.00023 0.00030 1.93626 A98 2.07453 -0.00031 0.00046 -0.00108 -0.00061 2.07391 A99 1.83363 -0.00003 0.00040 -0.00249 -0.00212 1.83151 A100 1.84119 0.00118 -0.00074 -0.00020 -0.00097 1.84022 A101 2.24807 -0.00057 -0.00199 -0.00601 -0.00794 2.24014 A102 2.16310 -0.00046 -0.00105 0.00356 0.00251 2.16561 A103 2.04042 0.00177 -0.00324 0.00907 0.00571 2.04613 A104 2.10618 -0.00189 -0.01289 0.00787 -0.00529 2.10089 A105 2.10033 0.00021 0.01091 -0.00103 0.00993 2.11026 A106 2.04556 0.00105 -0.00243 0.00218 -0.00027 2.04529 A107 2.01692 0.00046 0.00267 -0.00289 -0.00023 2.01669 A108 2.07351 -0.00149 0.00107 -0.00611 -0.00505 2.06846 A109 2.07122 -0.00032 0.00082 0.00267 0.00237 2.07359 A110 2.04343 0.00008 0.00080 0.00400 0.00369 2.04712 A111 2.15180 0.00019 -0.00004 0.00684 0.00569 2.15749 A112 1.94186 0.00030 -0.00025 0.00055 0.00030 1.94216 A113 1.95154 0.00054 -0.00317 0.00658 0.00342 1.95496 A114 1.92315 -0.00075 -0.00713 0.00070 -0.00643 1.91672 A115 1.91173 0.00030 -0.00399 0.00739 0.00340 1.91513 A116 1.94907 -0.00188 0.00054 -0.00403 -0.00401 1.94506 A117 1.87079 0.00166 0.00366 0.00299 0.00666 1.87745 A118 1.86618 -0.00067 -0.00165 0.00404 0.00239 1.86857 A119 1.91792 -0.00188 0.00076 -0.00174 -0.00098 1.91693 A120 1.90812 0.00332 -0.00316 0.00789 0.00473 1.91285 A121 2.10335 0.00236 -0.00248 0.01457 0.01209 2.11544 A122 2.09600 0.01803 -0.00875 0.01734 0.00859 2.10458 A123 2.09662 0.01472 -0.00556 0.00843 0.00288 2.09950 A124 2.27382 0.00080 0.00492 -0.00369 0.00123 2.27505 A125 1.80761 0.00011 -0.00022 0.00218 0.00195 1.80956 A126 2.01660 -0.00017 -0.00011 -0.00194 -0.00205 2.01455 A127 1.79142 -0.00052 0.00018 -0.00265 -0.00247 1.78895 A128 2.03146 -0.00020 -0.00019 -0.00073 -0.00093 2.03054 A129 1.77609 0.00029 0.00104 -0.00138 -0.00035 1.77575 A130 2.00655 0.00048 -0.00052 0.00426 0.00374 2.01028 A131 2.03491 -0.00116 -0.00372 0.00700 0.00334 2.03825 A132 1.86905 -0.00162 -0.00997 0.01214 0.00222 1.87128 A133 1.75709 0.00359 0.00316 -0.01401 -0.01089 1.74620 A134 1.98783 0.00458 0.00328 -0.00753 -0.00411 1.98372 A135 2.00520 0.00271 0.00261 0.00174 0.00440 2.00960 A136 1.77887 -0.00942 0.00480 -0.00011 0.00469 1.78356 A137 2.04912 0.00050 0.00028 0.00119 0.00146 2.05058 A138 1.76398 -0.00640 -0.00123 -0.00551 -0.00674 1.75724 A139 1.72915 -0.00281 0.00189 0.00242 0.00431 1.73346 A140 2.07647 -0.00105 0.00127 -0.00199 -0.00073 2.07574 A141 1.98333 -0.00362 -0.00359 0.00308 -0.00052 1.98281 A142 1.81335 0.01431 0.00185 0.00093 0.00278 1.81613 D1 3.13018 -0.00003 0.00061 0.00406 0.00466 3.13484 D2 -0.02486 0.00012 0.00408 -0.00014 0.00393 -0.02093 D3 -3.13841 0.00003 0.00075 -0.00448 -0.00374 3.14104 D4 0.01661 -0.00012 -0.00271 -0.00030 -0.00302 0.01359 D5 -3.09984 -0.00049 0.00824 -0.01954 -0.01137 -3.11121 D6 0.01993 0.00034 0.00201 0.00102 0.00304 0.02297 D7 3.10158 0.00032 -0.00792 0.00995 0.00204 3.10362 D8 0.22029 -0.00026 0.00636 0.02017 0.02646 0.24675 D9 -0.01872 -0.00050 -0.00187 -0.01016 -0.01204 -0.03075 D10 -2.90001 -0.00107 0.01241 0.00006 0.01238 -2.88763 D11 0.03914 -0.00006 -0.00348 -0.00421 -0.00772 0.03142 D12 -3.10937 -0.00018 -0.00639 -0.00437 -0.01078 -3.12015 D13 -3.13208 -0.00011 0.00318 -0.01466 -0.01149 3.13961 D14 0.00259 -0.00023 0.00026 -0.01481 -0.01455 -0.01196 D15 -0.04537 0.00007 0.00480 0.00335 0.00816 -0.03721 D16 3.11644 -0.00019 0.00707 -0.00687 0.00020 3.11664 D17 3.13419 0.00016 -0.00372 0.01659 0.01291 -3.13609 D18 0.01281 -0.00010 -0.00144 0.00638 0.00495 0.01776 D19 -0.01362 -0.00005 -0.00138 0.00877 0.00739 -0.00623 D20 3.09163 -0.00014 0.00678 -0.00395 0.00279 3.09443 D21 -0.00515 -0.00004 -0.00073 0.00251 0.00181 -0.00334 D22 -3.13834 0.00011 0.00278 0.00272 0.00552 -3.13282 D23 0.00880 0.00042 0.00086 0.01455 0.01539 0.02419 D24 2.90623 0.00092 -0.01275 0.00319 -0.00965 2.89658 D25 -3.13974 0.00030 -0.00205 0.01438 0.01232 -3.12743 D26 -0.24231 0.00080 -0.01566 0.00302 -0.01272 -0.25503 D27 0.02148 0.00001 -0.00214 -0.00140 -0.00354 0.01794 D28 -3.13951 0.00025 -0.00431 0.00841 0.00411 -3.13540 D29 -2.93277 -0.00034 0.00834 -0.00070 0.00764 -2.92512 D30 -0.36240 0.00005 0.00990 -0.01188 -0.00198 -0.36438 D31 0.22928 -0.00061 0.01063 -0.01105 -0.00042 0.22885 D32 2.79964 -0.00021 0.01218 -0.02223 -0.01005 2.78960 D33 0.01179 -0.00009 -0.00593 0.00493 -0.00092 0.01087 D34 3.14113 -0.00006 0.00280 -0.00445 -0.00163 3.13949 D35 -3.13061 -0.00010 -0.00727 0.01182 0.00473 -3.12588 D36 -0.00127 -0.00007 0.00146 0.00244 0.00401 0.00274 D37 -0.88907 0.00000 0.00118 -0.01745 -0.01624 -0.90531 D38 1.12308 -0.00043 0.00111 -0.01990 -0.01874 1.10434 D39 -3.02357 -0.00003 -0.00085 -0.01389 -0.01471 -3.03829 D40 2.25333 0.00001 0.00253 -0.02435 -0.02190 2.23143 D41 -2.01771 -0.00042 0.00246 -0.02680 -0.02440 -2.04210 D42 0.11883 -0.00002 0.00050 -0.02080 -0.02037 0.09846 D43 3.00166 0.00011 0.00503 0.01047 0.01530 3.01696 D44 0.14513 -0.00030 0.02054 -0.05043 -0.02941 0.11573 D45 -0.12845 0.00007 -0.00321 0.01918 0.01593 -0.11252 D46 -2.98498 -0.00034 0.01230 -0.04172 -0.02878 -3.01376 D47 -0.00142 -0.00010 -0.00364 -0.00317 -0.00668 -0.00811 D48 -3.12345 -0.00019 -0.00085 -0.00673 -0.00739 -3.13084 D49 3.12186 0.00007 -0.00449 0.00481 0.00032 3.12218 D50 -0.00017 -0.00002 -0.00170 0.00125 -0.00039 -0.00055 D51 -3.03044 0.00021 0.00228 -0.01295 -0.01081 -3.04125 D52 -0.17290 0.00025 -0.01823 0.04926 0.03152 -0.14138 D53 0.12895 0.00005 0.00317 -0.02073 -0.01761 0.11134 D54 2.98649 0.00010 -0.01734 0.04148 0.02472 3.01121 D55 3.12116 0.00044 0.00519 -0.00150 0.00373 3.12489 D56 -0.00336 -0.00001 0.00224 -0.03213 -0.02986 -0.03322 D57 -0.03998 0.00048 0.00246 0.00194 0.00437 -0.03561 D58 3.11869 0.00003 -0.00048 -0.02869 -0.02922 3.08947 D59 -2.24116 0.00033 -0.00208 0.02420 0.02208 -2.21908 D60 2.01491 -0.00003 -0.00124 0.02230 0.02100 2.03591 D61 -0.11829 0.00023 -0.00052 0.01939 0.01881 -0.09949 D62 0.92110 0.00028 0.00082 0.02056 0.02141 0.94251 D63 -1.10601 -0.00008 0.00165 0.01866 0.02032 -1.08568 D64 3.04397 0.00017 0.00238 0.01575 0.01814 3.06211 D65 3.06890 -0.00014 0.00043 0.01671 0.01720 3.08610 D66 0.12584 0.00016 -0.00990 -0.06277 -0.07271 0.05313 D67 -0.08928 0.00030 0.00329 0.04648 0.04981 -0.03947 D68 -3.03234 0.00060 -0.00704 -0.03300 -0.04010 -3.07244 D69 -0.60545 -0.00014 -0.00835 -0.00575 -0.01413 -0.61958 D70 -2.68010 -0.00067 -0.00529 -0.00231 -0.00758 -2.68768 D71 1.54733 0.00023 -0.00875 0.00174 -0.00698 1.54034 D72 1.47250 0.00014 -0.00516 -0.01109 -0.01626 1.45624 D73 -0.60215 -0.00039 -0.00209 -0.00765 -0.00972 -0.61186 D74 -2.65790 0.00051 -0.00555 -0.00360 -0.00912 -2.66702 D75 -2.79389 0.00015 -0.00637 -0.01059 -0.01700 -2.81089 D76 1.41465 -0.00038 -0.00330 -0.00716 -0.01045 1.40420 D77 -0.64110 0.00053 -0.00676 -0.00311 -0.00986 -0.65097 D78 -1.74384 0.00038 -0.00718 -0.01355 -0.02078 -1.76462 D79 0.42401 -0.00217 -0.00836 -0.01291 -0.02130 0.40272 D80 2.51006 0.00053 -0.00562 -0.01758 -0.02322 2.48684 D81 2.46665 -0.00032 -0.00819 -0.01188 -0.02014 2.44651 D82 -1.64868 -0.00288 -0.00937 -0.01124 -0.02066 -1.66933 D83 0.43736 -0.00017 -0.00663 -0.01591 -0.02258 0.41478 D84 0.40206 0.00024 -0.00749 -0.01445 -0.02197 0.38009 D85 2.56991 -0.00231 -0.00867 -0.01382 -0.02248 2.54743 D86 -1.62723 0.00040 -0.00593 -0.01849 -0.02441 -1.65164 D87 -0.84047 -0.00018 0.01664 -0.02884 -0.01220 -0.85267 D88 1.34703 -0.00048 0.01499 -0.02477 -0.00971 1.33733 D89 -2.98982 0.00031 0.01470 -0.02395 -0.00932 -2.99914 D90 0.57769 0.00003 -0.00295 -0.00815 -0.01111 0.56658 D91 -1.52249 0.00007 -0.00145 -0.00728 -0.00874 -1.53123 D92 2.74586 0.00164 -0.00252 -0.00968 -0.01220 2.73366 D93 2.57558 -0.00017 -0.00437 -0.01104 -0.01543 2.56015 D94 0.47541 -0.00013 -0.00287 -0.01017 -0.01307 0.46234 D95 -1.53942 0.00143 -0.00394 -0.01257 -0.01653 -1.55595 D96 -1.52838 -0.00053 0.00060 -0.01604 -0.01545 -1.54383 D97 2.65463 -0.00049 0.00211 -0.01517 -0.01309 2.64154 D98 0.63980 0.00108 0.00104 -0.01757 -0.01654 0.62325 D99 -2.99990 0.00062 0.00568 0.02026 0.02592 -2.97397 D100 -0.85862 0.00281 0.00493 0.02000 0.02492 -0.83370 D101 1.24680 0.00003 0.00422 0.01446 0.01867 1.26547 D102 1.29110 0.00227 0.00683 0.01592 0.02273 1.31383 D103 -2.85081 0.00447 0.00608 0.01566 0.02173 -2.82908 D104 -0.74539 0.00169 0.00537 0.01013 0.01548 -0.72991 D105 -0.85742 -0.00018 0.00276 0.02376 0.02651 -0.83092 D106 1.28385 0.00202 0.00201 0.02349 0.02551 1.30936 D107 -2.89391 -0.00076 0.00129 0.01796 0.01925 -2.87466 D108 2.32965 -0.00035 -0.02272 -0.06635 -0.08908 2.24057 D109 -1.84672 -0.00054 -0.02518 -0.05978 -0.08494 -1.93167 D110 0.18251 0.00013 -0.02061 -0.06361 -0.08423 0.09828 D111 2.72742 -0.00004 0.01076 0.03071 0.04152 2.76895 D112 0.61381 0.00110 0.00944 0.01692 0.02636 0.64018 D113 -1.50195 -0.00000 0.01275 0.02715 0.03989 -1.46205 D114 -1.49367 0.00066 0.00724 0.03134 0.03860 -1.45507 D115 2.67590 0.00180 0.00592 0.01755 0.02344 2.69934 D116 0.56014 0.00070 0.00924 0.02778 0.03697 0.59711 D117 0.63825 -0.00001 0.00818 0.03607 0.04426 0.68251 D118 -1.47536 0.00113 0.00686 0.02227 0.02910 -1.44626 D119 2.69206 0.00003 0.01018 0.03250 0.04263 2.73469 D120 1.13705 0.00104 0.00329 0.04900 0.05230 1.18935 D121 -1.02742 0.00010 0.00607 0.03859 0.04457 -0.98285 D122 -3.03206 0.00152 0.00340 0.04373 0.04721 -2.98485 D123 2.06720 -0.00058 0.00233 0.00047 0.00280 2.07000 D124 -0.03206 -0.00004 0.00335 0.00042 0.00377 -0.02829 D125 -2.17265 0.00002 0.00077 0.01039 0.01115 -2.16150 D126 -2.10988 -0.00078 0.00161 -0.00013 0.00148 -2.10841 D127 2.07404 -0.00024 0.00263 -0.00017 0.00245 2.07649 D128 -0.06655 -0.00018 0.00005 0.00980 0.00983 -0.05672 D129 -0.06402 0.00078 0.00210 0.00401 0.00611 -0.05791 D130 -2.16328 0.00132 0.00313 0.00396 0.00709 -2.15620 D131 1.97932 0.00138 0.00054 0.01393 0.01446 1.99378 D132 1.54106 0.00062 0.00149 0.02828 0.02976 1.57083 D133 -0.64396 -0.00011 0.00195 0.02994 0.03188 -0.61207 D134 -2.59805 -0.00147 0.00004 0.02440 0.02445 -2.57361 D135 0.92937 -0.00148 0.00983 -0.00008 0.00973 0.93910 D136 3.03417 -0.00013 0.00774 0.00955 0.01729 3.05146 D137 -1.11582 0.00244 0.00750 0.00718 0.01466 -1.10115 D138 -1.22528 0.00022 0.01552 -0.00829 0.00716 -1.21812 D139 0.87952 0.00157 0.01344 0.00134 0.01472 0.89424 D140 3.01272 0.00413 0.01319 -0.00103 0.01210 3.02481 D141 2.99905 -0.00201 0.01571 -0.01200 0.00378 3.00283 D142 -1.17933 -0.00066 0.01362 -0.00237 0.01134 -1.16799 D143 0.95387 0.00190 0.01338 -0.00474 0.00871 0.96258 D144 -2.14279 0.00146 0.01993 0.02696 0.04685 -2.09595 D145 -0.09552 0.00086 0.01337 0.03577 0.04909 -0.04643 D146 2.03901 0.00341 0.01387 0.04216 0.05602 2.09503 D147 -2.71547 0.00094 -0.00917 -0.02591 -0.03509 -2.75055 D148 1.45044 0.00135 -0.00925 -0.02392 -0.03318 1.41726 D149 -0.67490 -0.00131 -0.01057 -0.02347 -0.03405 -0.70894 D150 1.43721 -0.00042 -0.01158 -0.02397 -0.03555 1.40166 D151 -0.68007 -0.00001 -0.01166 -0.02198 -0.03364 -0.71371 D152 -2.80541 -0.00268 -0.01297 -0.02153 -0.03451 -2.83991 D153 -0.59277 0.00101 -0.01136 -0.01925 -0.03060 -0.62338 D154 -2.71005 0.00141 -0.01144 -0.01727 -0.02869 -2.73875 D155 1.44779 -0.00125 -0.01275 -0.01682 -0.02956 1.41823 D156 -1.27869 -0.00025 -0.00919 -0.00211 -0.01131 -1.29000 D157 0.73749 -0.00071 -0.00432 -0.00255 -0.00688 0.73062 D158 2.88691 -0.00038 -0.00637 -0.00543 -0.01180 2.87511 D159 -2.94623 0.00087 -0.00879 -0.06505 -0.07385 -3.02009 D160 0.49894 -0.00001 0.00786 -0.05227 -0.04442 0.45452 D161 -0.79842 -0.00002 -0.00760 -0.05547 -0.06298 -0.86140 D162 2.64675 -0.00090 0.00905 -0.04269 -0.03354 2.61321 D163 1.26384 0.00064 -0.01309 -0.06419 -0.07736 1.18648 D164 -1.57417 -0.00024 0.00357 -0.05141 -0.04792 -1.62209 D165 1.76752 -0.00044 -0.01247 -0.04382 -0.05630 1.71122 D166 -0.29451 -0.00128 -0.01315 -0.04189 -0.05494 -0.34945 D167 -2.47491 0.00044 -0.00911 -0.03899 -0.04810 -2.52301 D168 -3.10088 0.00055 -0.01218 0.02239 0.01024 -3.09064 D169 0.33553 -0.00011 0.00700 -0.04229 -0.03531 0.30022 D170 -1.00919 0.00091 -0.01165 0.02558 0.01396 -0.99523 D171 2.42723 0.00025 0.00754 -0.03910 -0.03160 2.39563 D172 1.10267 -0.00041 -0.01254 0.01840 0.00589 1.10856 D173 -1.74409 -0.00106 0.00664 -0.04628 -0.03967 -1.78376 D174 1.59394 0.00122 0.00287 0.00170 0.00457 1.59850 D175 -0.41798 0.00071 0.00285 -0.00563 -0.00276 -0.42074 D176 -2.62994 0.00110 0.00306 -0.00054 0.00251 -2.62743 D177 2.56880 -0.00289 0.01014 0.04721 0.05734 2.62614 D178 0.51923 -0.00316 0.01037 0.04617 0.05655 0.57578 D179 -1.63265 -0.00762 0.00865 0.04574 0.05439 -1.57826 D180 -2.13925 0.00501 0.00800 -0.00342 0.00457 -2.13468 D181 -0.07260 0.00470 0.01008 -0.00776 0.00233 -0.07027 D182 2.05657 0.01061 0.01012 -0.00259 0.00753 2.06410 D183 2.76454 -0.00030 -0.00438 -0.01760 -0.02198 2.74255 D184 0.52222 -0.00001 -0.00388 -0.01705 -0.02093 0.50129 D185 -1.67545 -0.00011 -0.00328 -0.01926 -0.02254 -1.69799 D186 -1.52945 -0.00016 0.00093 0.00172 0.00265 -1.52680 D187 0.70367 -0.00044 0.00047 0.00044 0.00091 0.70458 D188 2.89893 0.00027 0.00047 0.00436 0.00484 2.90376 D189 1.70098 -0.00331 -0.02774 -0.14741 -0.17523 1.52575 D190 -0.54853 -0.00723 -0.02085 -0.15346 -0.17423 -0.72275 D191 -2.40090 0.00209 -0.02429 -0.15155 -0.17585 -2.57675 D192 -0.09489 -0.00020 -0.00996 -0.04819 -0.05815 -0.15304 D193 -2.38305 0.00633 -0.01080 -0.04165 -0.05246 -2.43551 D194 2.04651 -0.00646 -0.01292 -0.04200 -0.05491 1.99160 D195 -2.86307 -0.00134 0.00370 -0.03104 -0.02734 -2.89041 D196 -0.99565 -0.00129 0.00383 -0.02990 -0.02608 -1.02172 D197 1.21595 -0.00103 0.00403 -0.02926 -0.02523 1.19072 D198 1.79217 -0.00368 -0.02862 -0.04973 -0.07838 1.71379 D199 -0.48411 -0.00433 -0.01798 -0.06350 -0.08152 -0.56563 D200 -2.65413 -0.00380 -0.02654 -0.06135 -0.08781 -2.74194 D201 2.84708 -0.00022 0.02022 0.02998 0.05021 2.89729 D202 0.57601 0.00555 0.02002 0.03470 0.05472 0.63073 D203 -1.64972 -0.00147 0.02233 0.03116 0.05349 -1.59623 D204 -2.61759 -0.00326 -0.00386 -0.01913 -0.02299 -2.64058 D205 -0.41623 -0.00060 -0.00470 -0.01941 -0.02411 -0.44033 D206 1.74212 0.00002 0.00442 -0.02783 -0.02342 1.71870 D207 -2.96429 0.00506 -0.00903 -0.00083 -0.00987 -2.97415 D208 -0.77636 0.00200 -0.00930 0.00374 -0.00556 -0.78192 D209 1.50596 0.00941 -0.00873 0.00405 -0.00467 1.50129 Item Value Threshold Converged? Maximum Force 0.018035 0.002500 NO RMS Force 0.002266 0.001667 NO Maximum Displacement 0.460002 0.010000 NO RMS Displacement 0.082081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.118307 -4.508786 -3.778159 2 1 0 -1.959991 -0.610029 1.347818 3 1 0 7.553406 -0.056607 3.486473 4 1 0 5.231838 0.170180 2.808770 5 1 0 6.014517 -1.355954 -1.018273 6 1 0 9.159531 -0.315718 1.519977 7 1 0 8.714183 -1.927337 2.050203 8 1 0 -5.764601 1.566739 0.595736 9 1 0 2.826505 0.809295 2.806531 10 1 0 -4.201733 -0.149720 1.242233 11 1 0 3.413987 -1.454483 2.322298 12 1 0 -4.706006 1.929280 -1.970971 13 1 0 1.951368 1.045162 -0.112679 14 1 0 -4.409453 -1.393409 -1.547467 15 1 0 3.948355 -0.854017 -0.461641 16 1 0 -4.118684 3.468132 -0.139949 17 1 0 -3.168616 2.210182 0.688583 18 1 0 3.315839 3.201041 1.527799 19 1 0 1.545898 2.988962 1.618892 20 1 0 1.717674 -4.667314 -1.540581 21 1 0 1.647771 -3.508656 -0.254419 22 1 0 10.452635 -2.327515 -1.365993 23 1 0 10.287100 -1.770870 0.268883 24 1 0 -7.273288 0.339689 -0.533774 25 1 0 0.384968 0.681291 1.567994 26 1 0 1.199760 -1.612883 1.086696 27 6 0 -1.779386 -4.008837 -2.873741 28 6 0 -1.784941 -1.347612 0.579122 29 6 0 -0.890511 -2.844248 -0.655283 30 6 0 -2.120976 -2.563018 -1.246072 31 6 0 -0.075777 -3.787037 -1.323384 32 6 0 7.251535 -0.405213 2.503891 33 6 0 5.967961 -0.276375 2.151854 34 6 0 6.395634 -1.129074 -0.028892 35 6 0 7.710613 -1.293877 0.229160 36 6 0 8.538715 -1.796477 -0.898202 37 6 0 8.301015 -1.005948 1.599237 38 6 0 -5.446101 0.898277 -0.216806 39 6 0 2.304163 0.415474 1.921442 40 6 0 -4.777198 -0.383587 0.340226 41 6 0 3.000051 -0.895352 1.474330 42 6 0 -4.303118 1.516385 -1.042366 43 6 0 2.605202 1.335120 0.723180 44 6 0 -3.852142 -0.815870 -0.805226 45 6 0 4.123874 -0.389924 0.515633 46 6 0 -3.505500 2.574318 -0.287876 47 6 0 2.435607 2.815400 1.008740 48 7 0 -2.626866 -3.109722 -2.352896 49 7 0 -0.564269 -4.365809 -2.440416 50 7 0 -0.707007 -2.074376 0.487056 51 7 0 -2.713526 -1.600712 -0.427603 52 7 0 5.473732 -0.693628 0.901123 53 7 0 1.156516 -4.140033 -0.885377 54 7 0 9.875679 -1.941529 -0.633980 55 8 0 -7.356362 -2.780153 1.928486 56 8 0 -6.174211 -0.814477 2.983322 57 8 0 -0.841314 1.181297 -2.100408 58 8 0 1.535478 5.309411 -1.774808 59 8 0 8.078885 -2.088792 -2.003006 60 8 0 -7.991783 -0.374388 1.135355 61 8 0 -0.691864 1.714601 0.462768 62 8 0 0.299711 5.071762 0.531000 63 8 0 -3.413313 0.427100 -1.387140 64 8 0 3.961355 1.035784 0.417969 65 8 0 -6.512093 0.606542 -1.089286 66 8 0 0.943919 0.240094 2.240819 67 8 0 2.113993 -1.706542 0.729111 68 8 0 -5.672029 -1.461779 0.627577 69 8 0 -2.370491 2.987452 -1.062941 70 8 0 2.335846 3.572071 -0.235762 71 8 0 0.079412 3.336500 -1.419150 72 15 0 -6.913683 -1.268872 1.629668 73 15 0 -0.948026 2.230097 -0.908742 74 15 0 1.017288 4.399977 -0.568783 75 1 0 -8.099309 -3.048684 1.362004 76 1 0 -6.797958 -0.452297 3.635359 77 1 0 -1.712312 0.731408 -2.230120 78 1 0 1.177975 6.208559 -1.684759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0854326 0.0294153 0.0250597 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7625.3745630201 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.64911590 A.U. after 12 cycles Convg = 0.6939D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015769180 RMS 0.002026308 Step number 76 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 5.29D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.20990 0.00253 0.00286 0.00325 0.00422 Eigenvalues --- 0.00528 0.00709 0.00758 0.00802 0.00977 Eigenvalues --- 0.01106 0.01322 0.01381 0.01513 0.01700 Eigenvalues --- 0.01848 0.01894 0.01983 0.02076 0.02155 Eigenvalues --- 0.02229 0.02248 0.02295 0.02342 0.02420 Eigenvalues --- 0.02450 0.02507 0.02586 0.02623 0.02673 Eigenvalues --- 0.02733 0.02883 0.02953 0.03098 0.03176 Eigenvalues --- 0.03370 0.03398 0.03598 0.03672 0.03795 Eigenvalues --- 0.03978 0.04109 0.04245 0.04372 0.04494 Eigenvalues --- 0.04826 0.04890 0.05046 0.05052 0.05144 Eigenvalues --- 0.05159 0.05265 0.05324 0.05460 0.05492 Eigenvalues --- 0.05630 0.05718 0.05803 0.05816 0.05882 Eigenvalues --- 0.06048 0.06133 0.06162 0.06353 0.06606 Eigenvalues --- 0.06654 0.07040 0.07130 0.07159 0.07696 Eigenvalues --- 0.07932 0.08254 0.08531 0.08645 0.08855 Eigenvalues --- 0.09981 0.10183 0.10922 0.11122 0.11498 Eigenvalues --- 0.11945 0.12056 0.12754 0.13725 0.14177 Eigenvalues --- 0.14358 0.14564 0.14633 0.14838 0.15307 Eigenvalues --- 0.15385 0.15409 0.15744 0.15841 0.15962 Eigenvalues --- 0.15966 0.15987 0.16000 0.16002 0.16019 Eigenvalues --- 0.16047 0.16054 0.16121 0.16374 0.16493 Eigenvalues --- 0.16822 0.17156 0.17263 0.17598 0.18506 Eigenvalues --- 0.18960 0.19533 0.19779 0.20114 0.20476 Eigenvalues --- 0.20645 0.20986 0.21299 0.21429 0.21771 Eigenvalues --- 0.21918 0.22183 0.22881 0.23132 0.23342 Eigenvalues --- 0.23448 0.23579 0.23940 0.24286 0.24926 Eigenvalues --- 0.24959 0.25063 0.25153 0.25208 0.25418 Eigenvalues --- 0.25643 0.25920 0.26242 0.26537 0.26931 Eigenvalues --- 0.27557 0.27810 0.28298 0.28766 0.28945 Eigenvalues --- 0.30119 0.33230 0.33842 0.33923 0.33974 Eigenvalues --- 0.34086 0.34124 0.34198 0.34247 0.34314 Eigenvalues --- 0.34330 0.34348 0.34405 0.34472 0.34508 Eigenvalues --- 0.34624 0.34681 0.34894 0.36238 0.36856 Eigenvalues --- 0.37128 0.38687 0.39274 0.39512 0.40004 Eigenvalues --- 0.40835 0.41661 0.42045 0.43023 0.43503 Eigenvalues --- 0.43830 0.44363 0.44627 0.47943 0.48426 Eigenvalues --- 0.48609 0.49206 0.49669 0.50093 0.50750 Eigenvalues --- 0.50832 0.51057 0.51369 0.51766 0.52819 Eigenvalues --- 0.52905 0.53200 0.53456 0.55430 0.55668 Eigenvalues --- 0.55960 0.56447 0.56793 0.57703 0.59290 Eigenvalues --- 0.60850 0.60994 0.61157 0.61433 0.62459 Eigenvalues --- 0.63205 0.65679 0.71433 0.73948 0.76659 Eigenvalues --- 0.76818 0.77370 0.80807 0.85696 0.91918 Eigenvalues --- 0.93011 0.94620 0.95830 0.97444 0.99144 Eigenvalues --- 0.99474 1.00167 1.00615 1.01158 1.01678 Eigenvalues --- 1.97774 5.49367 19.149431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.209897 Eigenvector: 1 R1 -0.00518 R2 0.00002 R3 -0.00734 R4 -0.00680 R5 -0.00341 R6 0.00326 R7 -0.00148 R8 0.00736 R9 -0.01357 R10 0.00097 R11 0.00754 R12 -0.00083 R13 0.00359 R14 0.00257 R15 -0.00250 R16 0.00120 R17 0.00040 R18 -0.00172 R19 0.00215 R20 -0.00311 R21 -0.00650 R22 -0.00721 R23 -0.00712 R24 0.00141 R25 -0.00633 R26 -0.01919 R27 -0.00021 R28 0.00423 R29 0.00351 R30 -0.00010 R31 -0.00026 R32 -0.00725 R33 -0.01090 R34 0.00369 R35 -0.01209 R36 0.00026 R37 0.00287 R38 0.00353 R39 0.00376 R40 -0.01406 R41 -0.00245 R42 -0.01051 R43 -0.00819 R44 0.00233 R45 -0.00267 R46 0.00302 R47 0.01592 R48 -0.01482 R49 -0.00750 R50 -0.01721 R51 0.00514 R52 -0.04807 R53 0.01587 R54 -0.00665 R55 0.00091 R56 0.01425 R57 -0.02260 R58 -0.00273 R59 -0.02911 R60 -0.01026 R61 0.00235 R62 -0.00277 R63 -0.02631 R64 0.01733 R65 -0.02184 R66 0.01390 R67 -0.00500 R68 -0.00443 R69 -0.00742 R70 -0.00868 R71 0.00845 R72 -0.01050 R73 -0.00296 R74 -0.00895 R75 -0.00119 R76 -0.01011 R77 -0.00290 R78 0.00944 R79 -0.00512 R80 -0.01077 R81 0.02656 R82 0.01964 A1 -0.00046 A2 -0.00185 A3 0.00169 A4 -0.00576 A5 0.01215 A6 -0.00684 A7 0.00738 A8 0.00579 A9 -0.01493 A10 -0.00784 A11 -0.00572 A12 0.01344 A13 0.00029 A14 -0.01423 A15 0.01414 A16 0.00371 A17 0.00116 A18 -0.00490 A19 0.00285 A20 0.00557 A21 -0.00855 A22 0.01692 A23 -0.01327 A24 -0.00389 A25 0.00569 A26 -0.00734 A27 0.00150 A28 0.00635 A29 -0.00408 A30 -0.00216 A31 0.00194 A32 -0.00384 A33 -0.00251 A34 -0.00090 A35 -0.00163 A36 0.00656 A37 -0.00597 A38 -0.01162 A39 0.00630 A40 0.00112 A41 0.02308 A42 -0.01406 A43 0.01398 A44 0.01710 A45 -0.04866 A46 -0.01764 A47 0.00412 A48 0.03500 A49 0.02738 A50 0.02083 A51 0.00390 A52 -0.02088 A53 -0.03457 A54 0.00366 A55 -0.00123 A56 -0.01535 A57 0.00488 A58 -0.01625 A59 0.02604 A60 0.00084 A61 0.00121 A62 0.01234 A63 -0.01109 A64 0.00320 A65 0.00199 A66 -0.00913 A67 -0.02732 A68 -0.00769 A69 0.00223 A70 0.00176 A71 0.01293 A72 0.01862 A73 -0.01779 A74 -0.00736 A75 0.03231 A76 0.06037 A77 0.00208 A78 -0.06967 A79 -0.02128 A80 -0.01933 A81 0.01525 A82 0.00311 A83 0.02237 A84 0.00099 A85 0.00000 A86 0.00485 A87 0.04922 A88 -0.00495 A89 -0.01811 A90 -0.02811 A91 0.00217 A92 0.01081 A93 -0.04915 A94 -0.04611 A95 0.01584 A96 0.06669 A97 0.00156 A98 -0.00417 A99 -0.00044 A100 0.00764 A101 -0.02309 A102 0.01070 A103 0.01736 A104 0.00804 A105 -0.02047 A106 -0.00918 A107 -0.00056 A108 -0.02210 A109 0.00135 A110 0.00193 A111 0.00274 A112 0.00667 A113 0.00776 A114 0.00689 A115 -0.00716 A116 -0.00406 A117 -0.03911 A118 0.01720 A119 -0.02376 A120 0.06516 A121 -0.00005 A122 -0.08102 A123 0.06655 A124 0.04440 A125 0.01948 A126 -0.00628 A127 -0.01644 A128 -0.01222 A129 0.00620 A130 0.01071 A131 -0.02004 A132 0.02510 A133 0.01309 A134 -0.01338 A135 0.04106 A136 -0.04584 A137 0.00261 A138 -0.04961 A139 -0.02497 A140 -0.00113 A141 -0.03750 A142 0.11764 D1 0.02248 D2 -0.03368 D3 -0.02629 D4 0.02972 D5 0.02487 D6 -0.04417 D7 -0.04783 D8 -0.03317 D9 0.01944 D10 0.03410 D11 0.01724 D12 0.00478 D13 -0.02903 D14 -0.04149 D15 -0.02200 D16 -0.04085 D17 0.03650 D18 0.01765 D19 0.05271 D20 -0.00328 D21 0.00859 D22 0.02387 D23 0.01425 D24 -0.00661 D25 0.00157 D26 -0.01929 D27 0.00164 D28 0.01951 D29 0.05036 D30 -0.00693 D31 0.03141 D32 -0.02588 D33 0.00120 D34 -0.01102 D35 0.00846 D36 -0.00376 D37 0.01267 D38 0.01229 D39 0.01406 D40 0.00540 D41 0.00502 D42 0.00680 D43 -0.01307 D44 -0.03268 D45 -0.00165 D46 -0.02126 D47 0.02073 D48 0.02946 D49 -0.00611 D50 0.00262 D51 -0.02352 D52 0.00040 D53 0.00243 D54 0.02634 D55 -0.00420 D56 0.00314 D57 -0.01306 D58 -0.00572 D59 -0.00401 D60 -0.00386 D61 -0.00611 D62 0.00522 D63 0.00536 D64 0.00311 D65 0.03283 D66 -0.03258 D67 0.02573 D68 -0.03968 D69 0.01747 D70 -0.00804 D71 0.01873 D72 0.00186 D73 -0.02365 D74 0.00312 D75 -0.00401 D76 -0.02951 D77 -0.00275 D78 0.00100 D79 0.02044 D80 0.01233 D81 0.01261 D82 0.03205 D83 0.02395 D84 -0.00822 D85 0.01122 D86 0.00311 D87 -0.04824 D88 -0.03343 D89 -0.02819 D90 0.01384 D91 0.04264 D92 0.03887 D93 0.02999 D94 0.05878 D95 0.05501 D96 0.06305 D97 0.09185 D98 0.08808 D99 -0.05348 D100 -0.08287 D101 -0.05058 D102 -0.06730 D103 -0.09669 D104 -0.06440 D105 -0.07916 D106 -0.10854 D107 -0.07625 D108 -0.19641 D109 -0.21018 D110 -0.20526 D111 -0.04125 D112 -0.06184 D113 -0.01084 D114 -0.01122 D115 -0.03181 D116 0.01920 D117 -0.06081 D118 -0.08140 D119 -0.03039 D120 -0.01048 D121 -0.02449 D122 0.01923 D123 -0.05370 D124 -0.01478 D125 -0.03531 D126 -0.07261 D127 -0.03369 D128 -0.05423 D129 -0.05060 D130 -0.01168 D131 -0.03221 D132 0.05869 D133 0.03782 D134 0.04327 D135 0.09184 D136 0.09188 D137 0.04557 D138 0.07829 D139 0.07833 D140 0.03203 D141 0.08000 D142 0.08004 D143 0.03374 D144 -0.00534 D145 -0.00843 D146 -0.00858 D147 0.11633 D148 0.13669 D149 0.10282 D150 0.15657 D151 0.17693 D152 0.14306 D153 0.12614 D154 0.14650 D155 0.11263 D156 0.03809 D157 0.01435 D158 0.03391 D159 -0.10678 D160 -0.08768 D161 -0.09401 D162 -0.07491 D163 -0.10281 D164 -0.08371 D165 -0.01538 D166 -0.01111 D167 -0.04630 D168 0.08726 D169 0.06149 D170 0.04724 D171 0.02148 D172 0.07970 D173 0.05393 D174 0.02281 D175 0.02804 D176 0.00890 D177 -0.08954 D178 -0.10738 D179 -0.07013 D180 -0.10294 D181 -0.11980 D182 -0.12290 D183 0.00716 D184 0.01183 D185 0.01444 D186 -0.00753 D187 -0.00835 D188 0.00250 D189 0.02826 D190 0.04030 D191 0.07812 D192 -0.10829 D193 -0.06646 D194 -0.17176 D195 0.10987 D196 0.12772 D197 0.12344 D198 0.05725 D199 0.07352 D200 0.06189 D201 0.18071 D202 0.22154 D203 0.16871 D204 0.07870 D205 0.08619 D206 0.06059 D207 -0.04147 D208 -0.07398 D209 -0.00863 Cosine: 0.957 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.25670 -0.25670 Cosine: 0.957 > 0.500 Length: 1.045 GDIIS step was calculated using 2 of the last 76 vectors. Iteration 1 RMS(Cart)= 0.07097742 RMS(Int)= 0.00187894 Iteration 2 RMS(Cart)= 0.00495620 RMS(Int)= 0.00015738 Iteration 3 RMS(Cart)= 0.00002076 RMS(Int)= 0.00015622 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05519 0.00028 0.00005 0.00025 0.00030 2.05549 R2 2.04017 0.00033 0.00008 0.00082 0.00089 2.04106 R3 2.05113 0.00046 -0.00001 0.00032 0.00032 2.05145 R4 2.04652 0.00045 0.00040 0.00083 0.00123 2.04775 R5 2.04894 0.00032 -0.00048 -0.00042 -0.00090 2.04804 R6 2.08706 0.00003 0.00032 0.00133 0.00164 2.08870 R7 2.08986 -0.00002 -0.00022 -0.00121 -0.00142 2.08844 R8 2.07742 0.00024 -0.00013 0.00075 0.00062 2.07803 R9 2.07983 -0.00006 -0.00019 -0.00046 -0.00065 2.07918 R10 2.06963 -0.00026 0.00011 -0.00036 -0.00026 2.06938 R11 2.07269 0.00079 -0.00016 0.00146 0.00130 2.07399 R12 2.06587 0.00016 0.00012 -0.00000 0.00012 2.06598 R13 2.07890 0.00011 -0.00046 -0.00049 -0.00096 2.07795 R14 2.06583 -0.00002 0.00011 -0.00006 0.00005 2.06588 R15 2.07117 -0.00047 -0.00042 -0.00209 -0.00252 2.06866 R16 2.06731 -0.00019 -0.00017 -0.00152 -0.00168 2.06563 R17 2.06971 -0.00005 0.00035 0.00079 0.00114 2.07085 R18 2.06400 0.00013 0.00003 0.00039 0.00042 2.06442 R19 2.06490 -0.00002 0.00015 0.00086 0.00101 2.06591 R20 1.91060 0.00027 0.00024 0.00073 0.00097 1.91158 R21 1.92537 -0.00040 0.00006 0.00133 0.00139 1.92675 R22 1.90638 0.00034 -0.00014 0.00020 0.00006 1.90645 R23 1.90249 0.00023 -0.00016 0.00053 0.00037 1.90286 R24 1.85079 0.00012 0.00016 -0.00023 -0.00007 1.85072 R25 1.85133 -0.00056 0.00046 -0.00053 -0.00006 1.85126 R26 1.86352 -0.00135 -0.00076 -0.00007 -0.00082 1.86270 R27 2.53386 0.00019 0.00009 0.00003 0.00011 2.53397 R28 2.52949 0.00073 -0.00004 0.00095 0.00089 2.53038 R29 2.46289 0.00008 -0.00012 0.00106 0.00092 2.46381 R30 2.63197 -0.00102 0.00019 -0.00294 -0.00277 2.62920 R31 2.63355 0.00066 0.00003 -0.00123 -0.00115 2.63240 R32 2.67181 -0.00096 0.00010 0.00042 0.00052 2.67233 R33 2.62619 -0.00136 -0.00020 -0.00349 -0.00369 2.62249 R34 2.52112 0.00046 -0.00004 0.00030 0.00027 2.52139 R35 2.63686 -0.00037 -0.00001 -0.00013 -0.00013 2.63673 R36 2.55033 0.00003 0.00006 0.00105 0.00109 2.55143 R37 2.55987 -0.00070 0.00000 -0.00201 -0.00201 2.55786 R38 2.52693 0.00006 0.00004 0.00087 0.00091 2.52784 R39 2.85386 0.00036 0.00027 0.00246 0.00259 2.85645 R40 2.66089 -0.00244 -0.00146 -0.00795 -0.00927 2.65162 R41 2.55142 -0.00006 0.00031 0.00147 0.00179 2.55321 R42 2.60785 -0.00016 -0.00036 -0.00482 -0.00504 2.60282 R43 2.80884 -0.00037 -0.00003 -0.00080 -0.00083 2.80801 R44 2.87126 0.00016 0.00010 0.00025 0.00022 2.87148 R45 2.58991 0.00266 -0.00010 0.00425 0.00416 2.59406 R46 2.32788 -0.00056 0.00004 -0.00075 -0.00071 2.32717 R47 2.92809 0.00247 0.00117 0.00672 0.00790 2.93599 R48 2.90921 -0.00053 -0.00154 -0.00604 -0.00751 2.90170 R49 2.66087 -0.00194 0.00007 -0.00540 -0.00533 2.65554 R50 2.92904 -0.00002 0.00102 0.00004 0.00108 2.93011 R51 2.91055 -0.00091 0.00031 -0.00129 -0.00098 2.90957 R52 2.66111 -0.00085 -0.00031 -0.00191 -0.00222 2.65889 R53 2.89976 -0.00061 -0.00075 -0.00372 -0.00450 2.89526 R54 2.70290 0.00106 0.00019 -0.00213 -0.00193 2.70096 R55 2.95036 -0.00092 -0.00158 -0.00639 -0.00797 2.94239 R56 2.67146 0.00006 0.00027 -0.00251 -0.00224 2.66922 R57 2.88124 -0.00000 0.00068 0.01107 0.01176 2.89300 R58 2.73662 -0.00022 0.00049 0.00419 0.00469 2.74132 R59 2.86687 -0.00006 -0.00031 -0.00204 -0.00235 2.86452 R60 2.68707 0.00092 0.00019 0.00421 0.00439 2.69147 R61 2.70899 0.00080 -0.00107 -0.00370 -0.00477 2.70422 R62 2.72289 -0.00235 0.00092 0.00524 0.00610 2.72899 R63 2.71421 0.00036 -0.00143 -0.00115 -0.00258 2.71163 R64 2.71792 0.00202 0.00113 0.00566 0.00677 2.72469 R65 2.71204 0.00014 -0.00148 0.00011 -0.00137 2.71067 R66 2.75880 -0.00159 -0.00057 -0.00523 -0.00580 2.75299 R67 3.02900 -0.00106 -0.00043 -0.00240 -0.00283 3.02617 R68 1.83701 0.00037 -0.00017 -0.00048 -0.00065 1.83635 R69 3.03869 -0.00038 -0.00074 -0.00056 -0.00130 3.03739 R70 1.83740 0.00012 -0.00015 -0.00046 -0.00060 1.83680 R71 3.00665 -0.00010 -0.00000 -0.00207 -0.00208 3.00457 R72 1.86869 -0.00519 0.00064 0.00060 0.00124 1.86993 R73 3.01770 0.00250 -0.00070 0.00316 0.00246 3.02017 R74 1.83642 -0.00020 -0.00027 -0.00091 -0.00118 1.83525 R75 2.80721 0.00159 0.00031 0.00112 0.00143 2.80864 R76 2.81080 0.00153 0.00037 0.00114 0.00151 2.81231 R77 2.78742 0.00018 -0.00007 0.00056 0.00049 2.78791 R78 3.03717 -0.00282 -0.00042 -0.00411 -0.00452 3.03265 R79 3.05924 -0.00511 0.00061 -0.00504 -0.00444 3.05480 R80 3.00872 -0.00135 -0.00028 -0.00277 -0.00305 3.00567 R81 3.01189 0.00441 -0.00038 0.01181 0.01144 3.02332 R82 3.12447 -0.00239 -0.00012 -0.00571 -0.00583 3.11863 A1 2.02007 -0.00003 0.00021 0.00021 0.00043 2.02050 A2 2.01475 -0.00015 -0.00020 -0.00102 -0.00121 2.01354 A3 2.24828 0.00018 -0.00001 0.00077 0.00074 2.24902 A4 2.17168 -0.00027 0.00039 0.00120 0.00157 2.17325 A5 2.13023 -0.00013 -0.00079 0.00251 0.00171 2.13194 A6 1.98126 0.00040 0.00044 -0.00380 -0.00338 1.97788 A7 2.02977 0.00028 -0.00024 0.00074 0.00044 2.03021 A8 1.93185 0.00106 0.00053 0.00144 0.00191 1.93376 A9 2.32093 -0.00136 -0.00032 -0.00288 -0.00330 2.31762 A10 2.21907 -0.00009 0.00011 0.00044 0.00049 2.21955 A11 1.83947 -0.00118 -0.00024 -0.00308 -0.00337 1.83610 A12 2.22460 0.00128 0.00013 0.00286 0.00286 2.22746 A13 2.05839 0.00015 0.00031 -0.00114 -0.00084 2.05755 A14 2.14740 -0.00132 0.00009 -0.00191 -0.00182 2.14559 A15 2.07733 0.00117 -0.00037 0.00305 0.00267 2.08000 A16 2.06501 0.00014 -0.00028 0.00059 0.00034 2.06535 A17 2.06777 -0.00009 -0.00037 -0.00277 -0.00312 2.06465 A18 2.15039 -0.00005 0.00064 0.00217 0.00276 2.15315 A19 2.13235 0.00010 0.00110 0.00532 0.00631 2.13866 A20 2.00690 0.00021 -0.00027 -0.00034 -0.00073 2.00617 A21 2.14387 -0.00031 -0.00084 -0.00507 -0.00570 2.13817 A22 2.08427 -0.00020 -0.00023 0.00068 0.00033 2.08461 A23 2.03326 0.00007 0.00037 -0.00097 -0.00072 2.03254 A24 2.16560 0.00013 -0.00012 0.00026 0.00036 2.16596 A25 2.02520 -0.00028 -0.00070 -0.00196 -0.00264 2.02256 A26 2.12664 -0.00088 -0.00037 -0.00338 -0.00382 2.12283 A27 2.13118 0.00115 0.00108 0.00542 0.00652 2.13771 A28 2.01867 0.00047 0.00035 -0.00034 -0.00012 2.01856 A29 2.15617 -0.00013 0.00003 0.00085 0.00075 2.15692 A30 2.10823 -0.00032 -0.00037 -0.00004 -0.00054 2.10769 A31 1.83334 -0.00000 -0.00014 -0.00068 -0.00086 1.83249 A32 1.91196 -0.00015 -0.00077 -0.00334 -0.00407 1.90790 A33 1.93454 0.00007 -0.00001 0.00098 0.00104 1.93558 A34 1.92492 -0.00041 -0.00006 -0.00199 -0.00196 1.92297 A35 1.93370 0.00024 0.00075 0.00339 0.00421 1.93791 A36 1.92358 0.00023 0.00020 0.00144 0.00139 1.92496 A37 1.94164 -0.00116 0.00004 -0.00326 -0.00316 1.93848 A38 1.94693 0.00102 -0.00050 -0.00026 -0.00072 1.94621 A39 1.94403 -0.00026 0.00022 0.00265 0.00284 1.94687 A40 1.77668 -0.00186 0.00003 -0.00020 -0.00031 1.77637 A41 1.95861 0.00217 0.00054 -0.00069 -0.00014 1.95847 A42 1.88913 0.00006 -0.00037 0.00161 0.00127 1.89040 A43 1.89813 0.00030 0.00093 0.00262 0.00358 1.90170 A44 1.89572 0.00027 -0.00163 0.00036 -0.00128 1.89443 A45 1.89717 0.00003 0.00103 0.00314 0.00416 1.90133 A46 1.76480 -0.00001 0.00081 0.00206 0.00280 1.76761 A47 1.97553 -0.00008 -0.00130 -0.00373 -0.00502 1.97051 A48 2.02596 -0.00046 0.00013 -0.00416 -0.00400 2.02197 A49 1.92437 -0.00138 0.00039 0.00321 0.00363 1.92800 A50 1.93712 -0.00034 -0.00097 0.00186 0.00095 1.93807 A51 1.90100 0.00009 0.00003 -0.00150 -0.00155 1.89944 A52 1.79768 0.00064 -0.00134 -0.00473 -0.00630 1.79138 A53 2.01061 0.00130 0.00198 0.00458 0.00663 2.01723 A54 1.89100 -0.00032 -0.00024 -0.00360 -0.00371 1.88729 A55 1.95794 -0.00009 -0.00059 0.00153 0.00095 1.95889 A56 1.94777 -0.00030 -0.00099 -0.00218 -0.00316 1.94460 A57 1.93005 0.00064 -0.00014 0.00452 0.00437 1.93442 A58 1.79930 0.00084 0.00145 0.00538 0.00680 1.80610 A59 1.93472 -0.00039 0.00045 -0.00394 -0.00348 1.93124 A60 1.88939 -0.00074 -0.00007 -0.00575 -0.00582 1.88357 A61 1.91085 -0.00114 0.00014 0.00137 0.00152 1.91237 A62 1.92951 0.00160 -0.00127 -0.00824 -0.00953 1.91997 A63 1.88421 0.00130 0.00019 0.00079 0.00102 1.88523 A64 1.98408 0.00266 0.00196 0.00381 0.00586 1.98994 A65 1.85652 0.00120 0.00062 -0.00105 -0.00057 1.85595 A66 1.89473 -0.00574 -0.00166 0.00356 0.00191 1.89664 A67 1.89397 -0.00045 0.00050 -0.00148 -0.00100 1.89296 A68 1.91108 -0.00053 -0.00020 0.00326 0.00305 1.91413 A69 1.92652 -0.00003 0.00153 0.00779 0.00934 1.93586 A70 1.99799 -0.00009 -0.00054 -0.00618 -0.00668 1.99131 A71 1.80052 0.00022 -0.00020 0.00368 0.00338 1.80390 A72 1.93096 0.00091 -0.00097 -0.00659 -0.00755 1.92341 A73 1.92658 -0.00015 0.00048 0.00093 0.00140 1.92799 A74 1.86977 0.00193 0.00240 0.00329 0.00562 1.87538 A75 1.91431 0.00058 0.00041 0.00194 0.00242 1.91672 A76 2.02241 -0.00018 0.00042 0.00556 0.00603 2.02844 A77 1.81527 0.00029 -0.00204 -0.00489 -0.00721 1.80806 A78 1.91428 -0.00256 -0.00180 -0.00721 -0.00885 1.90543 A79 1.87043 0.00033 0.00134 0.00031 0.00166 1.87209 A80 1.87579 -0.00032 -0.00090 -0.00461 -0.00552 1.87027 A81 1.91888 -0.00003 0.00173 0.00319 0.00493 1.92381 A82 2.03000 -0.00022 -0.00015 -0.00031 -0.00043 2.02957 A83 1.85591 -0.00058 -0.00103 -0.00092 -0.00201 1.85390 A84 1.91137 0.00082 -0.00077 0.00264 0.00190 1.91326 A85 1.90021 -0.00072 0.00046 -0.00087 -0.00041 1.89980 A86 1.91836 0.00633 0.00039 -0.00016 0.00023 1.91859 A87 1.85575 0.00210 -0.00028 -0.00748 -0.00776 1.84799 A88 1.95131 -0.00292 0.00167 -0.00107 0.00058 1.95189 A89 1.91127 0.00206 -0.00036 0.00058 0.00020 1.91147 A90 1.92434 -0.00652 -0.00194 0.00859 0.00665 1.93099 A91 1.91213 -0.00041 -0.00045 -0.00227 -0.00272 1.90942 A92 1.92184 0.00287 -0.00110 -0.00131 -0.00241 1.91942 A93 1.85166 0.00223 0.00055 0.00395 0.00451 1.85617 A94 1.92956 -0.00104 0.00121 0.00213 0.00334 1.93290 A95 1.91563 0.00106 -0.00070 -0.00187 -0.00257 1.91306 A96 1.93148 -0.00456 0.00043 -0.00064 -0.00021 1.93127 A97 1.93626 -0.00036 0.00008 -0.00100 -0.00090 1.93535 A98 2.07391 -0.00017 -0.00016 -0.00047 -0.00067 2.07324 A99 1.83151 -0.00076 -0.00054 0.00177 0.00124 1.83276 A100 1.84022 0.00050 -0.00025 0.00411 0.00384 1.84406 A101 2.24014 -0.00436 -0.00204 -0.00411 -0.00620 2.23394 A102 2.16561 0.00373 0.00064 0.00403 0.00463 2.17024 A103 2.04613 0.00089 0.00147 0.00806 0.00890 2.05503 A104 2.10089 0.00039 -0.00136 0.00937 0.00682 2.10771 A105 2.11026 -0.00121 0.00255 -0.00286 -0.00154 2.10872 A106 2.04529 0.00007 -0.00007 0.00244 0.00235 2.04764 A107 2.01669 0.00037 -0.00006 -0.00265 -0.00272 2.01397 A108 2.06846 -0.00025 -0.00130 -0.00203 -0.00334 2.06512 A109 2.07359 -0.00010 0.00061 0.00079 -0.00001 2.07358 A110 2.04712 0.00008 0.00095 0.00238 0.00192 2.04904 A111 2.15749 0.00002 0.00146 0.00285 0.00290 2.16039 A112 1.94216 0.00020 0.00008 0.00110 0.00117 1.94334 A113 1.95496 0.00026 0.00088 0.00459 0.00547 1.96042 A114 1.91672 -0.00264 -0.00165 -0.02052 -0.02218 1.89455 A115 1.91513 0.00021 0.00087 0.00599 0.00687 1.92200 A116 1.94506 0.00016 -0.00103 -0.00229 -0.00381 1.94125 A117 1.87745 -0.00033 0.00171 0.00551 0.00712 1.88457 A118 1.86857 -0.00084 0.00061 -0.00227 -0.00166 1.86691 A119 1.91693 -0.00099 -0.00025 -0.00301 -0.00327 1.91367 A120 1.91285 -0.00118 0.00121 -0.00794 -0.00673 1.90613 A121 2.11544 0.00106 0.00310 0.00942 0.01253 2.12796 A122 2.10458 -0.01312 0.00220 0.00238 0.00458 2.10917 A123 2.09950 -0.00477 0.00074 0.01174 0.01248 2.11198 A124 2.27505 -0.01577 0.00032 -0.01172 -0.01141 2.26364 A125 1.80956 0.00025 0.00050 0.00285 0.00334 1.81291 A126 2.01455 -0.00014 -0.00053 -0.00132 -0.00185 2.01270 A127 1.78895 -0.00050 -0.00063 -0.00437 -0.00500 1.78395 A128 2.03054 -0.00023 -0.00024 -0.00057 -0.00081 2.02972 A129 1.77575 -0.00000 -0.00009 -0.00257 -0.00266 1.77309 A130 2.01028 0.00059 0.00096 0.00533 0.00628 2.01657 A131 2.03825 0.00115 0.00086 0.01325 0.01412 2.05236 A132 1.87128 -0.00677 0.00057 -0.00465 -0.00410 1.86718 A133 1.74620 -0.00107 -0.00280 -0.01475 -0.01754 1.72866 A134 1.98372 0.00048 -0.00106 -0.00107 -0.00214 1.98158 A135 2.00960 -0.00317 0.00113 0.00334 0.00450 2.01409 A136 1.78356 0.01003 0.00120 0.00090 0.00206 1.78563 A137 2.05058 -0.00053 0.00037 -0.00079 -0.00042 2.05016 A138 1.75724 0.00386 -0.00173 -0.00106 -0.00279 1.75445 A139 1.73346 0.00431 0.00111 -0.00058 0.00052 1.73399 A140 2.07574 0.00133 -0.00019 -0.00135 -0.00154 2.07420 A141 1.98281 0.00172 -0.00013 0.00547 0.00534 1.98815 A142 1.81613 -0.01113 0.00071 -0.00227 -0.00155 1.81458 D1 3.13484 -0.00025 0.00120 -0.00841 -0.00720 3.12764 D2 -0.02093 -0.00037 0.00101 -0.01164 -0.01063 -0.03156 D3 3.14104 -0.00008 -0.00096 -0.00073 -0.00168 3.13936 D4 0.01359 0.00004 -0.00078 0.00249 0.00173 0.01532 D5 -3.11121 0.00027 -0.00292 0.00850 0.00558 -3.10563 D6 0.02297 -0.00024 0.00078 -0.00429 -0.00351 0.01946 D7 3.10362 0.00009 0.00052 0.00105 0.00157 3.10519 D8 0.24675 -0.00023 0.00679 -0.01497 -0.00817 0.23857 D9 -0.03075 0.00059 -0.00309 0.01350 0.01042 -0.02034 D10 -2.88763 0.00027 0.00318 -0.00252 0.00067 -2.88696 D11 0.03142 0.00003 -0.00198 0.01084 0.00889 0.04031 D12 -3.12015 0.00105 -0.00277 0.03331 0.03055 -3.08960 D13 3.13961 -0.00043 -0.00295 -0.00751 -0.01047 3.12914 D14 -0.01196 0.00059 -0.00373 0.01496 0.01119 -0.00077 D15 -0.03721 -0.00040 0.00209 -0.01978 -0.01770 -0.05491 D16 3.11664 -0.00059 0.00005 -0.01931 -0.01926 3.09738 D17 -3.13609 0.00012 0.00331 0.00356 0.00682 -3.12927 D18 0.01776 -0.00008 0.00127 0.00402 0.00525 0.02302 D19 -0.00623 -0.00022 0.00190 -0.00690 -0.00499 -0.01122 D20 3.09443 -0.00073 0.00072 -0.02927 -0.02851 3.06591 D21 -0.00334 0.00033 0.00046 0.00421 0.00466 0.00131 D22 -3.13282 -0.00090 0.00142 -0.02305 -0.02170 3.12867 D23 0.02419 -0.00069 0.00395 -0.01641 -0.01245 0.01174 D24 2.89658 -0.00204 -0.00248 -0.00295 -0.00541 2.89118 D25 -3.12743 0.00032 0.00316 0.00614 0.00932 -3.11811 D26 -0.25503 -0.00103 -0.00326 0.01959 0.01637 -0.23866 D27 0.01794 0.00037 -0.00091 0.01417 0.01325 0.03119 D28 -3.13540 0.00054 0.00105 0.01369 0.01472 -3.12068 D29 -2.92512 -0.00037 0.00196 -0.02079 -0.01884 -2.94396 D30 -0.36438 -0.00003 -0.00051 -0.02380 -0.02431 -0.38869 D31 0.22885 -0.00056 -0.00011 -0.02029 -0.02040 0.20846 D32 2.78960 -0.00022 -0.00258 -0.02330 -0.02587 2.76373 D33 0.01087 0.00001 -0.00024 0.00643 0.00618 0.01704 D34 3.13949 0.00001 -0.00042 -0.00168 -0.00211 3.13739 D35 -3.12588 -0.00001 0.00121 0.00857 0.00976 -3.11612 D36 0.00274 -0.00001 0.00103 0.00045 0.00148 0.00422 D37 -0.90531 0.00005 -0.00417 -0.01665 -0.02086 -0.92617 D38 1.10434 -0.00027 -0.00481 -0.02052 -0.02532 1.07902 D39 -3.03829 -0.00009 -0.00378 -0.01661 -0.02039 -3.05868 D40 2.23143 0.00007 -0.00562 -0.01878 -0.02444 2.20699 D41 -2.04210 -0.00025 -0.00626 -0.02265 -0.02890 -2.07100 D42 0.09846 -0.00006 -0.00523 -0.01874 -0.02397 0.07449 D43 3.01696 0.00002 0.00393 0.00963 0.01369 3.03065 D44 0.11573 -0.00011 -0.00755 -0.05632 -0.06405 0.05168 D45 -0.11252 0.00002 0.00409 0.01717 0.02134 -0.09119 D46 -3.01376 -0.00011 -0.00739 -0.04879 -0.05640 -3.07015 D47 -0.00811 0.00009 -0.00172 0.00352 0.00173 -0.00638 D48 -3.13084 0.00003 -0.00190 -0.00089 -0.00286 -3.13370 D49 3.12218 -0.00005 0.00008 -0.00095 -0.00095 3.12124 D50 -0.00055 -0.00010 -0.00010 -0.00535 -0.00553 -0.00608 D51 -3.04125 -0.00007 -0.00278 -0.01874 -0.02160 -3.06285 D52 -0.14138 0.00031 0.00809 0.04938 0.05740 -0.08398 D53 0.11134 0.00007 -0.00452 -0.01441 -0.01901 0.09233 D54 3.01121 0.00044 0.00635 0.05371 0.05999 3.07120 D55 3.12489 -0.00025 0.00096 -0.02136 -0.02042 3.10447 D56 -0.03322 0.00085 -0.00767 0.01125 0.00358 -0.02964 D57 -0.03561 -0.00021 0.00112 -0.01704 -0.01591 -0.05152 D58 3.08947 0.00088 -0.00750 0.01557 0.00808 3.09755 D59 -2.21908 0.00017 0.00567 0.02387 0.02956 -2.18953 D60 2.03591 -0.00002 0.00539 0.02204 0.02739 2.06330 D61 -0.09949 0.00018 0.00483 0.02128 0.02606 -0.07342 D62 0.94251 0.00012 0.00550 0.01928 0.02478 0.96729 D63 -1.08568 -0.00006 0.00522 0.01745 0.02261 -1.06307 D64 3.06211 0.00013 0.00466 0.01670 0.02128 3.08339 D65 3.08610 0.00064 0.00442 0.04301 0.04744 3.13353 D66 0.05313 0.00064 -0.01866 -0.02238 -0.04106 0.01208 D67 -0.03947 -0.00042 0.01279 0.01136 0.02416 -0.01531 D68 -3.07244 -0.00042 -0.01029 -0.05403 -0.06433 -3.13677 D69 -0.61958 0.00034 -0.00363 -0.01031 -0.01397 -0.63355 D70 -2.68768 0.00103 -0.00195 -0.01138 -0.01330 -2.70098 D71 1.54034 0.00033 -0.00179 -0.00624 -0.00800 1.53234 D72 1.45624 -0.00004 -0.00417 -0.01220 -0.01640 1.43984 D73 -0.61186 0.00065 -0.00249 -0.01327 -0.01573 -0.62759 D74 -2.66702 -0.00005 -0.00234 -0.00814 -0.01043 -2.67746 D75 -2.81089 -0.00007 -0.00436 -0.01074 -0.01516 -2.82605 D76 1.40420 0.00061 -0.00268 -0.01181 -0.01449 1.38971 D77 -0.65097 -0.00008 -0.00253 -0.00668 -0.00919 -0.66016 D78 -1.76462 -0.00030 -0.00533 -0.00522 -0.01059 -1.77521 D79 0.40272 0.00286 -0.00547 -0.01220 -0.01768 0.38504 D80 2.48684 -0.00189 -0.00596 -0.00627 -0.01225 2.47459 D81 2.44651 0.00165 -0.00517 -0.00118 -0.00641 2.44011 D82 -1.66933 0.00481 -0.00530 -0.00816 -0.01350 -1.68283 D83 0.41478 0.00006 -0.00580 -0.00223 -0.00806 0.40672 D84 0.38009 0.00008 -0.00564 -0.00097 -0.00662 0.37347 D85 2.54743 0.00324 -0.00577 -0.00795 -0.01371 2.53371 D86 -1.65164 -0.00151 -0.00627 -0.00201 -0.00828 -1.65992 D87 -0.85267 0.00040 -0.00313 0.00109 -0.00204 -0.85471 D88 1.33733 0.00033 -0.00249 -0.00171 -0.00413 1.33320 D89 -2.99914 -0.00075 -0.00239 -0.00139 -0.00385 -3.00299 D90 0.56658 -0.00014 -0.00285 -0.00221 -0.00506 0.56152 D91 -1.53123 -0.00025 -0.00224 -0.00365 -0.00592 -1.53715 D92 2.73366 0.00033 -0.00313 0.00187 -0.00126 2.73240 D93 2.56015 0.00026 -0.00396 0.00010 -0.00387 2.55628 D94 0.46234 0.00016 -0.00335 -0.00134 -0.00472 0.45761 D95 -1.55595 0.00074 -0.00424 0.00418 -0.00007 -1.55602 D96 -1.54383 -0.00034 -0.00397 -0.00560 -0.00956 -1.55339 D97 2.64154 -0.00045 -0.00336 -0.00704 -0.01042 2.63113 D98 0.62325 0.00014 -0.00425 -0.00151 -0.00576 0.61749 D99 -2.97397 0.00041 0.00665 0.02857 0.03520 -2.93878 D100 -0.83370 -0.00068 0.00640 0.02743 0.03382 -0.79988 D101 1.26547 0.00053 0.00479 0.01850 0.02328 1.28875 D102 1.31383 -0.00002 0.00584 0.02457 0.03038 1.34422 D103 -2.82908 -0.00111 0.00558 0.02343 0.02901 -2.80007 D104 -0.72991 0.00010 0.00397 0.01451 0.01847 -0.71144 D105 -0.83092 0.00033 0.00680 0.03003 0.03682 -0.79410 D106 1.30936 -0.00076 0.00655 0.02889 0.03544 1.34480 D107 -2.87466 0.00045 0.00494 0.01996 0.02490 -2.84975 D108 2.24057 -0.00022 -0.02287 -0.04365 -0.06652 2.17405 D109 -1.93167 0.00013 -0.02180 -0.04055 -0.06235 -1.99401 D110 0.09828 -0.00027 -0.02162 -0.04364 -0.06527 0.03301 D111 2.76895 0.00004 0.01066 0.01951 0.03023 2.79917 D112 0.64018 -0.00229 0.00677 0.01024 0.01701 0.65719 D113 -1.46205 0.00081 0.01024 0.01954 0.02975 -1.43230 D114 -1.45507 -0.00138 0.00991 0.02149 0.03139 -1.42368 D115 2.69934 -0.00371 0.00602 0.01222 0.01818 2.71752 D116 0.59711 -0.00061 0.00949 0.02152 0.03092 0.62803 D117 0.68251 0.00032 0.01136 0.02250 0.03390 0.71641 D118 -1.44626 -0.00200 0.00747 0.01323 0.02068 -1.42558 D119 2.73469 0.00109 0.01094 0.02253 0.03342 2.76812 D120 1.18935 0.00021 0.01343 0.03155 0.04496 1.23432 D121 -0.98285 0.00101 0.01144 0.02511 0.03646 -0.94640 D122 -2.98485 -0.00033 0.01212 0.03076 0.04299 -2.94186 D123 2.07000 -0.00017 0.00072 -0.01719 -0.01646 2.05354 D124 -0.02829 0.00013 0.00097 -0.01130 -0.01032 -0.03861 D125 -2.16150 -0.00034 0.00286 -0.01381 -0.01095 -2.17245 D126 -2.10841 0.00007 0.00038 -0.01326 -0.01287 -2.12127 D127 2.07649 0.00037 0.00063 -0.00736 -0.00673 2.06977 D128 -0.05672 -0.00010 0.00252 -0.00988 -0.00736 -0.06407 D129 -0.05791 -0.00028 0.00157 -0.01759 -0.01603 -0.07394 D130 -2.15620 0.00002 0.00182 -0.01169 -0.00989 -2.16608 D131 1.99378 -0.00045 0.00371 -0.01421 -0.01051 1.98326 D132 1.57083 0.00021 0.00764 0.00045 0.00809 1.57892 D133 -0.61207 0.00015 0.00818 -0.00197 0.00620 -0.60587 D134 -2.57361 -0.00024 0.00628 -0.00318 0.00310 -2.57051 D135 0.93910 0.00078 0.00250 -0.01038 -0.00790 0.93119 D136 3.05146 0.00226 0.00444 -0.01230 -0.00788 3.04358 D137 -1.10115 -0.00170 0.00376 -0.00626 -0.00251 -1.10367 D138 -1.21812 -0.00094 0.00184 -0.00862 -0.00682 -1.22494 D139 0.89424 0.00054 0.00378 -0.01054 -0.00680 0.88745 D140 3.02481 -0.00341 0.00311 -0.00450 -0.00143 3.02339 D141 3.00283 -0.00019 0.00097 -0.01207 -0.01105 2.99178 D142 -1.16799 0.00129 0.00291 -0.01399 -0.01102 -1.17901 D143 0.96258 -0.00267 0.00224 -0.00794 -0.00565 0.95692 D144 -2.09595 -0.00103 0.01203 0.01538 0.02737 -2.06857 D145 -0.04643 -0.00109 0.01260 0.01682 0.02935 -0.01708 D146 2.09503 -0.00044 0.01438 0.02278 0.03712 2.13215 D147 -2.75055 -0.00027 -0.00901 0.01184 0.00283 -2.74773 D148 1.41726 -0.00097 -0.00852 0.01416 0.00564 1.42290 D149 -0.70894 0.00146 -0.00874 0.01551 0.00676 -0.70218 D150 1.40166 0.00078 -0.00913 0.01563 0.00651 1.40817 D151 -0.71371 0.00008 -0.00863 0.01795 0.00932 -0.70439 D152 -2.83991 0.00251 -0.00886 0.01930 0.01044 -2.82947 D153 -0.62338 -0.00008 -0.00786 0.01946 0.01161 -0.61177 D154 -2.73875 -0.00078 -0.00737 0.02178 0.01442 -2.72433 D155 1.41823 0.00166 -0.00759 0.02312 0.01554 1.43377 D156 -1.29000 0.00019 -0.00290 -0.02431 -0.02727 -1.31727 D157 0.73062 -0.00023 -0.00177 -0.02066 -0.02246 0.70815 D158 2.87511 0.00028 -0.00303 -0.02924 -0.03229 2.84281 D159 -3.02009 -0.00030 -0.01896 -0.02367 -0.04265 -3.06274 D160 0.45452 0.00015 -0.01140 -0.04206 -0.05347 0.40105 D161 -0.86140 0.00091 -0.01617 -0.01599 -0.03206 -0.89346 D162 2.61321 0.00136 -0.00861 -0.03438 -0.04288 2.57033 D163 1.18648 -0.00070 -0.01986 -0.02393 -0.04389 1.14259 D164 -1.62209 -0.00025 -0.01230 -0.04232 -0.05471 -1.67680 D165 1.71122 0.00124 -0.01445 -0.02597 -0.04047 1.67075 D166 -0.34945 0.00098 -0.01410 -0.02534 -0.03936 -0.38881 D167 -2.52301 0.00242 -0.01235 -0.02508 -0.03745 -2.56046 D168 -3.09064 0.00022 0.00263 0.05608 0.05868 -3.03196 D169 0.30022 -0.00022 -0.00907 -0.01391 -0.02295 0.27727 D170 -0.99523 0.00027 0.00358 0.05282 0.05640 -0.93884 D171 2.39563 -0.00017 -0.00811 -0.01717 -0.02523 2.37040 D172 1.10856 -0.00001 0.00151 0.05347 0.05493 1.16349 D173 -1.78376 -0.00045 -0.01018 -0.01653 -0.02670 -1.81046 D174 1.59850 0.00044 0.00117 0.02075 0.02192 1.62042 D175 -0.42074 0.00039 -0.00071 0.01928 0.01859 -0.40215 D176 -2.62743 0.00053 0.00064 0.01861 0.01926 -2.60817 D177 2.62614 0.00554 0.01472 0.04890 0.06363 2.68977 D178 0.57578 0.00417 0.01452 0.05376 0.06827 0.64405 D179 -1.57826 0.01081 0.01396 0.04898 0.06293 -1.51533 D180 -2.13468 -0.00254 0.00117 -0.04115 -0.03998 -2.17466 D181 -0.07027 -0.00121 0.00060 -0.04259 -0.04200 -0.11226 D182 2.06410 -0.00482 0.00193 -0.04159 -0.03966 2.02445 D183 2.74255 -0.00010 -0.00564 -0.00683 -0.01247 2.73008 D184 0.50129 0.00010 -0.00537 -0.00745 -0.01282 0.48847 D185 -1.69799 -0.00019 -0.00579 -0.01011 -0.01591 -1.71390 D186 -1.52680 -0.00020 0.00068 0.00441 0.00509 -1.52171 D187 0.70458 -0.00035 0.00023 0.00460 0.00483 0.70941 D188 2.90376 0.00026 0.00124 0.00907 0.01031 2.91408 D189 1.52575 -0.00154 -0.04498 -0.16083 -0.20578 1.31997 D190 -0.72275 0.00294 -0.04472 -0.16583 -0.21053 -0.93328 D191 -2.57675 -0.00566 -0.04514 -0.16001 -0.20521 -2.78196 D192 -0.15304 -0.00020 -0.01493 -0.00538 -0.02031 -0.17335 D193 -2.43551 -0.00487 -0.01347 -0.00214 -0.01561 -2.45112 D194 1.99160 0.00480 -0.01410 0.00060 -0.01349 1.97811 D195 -2.89041 -0.00119 -0.00702 -0.03050 -0.03753 -2.92794 D196 -1.02172 -0.00107 -0.00669 -0.02948 -0.03617 -1.05789 D197 1.19072 -0.00101 -0.00648 -0.02886 -0.03533 1.15539 D198 1.71379 0.00040 -0.02012 0.00051 -0.01962 1.69417 D199 -0.56563 0.00417 -0.02093 -0.01254 -0.03346 -0.59909 D200 -2.74194 0.00096 -0.02254 -0.01665 -0.03919 -2.78113 D201 2.89729 0.00280 0.01289 -0.02445 -0.01156 2.88573 D202 0.63073 -0.00082 0.01405 -0.02151 -0.00747 0.62326 D203 -1.59623 0.00575 0.01373 -0.02595 -0.01221 -1.60845 D204 -2.64058 0.00168 -0.00590 -0.01832 -0.02422 -2.66480 D205 -0.44033 0.00058 -0.00619 -0.01050 -0.01669 -0.45703 D206 1.71870 0.00646 -0.00601 -0.00929 -0.01530 1.70340 D207 -2.97415 -0.00210 -0.00253 0.03915 0.03661 -2.93754 D208 -0.78192 0.00098 -0.00143 0.04064 0.03922 -0.74270 D209 1.50129 -0.00490 -0.00120 0.04096 0.03976 1.54105 Item Value Threshold Converged? Maximum Force 0.015769 0.002500 NO RMS Force 0.002026 0.001667 NO Maximum Displacement 0.325350 0.010000 NO RMS Displacement 0.070056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.069115 -4.614520 -3.647028 2 1 0 -1.925375 -0.554238 1.355069 3 1 0 7.569595 -0.112233 3.453603 4 1 0 5.253732 0.210853 2.770029 5 1 0 5.988179 -1.327845 -1.057022 6 1 0 9.160322 -0.377297 1.472901 7 1 0 8.691221 -1.981003 2.005024 8 1 0 -5.798551 1.536148 0.529523 9 1 0 2.854728 0.878189 2.791087 10 1 0 -4.207779 -0.138938 1.243378 11 1 0 3.455680 -1.388179 2.316080 12 1 0 -4.664160 1.880910 -2.008704 13 1 0 1.916751 1.106634 -0.104248 14 1 0 -4.348639 -1.402801 -1.544669 15 1 0 3.943743 -0.835312 -0.475881 16 1 0 -4.181056 3.481664 -0.208060 17 1 0 -3.237029 2.274354 0.698021 18 1 0 3.369455 3.234704 1.494045 19 1 0 1.602503 3.050463 1.655249 20 1 0 1.778391 -4.652378 -1.429042 21 1 0 1.705278 -3.433570 -0.196662 22 1 0 10.394616 -2.423457 -1.438274 23 1 0 10.263118 -1.846097 0.192713 24 1 0 -7.240009 0.258589 -0.629962 25 1 0 0.406572 0.768325 1.607537 26 1 0 1.221098 -1.554895 1.116949 27 6 0 -1.733468 -4.084181 -2.758649 28 6 0 -1.751456 -1.319965 0.613451 29 6 0 -0.855732 -2.854824 -0.571791 30 6 0 -2.088365 -2.600691 -1.168867 31 6 0 -0.025525 -3.796090 -1.223372 32 6 0 7.256885 -0.435274 2.465505 33 6 0 5.978758 -0.256068 2.113859 34 6 0 6.381282 -1.111799 -0.070431 35 6 0 7.689679 -1.330841 0.185688 36 6 0 8.489888 -1.872287 -0.943251 37 6 0 8.290942 -1.055035 1.553662 38 6 0 -5.441085 0.864817 -0.264680 39 6 0 2.325730 0.471899 1.916070 40 6 0 -4.761645 -0.397298 0.334722 41 6 0 3.022866 -0.839282 1.469967 42 6 0 -4.287184 1.495209 -1.057722 43 6 0 2.602685 1.386043 0.708494 44 6 0 -3.809973 -0.829628 -0.785438 45 6 0 4.125924 -0.347689 0.487120 46 6 0 -3.542592 2.599504 -0.302874 47 6 0 2.463620 2.865557 1.007603 48 7 0 -2.588603 -3.178153 -2.262739 49 7 0 -0.512010 -4.414478 -2.320575 50 7 0 -0.672968 -2.049226 0.543332 51 7 0 -2.675359 -1.605275 -0.386923 52 7 0 5.481799 -0.636097 0.857866 53 7 0 1.218008 -4.106235 -0.787984 54 7 0 9.827618 -2.050273 -0.691936 55 8 0 -7.359078 -2.836894 1.824902 56 8 0 -6.281216 -0.840983 2.936947 57 8 0 -0.861198 1.230591 -2.079963 58 8 0 1.485227 5.367918 -1.737846 59 8 0 8.014376 -2.145328 -2.045926 60 8 0 -8.006549 -0.449899 0.992920 61 8 0 -0.726674 1.754532 0.497243 62 8 0 0.267793 5.083133 0.573523 63 8 0 -3.355974 0.421107 -1.346719 64 8 0 3.950190 1.078189 0.365015 65 8 0 -6.468922 0.537684 -1.165382 66 8 0 0.970844 0.286404 2.247112 67 8 0 2.128224 -1.657476 0.745189 68 8 0 -5.635811 -1.490853 0.622538 69 8 0 -2.389260 3.027138 -1.040796 70 8 0 2.320581 3.627885 -0.225574 71 8 0 0.067036 3.365993 -1.397504 72 15 0 -6.935235 -1.317607 1.548224 73 15 0 -0.972373 2.266039 -0.878536 74 15 0 0.986530 4.434911 -0.539908 75 1 0 -8.070938 -3.119991 1.227054 76 1 0 -6.944233 -0.494815 3.557706 77 1 0 -1.670934 0.661834 -2.081302 78 1 0 1.105505 6.257345 -1.648943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0850317 0.0296012 0.0249982 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.6979359703 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65014363 A.U. after 12 cycles Convg = 0.7383D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012392168 RMS 0.001280439 Step number 77 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.73D-01 RLast= 5.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.21029 0.00252 0.00294 0.00311 0.00469 Eigenvalues --- 0.00490 0.00714 0.00757 0.00826 0.00999 Eigenvalues --- 0.01108 0.01322 0.01400 0.01506 0.01650 Eigenvalues --- 0.01842 0.01891 0.01983 0.02071 0.02157 Eigenvalues --- 0.02229 0.02254 0.02290 0.02334 0.02397 Eigenvalues --- 0.02442 0.02501 0.02587 0.02622 0.02670 Eigenvalues --- 0.02726 0.02859 0.02952 0.03126 0.03169 Eigenvalues --- 0.03359 0.03475 0.03526 0.03677 0.03780 Eigenvalues --- 0.03965 0.04068 0.04246 0.04400 0.04493 Eigenvalues --- 0.04825 0.04878 0.05032 0.05050 0.05128 Eigenvalues --- 0.05179 0.05254 0.05344 0.05458 0.05489 Eigenvalues --- 0.05640 0.05704 0.05790 0.05839 0.05885 Eigenvalues --- 0.06043 0.06139 0.06152 0.06355 0.06638 Eigenvalues --- 0.06708 0.07038 0.07121 0.07160 0.07691 Eigenvalues --- 0.07972 0.08493 0.08558 0.08765 0.08901 Eigenvalues --- 0.09993 0.10221 0.10947 0.11134 0.11506 Eigenvalues --- 0.11991 0.12061 0.12837 0.13713 0.14207 Eigenvalues --- 0.14332 0.14549 0.14637 0.14936 0.15293 Eigenvalues --- 0.15381 0.15395 0.15743 0.15926 0.15961 Eigenvalues --- 0.15966 0.15987 0.16000 0.16007 0.16019 Eigenvalues --- 0.16053 0.16057 0.16121 0.16391 0.16542 Eigenvalues --- 0.16822 0.17130 0.17253 0.17550 0.18500 Eigenvalues --- 0.18917 0.19413 0.19813 0.20127 0.20454 Eigenvalues --- 0.20610 0.20951 0.21221 0.21455 0.21815 Eigenvalues --- 0.22079 0.22195 0.22761 0.23087 0.23404 Eigenvalues --- 0.23561 0.23574 0.23927 0.24363 0.24908 Eigenvalues --- 0.24967 0.25089 0.25150 0.25207 0.25541 Eigenvalues --- 0.25639 0.26048 0.26308 0.26525 0.27013 Eigenvalues --- 0.27476 0.28090 0.28361 0.28753 0.29030 Eigenvalues --- 0.30056 0.33162 0.33840 0.33931 0.34045 Eigenvalues --- 0.34113 0.34149 0.34243 0.34249 0.34307 Eigenvalues --- 0.34346 0.34350 0.34404 0.34472 0.34512 Eigenvalues --- 0.34623 0.34694 0.35231 0.36637 0.36783 Eigenvalues --- 0.37133 0.38590 0.39282 0.39858 0.40050 Eigenvalues --- 0.40824 0.41648 0.42134 0.43036 0.43385 Eigenvalues --- 0.43752 0.44331 0.44625 0.47980 0.48425 Eigenvalues --- 0.48599 0.49212 0.49652 0.50077 0.50762 Eigenvalues --- 0.50845 0.51060 0.51368 0.51757 0.52811 Eigenvalues --- 0.52858 0.53210 0.53459 0.55394 0.55720 Eigenvalues --- 0.55915 0.56429 0.56794 0.57680 0.59333 Eigenvalues --- 0.60870 0.60986 0.61118 0.61494 0.62457 Eigenvalues --- 0.63248 0.65639 0.71326 0.73886 0.76606 Eigenvalues --- 0.76804 0.77369 0.79661 0.85545 0.91018 Eigenvalues --- 0.92988 0.94639 0.95808 0.97210 0.99107 Eigenvalues --- 0.99456 1.00144 1.00643 1.01194 1.01275 Eigenvalues --- 1.99544 5.40560 18.691221000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.210286 Eigenvector: 1 R1 -0.00532 R2 -0.00021 R3 -0.00751 R4 -0.00708 R5 -0.00341 R6 0.00316 R7 -0.00140 R8 0.00726 R9 -0.01332 R10 0.00113 R11 0.00717 R12 -0.00089 R13 0.00362 R14 0.00256 R15 -0.00211 R16 0.00143 R17 0.00033 R18 -0.00183 R19 0.00211 R20 -0.00328 R21 -0.00667 R22 -0.00730 R23 -0.00722 R24 0.00150 R25 -0.00619 R26 -0.01897 R27 -0.00020 R28 0.00404 R29 0.00326 R30 0.00073 R31 0.00017 R32 -0.00731 R33 -0.01028 R34 0.00352 R35 -0.01196 R36 0.00008 R37 0.00341 R38 0.00344 R39 0.00332 R40 -0.01241 R41 -0.00266 R42 -0.00979 R43 -0.00797 R44 0.00215 R45 -0.00364 R46 0.00311 R47 0.01618 R48 -0.01385 R49 -0.00644 R50 -0.01703 R51 0.00557 R52 -0.04728 R53 0.01681 R54 -0.00693 R55 0.00159 R56 0.01501 R57 -0.02432 R58 -0.00453 R59 -0.02815 R60 -0.01091 R61 0.00251 R62 -0.00271 R63 -0.02602 R64 0.01586 R65 -0.02224 R66 0.01435 R67 -0.00461 R68 -0.00446 R69 -0.00729 R70 -0.00867 R71 0.00855 R72 -0.00926 R73 -0.00358 R74 -0.00883 R75 -0.00159 R76 -0.01027 R77 -0.00297 R78 0.01027 R79 -0.00428 R80 -0.01049 R81 0.02472 R82 0.02007 A1 -0.00054 A2 -0.00170 A3 0.00147 A4 -0.00598 A5 0.01148 A6 -0.00651 A7 0.00704 A8 0.00558 A9 -0.01537 A10 -0.00799 A11 -0.00514 A12 0.01328 A13 0.00041 A14 -0.01402 A15 0.01377 A16 0.00369 A17 0.00136 A18 -0.00509 A19 0.00206 A20 0.00543 A21 -0.00770 A22 0.01679 A23 -0.01336 A24 -0.00373 A25 0.00605 A26 -0.00664 A27 0.00047 A28 0.00607 A29 -0.00406 A30 -0.00205 A31 0.00197 A32 -0.00354 A33 -0.00244 A34 -0.00070 A35 -0.00215 A36 0.00649 A37 -0.00581 A38 -0.01225 A39 0.00640 A40 0.00204 A41 0.02273 A42 -0.01419 A43 0.01420 A44 0.01761 A45 -0.04849 A46 -0.01735 A47 0.00335 A48 0.03466 A49 0.02720 A50 0.02028 A51 0.00395 A52 -0.02087 A53 -0.03493 A54 0.00470 A55 -0.00122 A56 -0.01540 A57 0.00413 A58 -0.01732 A59 0.02651 A60 0.00227 A61 0.00194 A62 0.01297 A63 -0.01032 A64 0.00293 A65 -0.00011 A66 -0.00893 A67 -0.02584 A68 -0.00749 A69 0.00230 A70 0.00101 A71 0.01237 A72 0.01830 A73 -0.01777 A74 -0.00796 A75 0.03225 A76 0.06187 A77 -0.00010 A78 -0.06847 A79 -0.02145 A80 -0.01867 A81 0.01494 A82 0.00318 A83 0.02259 A84 0.00037 A85 0.00007 A86 0.00368 A87 0.04870 A88 -0.00497 A89 -0.01760 A90 -0.02676 A91 0.00226 A92 0.01099 A93 -0.04940 A94 -0.04607 A95 0.01593 A96 0.06627 A97 0.00167 A98 -0.00414 A99 -0.00040 A100 0.00714 A101 -0.02256 A102 0.01083 A103 0.01617 A104 0.00728 A105 -0.01997 A106 -0.00968 A107 -0.00076 A108 -0.02190 A109 -0.00022 A110 0.00032 A111 0.00103 A112 0.00644 A113 0.00725 A114 0.00845 A115 -0.00775 A116 -0.00085 A117 -0.03894 A118 0.01782 A119 -0.02262 A120 0.06565 A121 -0.00091 A122 -0.07935 A123 0.06498 A124 0.04561 A125 0.01954 A126 -0.00629 A127 -0.01599 A128 -0.01210 A129 0.00615 A130 0.01029 A131 -0.02039 A132 0.02607 A133 0.01381 A134 -0.01394 A135 0.04118 A136 -0.04677 A137 0.00270 A138 -0.04931 A139 -0.02454 A140 -0.00131 A141 -0.03815 A142 0.11764 D1 0.02282 D2 -0.03328 D3 -0.02612 D4 0.02977 D5 0.02446 D6 -0.04400 D7 -0.04788 D8 -0.03318 D9 0.01893 D10 0.03362 D11 0.01726 D12 0.00391 D13 -0.02877 D14 -0.04211 D15 -0.02156 D16 -0.04003 D17 0.03602 D18 0.01755 D19 0.05313 D20 -0.00198 D21 0.00817 D22 0.02426 D23 0.01485 D24 -0.00584 D25 0.00162 D26 -0.01908 D27 0.00111 D28 0.01869 D29 0.05084 D30 -0.00654 D31 0.03222 D32 -0.02516 D33 0.00088 D34 -0.01119 D35 0.00805 D36 -0.00402 D37 0.01255 D38 0.01252 D39 0.01372 D40 0.00539 D41 0.00536 D42 0.00657 D43 -0.01192 D44 -0.03403 D45 -0.00068 D46 -0.02279 D47 0.02068 D48 0.02941 D49 -0.00579 D50 0.00294 D51 -0.02417 D52 0.00062 D53 0.00136 D54 0.02615 D55 -0.00361 D56 0.00205 D57 -0.01248 D58 -0.00683 D59 -0.00421 D60 -0.00380 D61 -0.00593 D62 0.00506 D63 0.00547 D64 0.00334 D65 0.03230 D66 -0.03387 D67 0.02681 D68 -0.03937 D69 0.01696 D70 -0.00764 D71 0.01784 D72 0.00125 D73 -0.02335 D74 0.00212 D75 -0.00441 D76 -0.02900 D77 -0.00353 D78 0.00084 D79 0.02150 D80 0.01205 D81 0.01199 D82 0.03265 D83 0.02320 D84 -0.00885 D85 0.01181 D86 0.00237 D87 -0.04829 D88 -0.03343 D89 -0.02732 D90 0.01367 D91 0.04335 D92 0.03814 D93 0.03063 D94 0.06031 D95 0.05510 D96 0.06305 D97 0.09272 D98 0.08752 D99 -0.05392 D100 -0.08211 D101 -0.05128 D102 -0.06838 D103 -0.09658 D104 -0.06575 D105 -0.07925 D106 -0.10744 D107 -0.07662 D108 -0.19564 D109 -0.20945 D110 -0.20526 D111 -0.04059 D112 -0.06222 D113 -0.01137 D114 -0.01116 D115 -0.03279 D116 0.01806 D117 -0.06036 D118 -0.08199 D119 -0.03115 D120 -0.01137 D121 -0.02482 D122 0.01820 D123 -0.05301 D124 -0.01497 D125 -0.03488 D126 -0.07274 D127 -0.03470 D128 -0.05461 D129 -0.05003 D130 -0.01199 D131 -0.03190 D132 0.05842 D133 0.03760 D134 0.04342 D135 0.09247 D136 0.09179 D137 0.04661 D138 0.07771 D139 0.07703 D140 0.03185 D141 0.08217 D142 0.08149 D143 0.03631 D144 -0.00471 D145 -0.00768 D146 -0.00932 D147 0.11692 D148 0.13687 D149 0.10295 D150 0.15542 D151 0.17536 D152 0.14144 D153 0.12686 D154 0.14681 D155 0.11289 D156 0.03850 D157 0.01621 D158 0.03404 D159 -0.10702 D160 -0.08783 D161 -0.09270 D162 -0.07351 D163 -0.10314 D164 -0.08395 D165 -0.01691 D166 -0.01125 D167 -0.04810 D168 0.08687 D169 0.06061 D170 0.04736 D171 0.02110 D172 0.07968 D173 0.05342 D174 0.02154 D175 0.02687 D176 0.00787 D177 -0.08885 D178 -0.10663 D179 -0.07008 D180 -0.10257 D181 -0.11928 D182 -0.12263 D183 0.00728 D184 0.01178 D185 0.01453 D186 -0.00734 D187 -0.00807 D188 0.00227 D189 0.03030 D190 0.04239 D191 0.08110 D192 -0.10769 D193 -0.06628 D194 -0.17179 D195 0.11068 D196 0.12869 D197 0.12429 D198 0.05782 D199 0.07417 D200 0.06345 D201 0.18120 D202 0.22135 D203 0.16949 D204 0.07907 D205 0.08627 D206 0.05920 D207 -0.04190 D208 -0.07487 D209 -0.00950 Cosine: 0.958 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.86539 0.13461 Cosine: 0.958 > 0.500 Length: 1.044 GDIIS step was calculated using 2 of the last 77 vectors. Iteration 1 RMS(Cart)= 0.06927810 RMS(Int)= 0.00068175 Iteration 2 RMS(Cart)= 0.00240013 RMS(Int)= 0.00003730 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00003730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003730 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05549 0.00017 -0.00004 0.00056 0.00051 2.05601 R2 2.04106 -0.00011 -0.00012 0.00004 -0.00008 2.04099 R3 2.05145 0.00038 -0.00004 0.00080 0.00075 2.05220 R4 2.04775 -0.00003 -0.00017 0.00088 0.00072 2.04847 R5 2.04804 0.00059 0.00012 0.00035 0.00047 2.04850 R6 2.08870 -0.00015 -0.00022 0.00031 0.00009 2.08879 R7 2.08844 0.00016 0.00019 0.00001 0.00020 2.08864 R8 2.07803 0.00021 -0.00008 0.00089 0.00081 2.07884 R9 2.07918 0.00045 0.00009 0.00075 0.00083 2.08002 R10 2.06938 -0.00011 0.00003 -0.00034 -0.00031 2.06907 R11 2.07399 0.00040 -0.00017 0.00173 0.00156 2.07555 R12 2.06598 0.00016 -0.00002 0.00095 0.00093 2.06691 R13 2.07795 0.00019 0.00013 -0.00096 -0.00083 2.07711 R14 2.06588 -0.00009 -0.00001 0.00001 0.00000 2.06588 R15 2.06866 0.00011 0.00034 -0.00097 -0.00063 2.06803 R16 2.06563 0.00023 0.00023 -0.00039 -0.00017 2.06546 R17 2.07085 -0.00028 -0.00015 -0.00065 -0.00080 2.07005 R18 2.06442 -0.00006 -0.00006 0.00006 0.00001 2.06442 R19 2.06591 0.00003 -0.00014 0.00065 0.00051 2.06642 R20 1.91158 -0.00007 -0.00013 0.00013 0.00000 1.91158 R21 1.92675 -0.00040 -0.00019 -0.00017 -0.00035 1.92640 R22 1.90645 0.00024 -0.00001 0.00073 0.00072 1.90717 R23 1.90286 0.00009 -0.00005 0.00089 0.00084 1.90370 R24 1.85072 0.00060 0.00001 0.00139 0.00140 1.85212 R25 1.85126 -0.00031 0.00001 -0.00110 -0.00110 1.85017 R26 1.86270 -0.00052 0.00011 0.00039 0.00050 1.86321 R27 2.53397 0.00002 -0.00002 -0.00035 -0.00037 2.53361 R28 2.53038 0.00023 -0.00012 0.00084 0.00072 2.53110 R29 2.46381 0.00023 -0.00012 0.00160 0.00148 2.46529 R30 2.62920 0.00007 0.00037 -0.00385 -0.00347 2.62572 R31 2.63240 0.00104 0.00015 0.00040 0.00055 2.63295 R32 2.67233 -0.00030 -0.00007 0.00036 0.00029 2.67262 R33 2.62249 -0.00002 0.00050 -0.00247 -0.00198 2.62051 R34 2.52139 0.00025 -0.00004 0.00097 0.00093 2.52232 R35 2.63673 -0.00020 0.00002 -0.00127 -0.00125 2.63548 R36 2.55143 -0.00028 -0.00015 -0.00001 -0.00016 2.55127 R37 2.55786 -0.00003 0.00027 -0.00201 -0.00174 2.55612 R38 2.52784 -0.00019 -0.00012 0.00052 0.00039 2.52824 R39 2.85645 -0.00021 -0.00035 0.00112 0.00072 2.85717 R40 2.65162 0.00069 0.00125 -0.00463 -0.00334 2.64828 R41 2.55321 -0.00038 -0.00024 0.00076 0.00053 2.55374 R42 2.60282 0.00127 0.00068 -0.00197 -0.00125 2.60157 R43 2.80801 -0.00060 0.00011 -0.00207 -0.00195 2.80605 R44 2.87148 0.00015 -0.00003 0.00021 0.00013 2.87161 R45 2.59406 0.00068 -0.00056 0.00464 0.00408 2.59814 R46 2.32717 -0.00028 0.00010 -0.00071 -0.00061 2.32656 R47 2.93599 -0.00012 -0.00106 0.00243 0.00137 2.93736 R48 2.90170 0.00136 0.00101 -0.00056 0.00044 2.90214 R49 2.65554 -0.00028 0.00072 -0.00309 -0.00237 2.65317 R50 2.93011 -0.00060 -0.00015 -0.00234 -0.00248 2.92763 R51 2.90957 -0.00051 0.00013 -0.00124 -0.00109 2.90847 R52 2.65889 0.00076 0.00030 -0.00104 -0.00074 2.65815 R53 2.89526 0.00002 0.00061 -0.00145 -0.00084 2.89442 R54 2.70096 0.00150 0.00026 0.00189 0.00215 2.70311 R55 2.94239 0.00068 0.00107 -0.00246 -0.00139 2.94100 R56 2.66922 0.00088 0.00030 0.00039 0.00069 2.66991 R57 2.89300 -0.00122 -0.00158 0.00121 -0.00037 2.89262 R58 2.74132 -0.00005 -0.00063 -0.00134 -0.00198 2.73934 R59 2.86452 0.00110 0.00032 0.00162 0.00194 2.86646 R60 2.69147 -0.00064 -0.00059 0.00164 0.00105 2.69251 R61 2.70422 0.00158 0.00064 -0.00006 0.00058 2.70480 R62 2.72899 -0.00141 -0.00082 -0.00129 -0.00210 2.72689 R63 2.71163 0.00149 0.00035 0.00090 0.00125 2.71288 R64 2.72469 -0.00024 -0.00091 0.00268 0.00175 2.72645 R65 2.71067 0.00217 0.00018 0.00470 0.00489 2.71556 R66 2.75299 -0.00145 0.00078 -0.00437 -0.00359 2.74941 R67 3.02617 -0.00015 0.00038 -0.00159 -0.00121 3.02496 R68 1.83635 0.00059 0.00009 0.00022 0.00031 1.83667 R69 3.03739 -0.00019 0.00017 -0.00066 -0.00049 3.03690 R70 1.83680 0.00034 0.00008 0.00005 0.00013 1.83693 R71 3.00457 0.00040 0.00028 0.00103 0.00131 3.00588 R72 1.86993 -0.00451 -0.00017 -0.00819 -0.00836 1.86157 R73 3.02017 0.00161 -0.00033 0.00433 0.00400 3.02417 R74 1.83525 0.00016 0.00016 -0.00045 -0.00029 1.83495 R75 2.80864 0.00092 -0.00019 0.00191 0.00172 2.81036 R76 2.81231 0.00114 -0.00020 -0.00081 -0.00101 2.81130 R77 2.78791 0.00005 -0.00007 0.00069 0.00063 2.78854 R78 3.03265 -0.00167 0.00061 -0.00600 -0.00539 3.02725 R79 3.05480 -0.00305 0.00060 -0.00773 -0.00713 3.04767 R80 3.00567 -0.00041 0.00041 -0.00108 -0.00067 3.00500 R81 3.02332 0.00164 -0.00154 0.01430 0.01276 3.03608 R82 3.11863 -0.00117 0.00079 -0.00404 -0.00325 3.11538 A1 2.02050 -0.00009 -0.00006 -0.00003 -0.00009 2.02042 A2 2.01354 0.00003 0.00016 -0.00068 -0.00051 2.01303 A3 2.24902 0.00006 -0.00010 0.00069 0.00059 2.24961 A4 2.17325 -0.00032 -0.00021 0.00009 -0.00013 2.17312 A5 2.13194 -0.00047 -0.00023 0.00049 0.00025 2.13219 A6 1.97788 0.00079 0.00045 -0.00067 -0.00021 1.97767 A7 2.03021 -0.00015 -0.00006 -0.00024 -0.00031 2.02990 A8 1.93376 0.00034 -0.00026 0.00096 0.00069 1.93445 A9 2.31762 -0.00020 0.00044 -0.00152 -0.00109 2.31653 A10 2.21955 -0.00007 -0.00007 -0.00016 -0.00022 2.21933 A11 1.83610 -0.00018 0.00045 -0.00176 -0.00129 1.83481 A12 2.22746 0.00025 -0.00039 0.00186 0.00148 2.22894 A13 2.05755 0.00016 0.00011 0.00021 0.00032 2.05787 A14 2.14559 -0.00051 0.00024 -0.00196 -0.00172 2.14387 A15 2.08000 0.00035 -0.00036 0.00177 0.00141 2.08141 A16 2.06535 0.00031 -0.00005 0.00162 0.00158 2.06694 A17 2.06465 0.00016 0.00042 -0.00129 -0.00086 2.06379 A18 2.15315 -0.00046 -0.00037 -0.00034 -0.00073 2.15242 A19 2.13866 -0.00101 -0.00085 0.00028 -0.00061 2.13805 A20 2.00617 0.00030 0.00010 0.00053 0.00059 2.00676 A21 2.13817 0.00070 0.00077 -0.00088 -0.00004 2.13813 A22 2.08461 -0.00023 -0.00004 -0.00114 -0.00123 2.08338 A23 2.03254 0.00036 0.00010 0.00164 0.00169 2.03424 A24 2.16596 -0.00013 -0.00005 -0.00046 -0.00043 2.16553 A25 2.02256 0.00027 0.00035 -0.00082 -0.00046 2.02210 A26 2.12283 0.00020 0.00051 -0.00122 -0.00073 2.12210 A27 2.13771 -0.00047 -0.00088 0.00213 0.00125 2.13896 A28 2.01856 -0.00001 0.00002 -0.00043 -0.00041 2.01814 A29 2.15692 0.00003 -0.00010 0.00089 0.00079 2.15770 A30 2.10769 -0.00002 0.00007 -0.00042 -0.00035 2.10734 A31 1.83249 0.00001 0.00012 -0.00143 -0.00132 1.83117 A32 1.90790 -0.00005 0.00055 -0.00001 0.00056 1.90845 A33 1.93558 -0.00004 -0.00014 0.00003 -0.00009 1.93550 A34 1.92297 -0.00016 0.00026 -0.00271 -0.00242 1.92055 A35 1.93791 -0.00013 -0.00057 0.00227 0.00173 1.93964 A36 1.92496 0.00035 -0.00019 0.00164 0.00137 1.92633 A37 1.93848 -0.00066 0.00043 -0.00336 -0.00294 1.93554 A38 1.94621 0.00046 0.00010 0.00132 0.00141 1.94762 A39 1.94687 -0.00006 -0.00038 0.00221 0.00183 1.94870 A40 1.77637 -0.00058 0.00004 -0.00273 -0.00268 1.77369 A41 1.95847 0.00106 0.00002 0.00268 0.00270 1.96117 A42 1.89040 -0.00022 -0.00017 -0.00043 -0.00060 1.88980 A43 1.90170 0.00017 -0.00048 0.00022 -0.00026 1.90145 A44 1.89443 0.00013 0.00017 0.00093 0.00112 1.89555 A45 1.90133 0.00012 -0.00056 0.00054 -0.00003 1.90130 A46 1.76761 0.00003 -0.00038 0.00142 0.00102 1.76863 A47 1.97051 -0.00044 0.00068 -0.00125 -0.00056 1.96995 A48 2.02197 0.00001 0.00054 -0.00171 -0.00117 2.02080 A49 1.92800 -0.00064 -0.00049 -0.00133 -0.00182 1.92618 A50 1.93807 -0.00031 -0.00013 0.00015 0.00002 1.93809 A51 1.89944 -0.00001 0.00021 -0.00322 -0.00300 1.89644 A52 1.79138 0.00032 0.00085 -0.00286 -0.00201 1.78937 A53 2.01723 0.00038 -0.00089 0.00552 0.00462 2.02186 A54 1.88729 0.00027 0.00050 0.00188 0.00238 1.88966 A55 1.95889 -0.00001 -0.00013 0.00059 0.00048 1.95937 A56 1.94460 0.00028 0.00043 -0.00117 -0.00073 1.94387 A57 1.93442 0.00001 -0.00059 0.00489 0.00430 1.93872 A58 1.80610 -0.00023 -0.00092 0.00267 0.00170 1.80780 A59 1.93124 0.00006 0.00047 -0.00279 -0.00231 1.92893 A60 1.88357 -0.00013 0.00078 -0.00471 -0.00391 1.87966 A61 1.91237 -0.00076 -0.00020 -0.00271 -0.00292 1.90944 A62 1.91997 0.00150 0.00128 -0.00343 -0.00215 1.91782 A63 1.88523 0.00110 -0.00014 0.00406 0.00393 1.88916 A64 1.98994 0.00003 -0.00079 -0.00070 -0.00149 1.98845 A65 1.85595 0.00001 0.00008 0.00293 0.00301 1.85896 A66 1.89664 -0.00187 -0.00026 0.00042 0.00016 1.89681 A67 1.89296 -0.00043 0.00013 0.00482 0.00495 1.89792 A68 1.91413 -0.00014 -0.00041 0.00270 0.00229 1.91642 A69 1.93586 -0.00030 -0.00126 -0.00049 -0.00176 1.93410 A70 1.99131 0.00015 0.00090 -0.00829 -0.00736 1.98395 A71 1.80390 0.00057 -0.00045 0.00339 0.00290 1.80680 A72 1.92341 0.00015 0.00102 -0.00207 -0.00104 1.92237 A73 1.92799 0.00003 -0.00019 -0.00066 -0.00085 1.92713 A74 1.87538 0.00098 -0.00076 0.00053 -0.00021 1.87517 A75 1.91672 0.00019 -0.00033 0.00629 0.00596 1.92268 A76 2.02844 -0.00092 -0.00081 0.00264 0.00184 2.03028 A77 1.80806 0.00041 0.00097 -0.00092 0.00006 1.80812 A78 1.90543 -0.00070 0.00119 -0.00764 -0.00646 1.89897 A79 1.87209 -0.00010 -0.00022 0.00305 0.00283 1.87492 A80 1.87027 0.00030 0.00074 -0.00123 -0.00050 1.86977 A81 1.92381 -0.00040 -0.00066 -0.00020 -0.00085 1.92296 A82 2.02957 0.00022 0.00006 0.00123 0.00131 2.03089 A83 1.85390 0.00010 0.00027 -0.00033 -0.00012 1.85378 A84 1.91326 -0.00016 -0.00026 -0.00244 -0.00267 1.91059 A85 1.89980 0.00033 0.00006 0.00330 0.00336 1.90316 A86 1.91859 0.00224 -0.00003 0.00000 -0.00003 1.91856 A87 1.84799 -0.00110 0.00104 -0.00089 0.00016 1.84815 A88 1.95189 -0.00340 -0.00008 -0.00072 -0.00080 1.95109 A89 1.91147 0.00055 -0.00003 -0.00169 -0.00172 1.90976 A90 1.93099 0.00151 -0.00089 0.00004 -0.00085 1.93014 A91 1.90942 -0.00013 0.00037 -0.00059 -0.00023 1.90919 A92 1.91942 0.00149 0.00033 -0.00388 -0.00356 1.91586 A93 1.85617 0.00133 -0.00061 0.00001 -0.00059 1.85557 A94 1.93290 -0.00044 -0.00045 0.00068 0.00022 1.93312 A95 1.91306 0.00041 0.00035 -0.00174 -0.00140 1.91166 A96 1.93127 -0.00258 0.00003 0.00544 0.00547 1.93674 A97 1.93535 -0.00014 0.00012 -0.00043 -0.00031 1.93504 A98 2.07324 0.00014 0.00009 -0.00069 -0.00061 2.07264 A99 1.83276 -0.00072 -0.00017 -0.00050 -0.00066 1.83209 A100 1.84406 -0.00023 -0.00052 0.00206 0.00153 1.84559 A101 2.23394 -0.00215 0.00083 -0.00279 -0.00200 2.23194 A102 2.17024 0.00237 -0.00062 0.00441 0.00377 2.17400 A103 2.05503 -0.00066 -0.00120 0.00431 0.00286 2.05789 A104 2.10771 0.00049 -0.00092 0.00377 0.00240 2.11012 A105 2.10872 0.00018 0.00021 0.00186 0.00163 2.11035 A106 2.04764 -0.00024 -0.00032 0.00567 0.00523 2.05287 A107 2.01397 0.00034 0.00037 0.00447 0.00473 2.01870 A108 2.06512 0.00044 0.00045 0.00393 0.00427 2.06940 A109 2.07358 0.00014 0.00000 0.00023 0.00032 2.07391 A110 2.04904 0.00009 -0.00026 0.00092 0.00075 2.04979 A111 2.16039 -0.00023 -0.00039 -0.00128 -0.00157 2.15881 A112 1.94334 0.00005 -0.00016 0.00120 0.00104 1.94437 A113 1.96042 -0.00026 -0.00074 0.00041 -0.00033 1.96010 A114 1.89455 -0.00056 0.00299 0.00052 0.00351 1.89805 A115 1.92200 -0.00069 -0.00092 -0.00205 -0.00297 1.91902 A116 1.94125 0.00020 0.00051 -0.00392 -0.00340 1.93785 A117 1.88457 -0.00023 -0.00096 0.00588 0.00482 1.88938 A118 1.86691 -0.00006 0.00022 -0.00153 -0.00130 1.86561 A119 1.91367 0.00079 0.00044 -0.00178 -0.00134 1.91233 A120 1.90613 0.00068 0.00091 0.00094 0.00184 1.90797 A121 2.12796 0.00001 -0.00169 0.01006 0.00838 2.13634 A122 2.10917 -0.00359 -0.00062 0.00065 0.00004 2.10920 A123 2.11198 -0.00603 -0.00168 0.00477 0.00309 2.11507 A124 2.26364 -0.01239 0.00154 -0.01954 -0.01800 2.24564 A125 1.81291 -0.00010 -0.00045 0.00020 -0.00025 1.81266 A126 2.01270 -0.00002 0.00025 -0.00131 -0.00106 2.01164 A127 1.78395 0.00017 0.00067 -0.00165 -0.00097 1.78298 A128 2.02972 -0.00027 0.00011 -0.00266 -0.00256 2.02717 A129 1.77309 0.00020 0.00036 0.00080 0.00116 1.77425 A130 2.01657 0.00008 -0.00085 0.00462 0.00377 2.02034 A131 2.05236 0.00060 -0.00190 0.00039 -0.00150 2.05086 A132 1.86718 -0.00297 0.00055 -0.00729 -0.00674 1.86044 A133 1.72866 -0.00067 0.00236 -0.00500 -0.00264 1.72602 A134 1.98158 -0.00004 0.00029 0.00733 0.00762 1.98919 A135 2.01409 -0.00180 -0.00061 0.00213 0.00151 2.01560 A136 1.78563 0.00531 -0.00028 0.00062 0.00033 1.78596 A137 2.05016 -0.00021 0.00006 -0.00146 -0.00140 2.04876 A138 1.75445 0.00285 0.00038 0.00253 0.00291 1.75736 A139 1.73399 0.00370 -0.00007 -0.00160 -0.00167 1.73232 A140 2.07420 0.00053 0.00021 -0.00481 -0.00460 2.06960 A141 1.98815 0.00008 -0.00072 0.00326 0.00255 1.99070 A142 1.81458 -0.00690 0.00021 0.00280 0.00301 1.81759 D1 3.12764 -0.00007 0.00097 -0.00463 -0.00366 3.12397 D2 -0.03156 0.00004 0.00143 -0.00548 -0.00405 -0.03561 D3 3.13936 0.00007 0.00023 0.00130 0.00153 3.14089 D4 0.01532 -0.00003 -0.00023 0.00214 0.00191 0.01723 D5 -3.10563 -0.00006 -0.00075 0.00332 0.00258 -3.10305 D6 0.01946 -0.00009 0.00047 -0.00322 -0.00275 0.01671 D7 3.10519 -0.00001 -0.00021 -0.00221 -0.00243 3.10277 D8 0.23857 -0.00044 0.00110 -0.01723 -0.01612 0.22245 D9 -0.02034 0.00001 -0.00140 0.00416 0.00276 -0.01758 D10 -2.88696 -0.00041 -0.00009 -0.01086 -0.01093 -2.89789 D11 0.04031 -0.00002 -0.00120 0.00938 0.00818 0.04849 D12 -3.08960 0.00000 -0.00411 0.01472 0.01061 -3.07899 D13 3.12914 -0.00014 0.00141 -0.00388 -0.00247 3.12667 D14 -0.00077 -0.00012 -0.00151 0.00146 -0.00005 -0.00082 D15 -0.05491 0.00002 0.00238 -0.01223 -0.00984 -0.06475 D16 3.09738 0.00003 0.00259 -0.01463 -0.01203 3.08535 D17 -3.12927 0.00015 -0.00092 0.00456 0.00364 -3.12563 D18 0.02302 0.00016 -0.00071 0.00216 0.00145 0.02447 D19 -0.01122 0.00013 0.00067 0.00102 0.00169 -0.00954 D20 3.06591 -0.00001 0.00384 -0.01511 -0.01127 3.05464 D21 0.00131 -0.00001 -0.00063 -0.00079 -0.00142 -0.00011 D22 3.12867 -0.00004 0.00292 -0.00732 -0.00440 3.12427 D23 0.01174 0.00006 0.00168 -0.00317 -0.00149 0.01024 D24 2.89118 -0.00043 0.00073 0.00973 0.01048 2.90165 D25 -3.11811 0.00008 -0.00125 0.00222 0.00096 -3.11714 D26 -0.23866 -0.00040 -0.00220 0.01512 0.01293 -0.22573 D27 0.03119 0.00001 -0.00178 0.00732 0.00553 0.03672 D28 -3.12068 -0.00001 -0.00198 0.00960 0.00762 -3.11306 D29 -2.94396 -0.00025 0.00254 -0.02191 -0.01940 -2.96336 D30 -0.38869 0.00058 0.00327 0.00366 0.00696 -0.38173 D31 0.20846 -0.00024 0.00275 -0.02433 -0.02161 0.18685 D32 2.76373 0.00059 0.00348 0.00124 0.00475 2.76848 D33 0.01704 -0.00002 -0.00083 0.00277 0.00194 0.01898 D34 3.13739 0.00007 0.00028 -0.00160 -0.00131 3.13607 D35 -3.11612 -0.00002 -0.00131 0.00493 0.00362 -3.11250 D36 0.00422 0.00007 -0.00020 0.00056 0.00037 0.00459 D37 -0.92617 0.00003 0.00281 -0.01686 -0.01406 -0.94023 D38 1.07902 -0.00007 0.00341 -0.02009 -0.01667 1.06235 D39 -3.05868 -0.00011 0.00274 -0.01795 -0.01520 -3.07388 D40 2.20699 0.00004 0.00329 -0.01901 -0.01573 2.19126 D41 -2.07100 -0.00007 0.00389 -0.02224 -0.01834 -2.08934 D42 0.07449 -0.00010 0.00323 -0.02010 -0.01687 0.05761 D43 3.03065 0.00013 -0.00184 0.01618 0.01433 3.04498 D44 0.05168 0.00009 0.00862 -0.05240 -0.04377 0.00791 D45 -0.09119 0.00006 -0.00287 0.02024 0.01737 -0.07382 D46 -3.07015 0.00002 0.00759 -0.04833 -0.04073 -3.11088 D47 -0.00638 -0.00004 -0.00023 0.00080 0.00057 -0.00581 D48 -3.13370 -0.00006 0.00038 -0.00581 -0.00542 -3.13912 D49 3.12124 0.00001 0.00013 0.00452 0.00464 3.12588 D50 -0.00608 -0.00002 0.00074 -0.00208 -0.00134 -0.00743 D51 -3.06285 -0.00007 0.00291 -0.01584 -0.01294 -3.07579 D52 -0.08398 0.00000 -0.00773 0.05296 0.04524 -0.03874 D53 0.09233 -0.00011 0.00256 -0.01944 -0.01689 0.07545 D54 3.07120 -0.00004 -0.00808 0.04936 0.04130 3.11250 D55 3.10447 0.00049 0.00275 0.01441 0.01716 3.12164 D56 -0.02964 0.00001 -0.00048 0.00778 0.00730 -0.02234 D57 -0.05152 0.00052 0.00214 0.02104 0.02319 -0.02833 D58 3.09755 0.00004 -0.00109 0.01441 0.01332 3.11088 D59 -2.18953 -0.00008 -0.00398 0.01970 0.01573 -2.17380 D60 2.06330 0.00002 -0.00369 0.02004 0.01635 2.07965 D61 -0.07342 0.00007 -0.00351 0.02080 0.01729 -0.05613 D62 0.96729 -0.00011 -0.00334 0.01268 0.00935 0.97664 D63 -1.06307 -0.00001 -0.00304 0.01303 0.00997 -1.05309 D64 3.08339 0.00004 -0.00286 0.01379 0.01092 3.09431 D65 3.13353 -0.00014 -0.00639 -0.00115 -0.00753 3.12600 D66 0.01208 -0.00016 0.00553 0.00665 0.01218 0.02426 D67 -0.01531 0.00033 -0.00325 0.00528 0.00203 -0.01329 D68 -3.13677 0.00030 0.00866 0.01308 0.02174 -3.11503 D69 -0.63355 0.00013 0.00188 -0.00468 -0.00280 -0.63635 D70 -2.70098 0.00060 0.00179 -0.00269 -0.00090 -2.70188 D71 1.53234 -0.00013 0.00108 -0.00587 -0.00479 1.52755 D72 1.43984 0.00004 0.00221 -0.00618 -0.00396 1.43588 D73 -0.62759 0.00051 0.00212 -0.00418 -0.00206 -0.62965 D74 -2.67746 -0.00022 0.00140 -0.00736 -0.00595 -2.68341 D75 -2.82605 -0.00009 0.00204 -0.00704 -0.00499 -2.83104 D76 1.38971 0.00039 0.00195 -0.00505 -0.00310 1.38661 D77 -0.66016 -0.00035 0.00124 -0.00822 -0.00699 -0.66714 D78 -1.77521 -0.00005 0.00143 -0.00519 -0.00377 -1.77898 D79 0.38504 0.00135 0.00238 -0.01229 -0.00991 0.37512 D80 2.47459 -0.00095 0.00165 -0.01020 -0.00855 2.46604 D81 2.44011 0.00084 0.00086 -0.00033 0.00053 2.44064 D82 -1.68283 0.00224 0.00182 -0.00743 -0.00561 -1.68845 D83 0.40672 -0.00007 0.00109 -0.00533 -0.00425 0.40247 D84 0.37347 0.00002 0.00089 -0.00185 -0.00097 0.37250 D85 2.53371 0.00142 0.00185 -0.00896 -0.00711 2.52660 D86 -1.65992 -0.00089 0.00111 -0.00686 -0.00574 -1.66566 D87 -0.85471 0.00025 0.00027 -0.00096 -0.00069 -0.85540 D88 1.33320 0.00015 0.00056 -0.00163 -0.00108 1.33212 D89 -3.00299 -0.00013 0.00052 -0.00376 -0.00324 -3.00623 D90 0.56152 -0.00006 0.00068 0.00496 0.00564 0.56716 D91 -1.53715 -0.00025 0.00080 0.00442 0.00522 -1.53192 D92 2.73240 -0.00001 0.00017 0.00969 0.00987 2.74227 D93 2.55628 0.00016 0.00052 0.00676 0.00727 2.56356 D94 0.45761 -0.00003 0.00064 0.00622 0.00686 0.46447 D95 -1.55602 0.00022 0.00001 0.01149 0.01150 -1.54452 D96 -1.55339 -0.00005 0.00129 0.00495 0.00623 -1.54717 D97 2.63113 -0.00024 0.00140 0.00441 0.00581 2.63694 D98 0.61749 0.00001 0.00078 0.00968 0.01045 0.62794 D99 -2.93878 -0.00000 -0.00474 0.01409 0.00936 -2.92942 D100 -0.79988 -0.00040 -0.00455 0.01551 0.01095 -0.78893 D101 1.28875 0.00024 -0.00313 0.01081 0.00768 1.29643 D102 1.34422 -0.00026 -0.00409 0.01284 0.00875 1.35297 D103 -2.80007 -0.00065 -0.00390 0.01425 0.01035 -2.78972 D104 -0.71144 -0.00001 -0.00249 0.00956 0.00708 -0.70436 D105 -0.79410 0.00027 -0.00496 0.01432 0.00937 -0.78473 D106 1.34480 -0.00013 -0.00477 0.01574 0.01097 1.35577 D107 -2.84975 0.00051 -0.00335 0.01104 0.00770 -2.84206 D108 2.17405 0.00033 0.00895 0.00010 0.00905 2.18311 D109 -1.99401 0.00035 0.00839 -0.00006 0.00834 -1.98567 D110 0.03301 0.00006 0.00879 -0.00033 0.00844 0.04145 D111 2.79917 -0.00006 -0.00407 0.01051 0.00644 2.80562 D112 0.65719 -0.00071 -0.00229 0.00833 0.00604 0.66323 D113 -1.43230 0.00039 -0.00401 0.01702 0.01302 -1.41928 D114 -1.42368 -0.00077 -0.00423 0.00744 0.00322 -1.42046 D115 2.71752 -0.00142 -0.00245 0.00525 0.00281 2.72033 D116 0.62803 -0.00032 -0.00416 0.01395 0.00980 0.63783 D117 0.71641 -0.00004 -0.00456 0.01318 0.00862 0.72502 D118 -1.42558 -0.00068 -0.00278 0.01100 0.00821 -1.41736 D119 2.76812 0.00042 -0.00450 0.01969 0.01520 2.78332 D120 1.23432 -0.00028 -0.00605 0.03254 0.02650 1.26081 D121 -0.94640 0.00031 -0.00491 0.03283 0.02794 -0.91846 D122 -2.94186 -0.00050 -0.00579 0.03197 0.02617 -2.91569 D123 2.05354 0.00018 0.00222 -0.02155 -0.01932 2.03421 D124 -0.03861 -0.00027 0.00139 -0.02305 -0.02166 -0.06026 D125 -2.17245 -0.00028 0.00147 -0.02044 -0.01897 -2.19141 D126 -2.12127 0.00017 0.00173 -0.01985 -0.01811 -2.13939 D127 2.06977 -0.00028 0.00091 -0.02135 -0.02044 2.04932 D128 -0.06407 -0.00029 0.00099 -0.01874 -0.01775 -0.08183 D129 -0.07394 0.00007 0.00216 -0.02378 -0.02162 -0.09556 D130 -2.16608 -0.00038 0.00133 -0.02528 -0.02395 -2.19003 D131 1.98326 -0.00039 0.00142 -0.02267 -0.02126 1.96200 D132 1.57892 -0.00011 -0.00109 -0.01135 -0.01244 1.56648 D133 -0.60587 -0.00015 -0.00084 -0.01365 -0.01450 -0.62037 D134 -2.57051 0.00016 -0.00042 -0.01283 -0.01323 -2.58374 D135 0.93119 0.00081 0.00106 0.00889 0.00995 0.94115 D136 3.04358 0.00051 0.00106 0.01259 0.01365 3.05723 D137 -1.10367 -0.00009 0.00034 0.00994 0.01028 -1.09338 D138 -1.22494 0.00063 0.00092 0.01562 0.01654 -1.20840 D139 0.88745 0.00032 0.00091 0.01932 0.02024 0.90768 D140 3.02339 -0.00027 0.00019 0.01668 0.01687 3.04025 D141 2.99178 0.00189 0.00149 0.01208 0.01356 3.00535 D142 -1.17901 0.00159 0.00148 0.01578 0.01726 -1.16175 D143 0.95692 0.00099 0.00076 0.01313 0.01390 0.97082 D144 -2.06857 -0.00003 -0.00368 0.01392 0.01023 -2.05834 D145 -0.01708 -0.00037 -0.00395 0.01432 0.01037 -0.00671 D146 2.13215 -0.00140 -0.00500 0.01546 0.01047 2.14262 D147 -2.74773 0.00030 -0.00038 0.02407 0.02370 -2.72403 D148 1.42290 -0.00024 -0.00076 0.02694 0.02618 1.44908 D149 -0.70218 0.00129 -0.00091 0.02499 0.02408 -0.67811 D150 1.40817 0.00086 -0.00088 0.02158 0.02070 1.42888 D151 -0.70439 0.00031 -0.00125 0.02445 0.02319 -0.68120 D152 -2.82947 0.00185 -0.00141 0.02250 0.02109 -2.80838 D153 -0.61177 -0.00007 -0.00156 0.02388 0.02232 -0.58945 D154 -2.72433 -0.00061 -0.00194 0.02675 0.02481 -2.69952 D155 1.43377 0.00092 -0.00209 0.02480 0.02271 1.45648 D156 -1.31727 -0.00004 0.00367 -0.02910 -0.02543 -1.34270 D157 0.70815 -0.00036 0.00302 -0.02189 -0.01889 0.68926 D158 2.84281 0.00024 0.00435 -0.03078 -0.02644 2.81637 D159 -3.06274 0.00022 0.00574 -0.00733 -0.00159 -3.06433 D160 0.40105 0.00028 0.00720 -0.02430 -0.01710 0.38396 D161 -0.89346 0.00039 0.00432 -0.00589 -0.00158 -0.89503 D162 2.57033 0.00045 0.00577 -0.02285 -0.01708 2.55325 D163 1.14259 -0.00018 0.00591 -0.01092 -0.00501 1.13758 D164 -1.67680 -0.00012 0.00736 -0.02789 -0.02052 -1.69733 D165 1.67075 0.00091 0.00545 -0.01632 -0.01086 1.65989 D166 -0.38881 0.00057 0.00530 -0.01799 -0.01269 -0.40149 D167 -2.56046 0.00180 0.00504 -0.01652 -0.01148 -2.57194 D168 -3.03196 -0.00055 -0.00790 -0.00634 -0.01422 -3.04618 D169 0.27727 -0.00051 0.00309 -0.07726 -0.07418 0.20309 D170 -0.93884 -0.00031 -0.00759 -0.00254 -0.01010 -0.94894 D171 2.37040 -0.00028 0.00340 -0.07347 -0.07007 2.30033 D172 1.16349 -0.00016 -0.00739 -0.00402 -0.01142 1.15207 D173 -1.81046 -0.00012 0.00359 -0.07495 -0.07139 -1.88185 D174 1.62042 0.00027 -0.00295 0.02889 0.02594 1.64636 D175 -0.40215 0.00053 -0.00250 0.02558 0.02309 -0.37906 D176 -2.60817 0.00030 -0.00259 0.02580 0.02322 -2.58496 D177 2.68977 0.00377 -0.00857 0.01412 0.00556 2.69533 D178 0.64405 0.00371 -0.00919 0.01158 0.00239 0.64644 D179 -1.51533 0.00661 -0.00847 0.01362 0.00515 -1.51018 D180 -2.17466 -0.00093 0.00538 -0.00234 0.00304 -2.17162 D181 -0.11226 -0.00012 0.00565 -0.00395 0.00170 -0.11056 D182 2.02445 -0.00210 0.00534 -0.00067 0.00466 2.02911 D183 2.73008 -0.00027 0.00168 -0.00017 0.00151 2.73160 D184 0.48847 0.00018 0.00173 0.00405 0.00577 0.49425 D185 -1.71390 -0.00004 0.00214 0.00023 0.00237 -1.71153 D186 -1.52171 0.00007 -0.00069 -0.00514 -0.00582 -1.52753 D187 0.70941 -0.00024 -0.00065 -0.00854 -0.00919 0.70022 D188 2.91408 -0.00015 -0.00139 -0.00369 -0.00508 2.90900 D189 1.31997 0.00059 0.02770 0.02635 0.05405 1.37402 D190 -0.93328 0.00288 0.02834 0.02253 0.05087 -0.88241 D191 -2.78196 -0.00183 0.02762 0.02552 0.05314 -2.72882 D192 -0.17335 -0.00001 0.00273 0.00371 0.00644 -0.16690 D193 -2.45112 -0.00296 0.00210 0.00893 0.01103 -2.44009 D194 1.97811 0.00269 0.00182 0.00583 0.00765 1.98576 D195 -2.92794 -0.00086 0.00505 -0.05237 -0.04731 -2.97525 D196 -1.05789 -0.00086 0.00487 -0.05238 -0.04751 -1.10541 D197 1.15539 -0.00101 0.00476 -0.05232 -0.04756 1.10783 D198 1.69417 0.00291 0.00264 0.02985 0.03248 1.72665 D199 -0.59909 0.00465 0.00450 0.02972 0.03424 -0.56486 D200 -2.78113 0.00325 0.00527 0.02247 0.02774 -2.75340 D201 2.88573 0.00246 0.00156 -0.04054 -0.03899 2.84675 D202 0.62326 -0.00011 0.00101 -0.03743 -0.03643 0.58683 D203 -1.60845 0.00553 0.00164 -0.04080 -0.03915 -1.64759 D204 -2.66480 0.00098 0.00326 0.00267 0.00593 -2.65887 D205 -0.45703 0.00027 0.00225 0.00078 0.00303 -0.45400 D206 1.70340 0.00299 0.00206 0.01163 0.01369 1.71710 D207 -2.93754 -0.00148 -0.00493 -0.00228 -0.00721 -2.94475 D208 -0.74270 0.00077 -0.00528 -0.00340 -0.00869 -0.75139 D209 1.54105 -0.00400 -0.00535 -0.00512 -0.01047 1.53058 Item Value Threshold Converged? Maximum Force 0.012392 0.002500 NO RMS Force 0.001280 0.001667 YES Maximum Displacement 0.469048 0.010000 NO RMS Displacement 0.069754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.109858 -4.642464 -3.647868 2 1 0 -1.874120 -0.550700 1.324229 3 1 0 7.539627 -0.002032 3.455519 4 1 0 5.246301 0.345899 2.705831 5 1 0 6.030802 -1.358299 -1.041840 6 1 0 9.162923 -0.353011 1.508695 7 1 0 8.667981 -1.926379 2.101940 8 1 0 -5.785635 1.501455 0.588241 9 1 0 2.843705 0.892635 2.728371 10 1 0 -4.167893 -0.157303 1.268600 11 1 0 3.465168 -1.367626 2.246761 12 1 0 -4.696076 1.858150 -1.969178 13 1 0 1.914804 1.136280 -0.170856 14 1 0 -4.352544 -1.416789 -1.518674 15 1 0 3.992919 -0.804642 -0.530611 16 1 0 -4.209461 3.457767 -0.166407 17 1 0 -3.219847 2.261311 0.708263 18 1 0 3.366059 3.252117 1.438237 19 1 0 1.604483 3.053475 1.637539 20 1 0 1.784201 -4.657466 -1.504160 21 1 0 1.730984 -3.423393 -0.282339 22 1 0 10.410997 -2.596966 -1.268117 23 1 0 10.253710 -1.962033 0.339964 24 1 0 -7.235831 0.217226 -0.552963 25 1 0 0.405758 0.757083 1.523168 26 1 0 1.245457 -1.547796 1.021004 27 6 0 -1.757498 -4.104834 -2.770074 28 6 0 -1.715301 -1.323127 0.586239 29 6 0 -0.842071 -2.865694 -0.604363 30 6 0 -2.085275 -2.614321 -1.181023 31 6 0 -0.019639 -3.802973 -1.271697 32 6 0 7.242180 -0.350362 2.470868 33 6 0 5.976392 -0.157851 2.082722 34 6 0 6.407404 -1.107852 -0.056675 35 6 0 7.704758 -1.346060 0.237198 36 6 0 8.513830 -1.954104 -0.849362 37 6 0 8.284815 -1.017724 1.602806 38 6 0 -5.437262 0.835737 -0.215265 39 6 0 2.324343 0.485694 1.847351 40 6 0 -4.736740 -0.421800 0.371231 41 6 0 3.037000 -0.815002 1.399642 42 6 0 -4.299293 1.474574 -1.024852 43 6 0 2.597280 1.408885 0.646498 44 6 0 -3.803084 -0.843290 -0.767463 45 6 0 4.146975 -0.309356 0.433013 46 6 0 -3.557482 2.588072 -0.281273 47 6 0 2.451625 2.884309 0.967105 48 7 0 -2.604734 -3.197649 -2.263363 49 7 0 -0.525912 -4.429154 -2.355341 50 7 0 -0.637551 -2.053225 0.500647 51 7 0 -2.655198 -1.612991 -0.395192 52 7 0 5.502701 -0.566814 0.828801 53 7 0 1.235735 -4.098494 -0.863853 54 7 0 9.838763 -2.171876 -0.553699 55 8 0 -7.323971 -2.893504 1.838189 56 8 0 -6.247883 -0.929865 3.005857 57 8 0 -0.892811 1.318093 -2.172912 58 8 0 1.413237 5.471770 -1.672260 59 8 0 8.057046 -2.256825 -1.951843 60 8 0 -7.963037 -0.484810 1.066528 61 8 0 -0.720469 1.737898 0.419987 62 8 0 0.215673 5.058959 0.631294 63 8 0 -3.360525 0.411715 -1.325476 64 8 0 3.947057 1.113200 0.298980 65 8 0 -6.475546 0.504860 -1.100527 66 8 0 0.969824 0.284077 2.168665 67 8 0 2.156732 -1.630435 0.653748 68 8 0 -5.592905 -1.525099 0.680793 69 8 0 -2.428278 3.041091 -1.045914 70 8 0 2.274537 3.665933 -0.247187 71 8 0 0.018080 3.442113 -1.424331 72 15 0 -6.894355 -1.369711 1.601846 73 15 0 -0.999561 2.302291 -0.927881 74 15 0 0.931502 4.473014 -0.518378 75 1 0 -8.032050 -3.161042 1.228533 76 1 0 -6.913391 -0.592444 3.628873 77 1 0 -1.711084 0.771235 -2.215338 78 1 0 1.029684 6.352362 -1.529723 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0838663 0.0296584 0.0249286 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7621.7472175473 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65066032 A.U. after 12 cycles Convg = 0.6250D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008593251 RMS 0.000988976 Step number 78 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 2.79D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.21047 0.00249 0.00305 0.00325 0.00440 Eigenvalues --- 0.00536 0.00641 0.00749 0.00871 0.01009 Eigenvalues --- 0.01109 0.01289 0.01377 0.01529 0.01615 Eigenvalues --- 0.01830 0.01885 0.01983 0.02050 0.02150 Eigenvalues --- 0.02229 0.02251 0.02288 0.02333 0.02388 Eigenvalues --- 0.02442 0.02497 0.02588 0.02623 0.02676 Eigenvalues --- 0.02724 0.02871 0.02949 0.03149 0.03175 Eigenvalues --- 0.03375 0.03439 0.03530 0.03644 0.03773 Eigenvalues --- 0.03986 0.04019 0.04216 0.04416 0.04504 Eigenvalues --- 0.04824 0.04895 0.05028 0.05037 0.05140 Eigenvalues --- 0.05183 0.05290 0.05320 0.05459 0.05490 Eigenvalues --- 0.05605 0.05710 0.05782 0.05821 0.05900 Eigenvalues --- 0.06029 0.06123 0.06152 0.06363 0.06606 Eigenvalues --- 0.06774 0.07068 0.07115 0.07258 0.07683 Eigenvalues --- 0.07941 0.08425 0.08561 0.08775 0.08787 Eigenvalues --- 0.10012 0.10296 0.10966 0.11145 0.11515 Eigenvalues --- 0.11979 0.12081 0.12808 0.13681 0.14201 Eigenvalues --- 0.14350 0.14545 0.14646 0.15179 0.15345 Eigenvalues --- 0.15385 0.15503 0.15719 0.15873 0.15963 Eigenvalues --- 0.15968 0.15987 0.16001 0.16002 0.16012 Eigenvalues --- 0.16039 0.16067 0.16158 0.16393 0.16455 Eigenvalues --- 0.16808 0.17163 0.17257 0.17756 0.18509 Eigenvalues --- 0.18918 0.19383 0.19793 0.20169 0.20483 Eigenvalues --- 0.20597 0.20897 0.21174 0.21499 0.21812 Eigenvalues --- 0.21986 0.22251 0.22722 0.23093 0.23408 Eigenvalues --- 0.23430 0.23578 0.23940 0.24399 0.24873 Eigenvalues --- 0.24953 0.25032 0.25153 0.25202 0.25384 Eigenvalues --- 0.25662 0.25917 0.26256 0.26505 0.27110 Eigenvalues --- 0.27701 0.27849 0.28239 0.28816 0.29077 Eigenvalues --- 0.30048 0.33304 0.33848 0.33930 0.34045 Eigenvalues --- 0.34100 0.34178 0.34247 0.34295 0.34316 Eigenvalues --- 0.34346 0.34382 0.34425 0.34478 0.34520 Eigenvalues --- 0.34589 0.34745 0.35910 0.36593 0.36992 Eigenvalues --- 0.37544 0.38536 0.39247 0.39492 0.39947 Eigenvalues --- 0.40840 0.41678 0.42455 0.42997 0.43408 Eigenvalues --- 0.43754 0.44318 0.44623 0.47972 0.48426 Eigenvalues --- 0.48562 0.49229 0.49518 0.50079 0.50770 Eigenvalues --- 0.50862 0.51067 0.51362 0.51761 0.52831 Eigenvalues --- 0.52923 0.53217 0.53455 0.55349 0.55572 Eigenvalues --- 0.56021 0.56410 0.56812 0.57605 0.58775 Eigenvalues --- 0.60820 0.60918 0.61119 0.61452 0.62453 Eigenvalues --- 0.63297 0.65637 0.71556 0.73929 0.76555 Eigenvalues --- 0.76799 0.77407 0.78866 0.85562 0.90820 Eigenvalues --- 0.92999 0.94633 0.95685 0.97010 0.99020 Eigenvalues --- 0.99442 1.00130 1.00619 1.01163 1.01208 Eigenvalues --- 1.99850 5.30067 18.299971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.210468 Eigenvector: 1 R1 -0.00523 R2 -0.00033 R3 -0.00734 R4 -0.00716 R5 -0.00305 R6 0.00304 R7 -0.00125 R8 0.00731 R9 -0.01306 R10 0.00110 R11 0.00731 R12 -0.00082 R13 0.00375 R14 0.00253 R15 -0.00203 R16 0.00159 R17 0.00011 R18 -0.00185 R19 0.00206 R20 -0.00337 R21 -0.00679 R22 -0.00727 R23 -0.00729 R24 0.00175 R25 -0.00642 R26 -0.01889 R27 -0.00021 R28 0.00401 R29 0.00332 R30 0.00048 R31 0.00050 R32 -0.00725 R33 -0.01006 R34 0.00362 R35 -0.01210 R36 -0.00005 R37 0.00339 R38 0.00330 R39 0.00309 R40 -0.01171 R41 -0.00282 R42 -0.00893 R43 -0.00828 R44 0.00218 R45 -0.00373 R46 0.00311 R47 0.01614 R48 -0.01266 R49 -0.00642 R50 -0.01687 R51 0.00545 R52 -0.04701 R53 0.01721 R54 -0.00616 R55 0.00229 R56 0.01512 R57 -0.02510 R58 -0.00515 R59 -0.02747 R60 -0.01152 R61 0.00337 R62 -0.00316 R63 -0.02482 R64 0.01506 R65 -0.02122 R66 0.01432 R67 -0.00448 R68 -0.00417 R69 -0.00724 R70 -0.00848 R71 0.00908 R72 -0.01071 R73 -0.00300 R74 -0.00867 R75 -0.00133 R76 -0.01013 R77 -0.00293 R78 0.00985 R79 -0.00479 R80 -0.01002 R81 0.02524 R82 0.02046 A1 -0.00059 A2 -0.00160 A3 0.00141 A4 -0.00612 A5 0.01127 A6 -0.00649 A7 0.00676 A8 0.00529 A9 -0.01535 A10 -0.00794 A11 -0.00505 A12 0.01318 A13 0.00046 A14 -0.01416 A15 0.01383 A16 0.00391 A17 0.00152 A18 -0.00549 A19 0.00084 A20 0.00564 A21 -0.00670 A22 0.01646 A23 -0.01315 A24 -0.00351 A25 0.00637 A26 -0.00635 A27 -0.00008 A28 0.00608 A29 -0.00400 A30 -0.00207 A31 0.00198 A32 -0.00335 A33 -0.00235 A34 -0.00089 A35 -0.00240 A36 0.00663 A37 -0.00581 A38 -0.01233 A39 0.00644 A40 0.00212 A41 0.02278 A42 -0.01429 A43 0.01418 A44 0.01798 A45 -0.04883 A46 -0.01735 A47 0.00335 A48 0.03465 A49 0.02698 A50 0.02004 A51 0.00390 A52 -0.02045 A53 -0.03478 A54 0.00483 A55 -0.00103 A56 -0.01520 A57 0.00398 A58 -0.01824 A59 0.02674 A60 0.00267 A61 0.00157 A62 0.01359 A63 -0.00985 A64 0.00263 A65 -0.00117 A66 -0.00818 A67 -0.02508 A68 -0.00707 A69 0.00213 A70 0.00031 A71 0.01248 A72 0.01797 A73 -0.01752 A74 -0.00821 A75 0.03234 A76 0.06212 A77 -0.00112 A78 -0.06759 A79 -0.02126 A80 -0.01838 A81 0.01437 A82 0.00343 A83 0.02252 A84 0.00031 A85 0.00032 A86 0.00318 A87 0.04867 A88 -0.00517 A89 -0.01742 A90 -0.02657 A91 0.00263 A92 0.01090 A93 -0.04980 A94 -0.04707 A95 0.01574 A96 0.06744 A97 0.00160 A98 -0.00406 A99 -0.00040 A100 0.00722 A101 -0.02299 A102 0.01151 A103 0.01512 A104 0.00709 A105 -0.01984 A106 -0.00946 A107 0.00026 A108 -0.02052 A109 0.00030 A110 0.00069 A111 0.00123 A112 0.00641 A113 0.00681 A114 0.00802 A115 -0.00868 A116 0.00083 A117 -0.03890 A118 0.01769 A119 -0.02201 A120 0.06605 A121 -0.00103 A122 -0.07989 A123 0.06371 A124 0.04391 A125 0.01948 A126 -0.00615 A127 -0.01586 A128 -0.01224 A129 0.00627 A130 0.01017 A131 -0.02037 A132 0.02513 A133 0.01362 A134 -0.01331 A135 0.04113 A136 -0.04624 A137 0.00263 A138 -0.04937 A139 -0.02462 A140 -0.00121 A141 -0.03849 A142 0.11786 D1 0.02285 D2 -0.03306 D3 -0.02595 D4 0.02975 D5 0.02450 D6 -0.04398 D7 -0.04813 D8 -0.03379 D9 0.01877 D10 0.03312 D11 0.01732 D12 0.00367 D13 -0.02871 D14 -0.04237 D15 -0.02146 D16 -0.03976 D17 0.03588 D18 0.01758 D19 0.05329 D20 -0.00159 D21 0.00795 D22 0.02442 D23 0.01506 D24 -0.00525 D25 0.00153 D26 -0.01878 D27 0.00095 D28 0.01844 D29 0.05047 D30 -0.00539 D31 0.03199 D32 -0.02387 D33 0.00060 D34 -0.01127 D35 0.00767 D36 -0.00420 D37 0.01244 D38 0.01243 D39 0.01328 D40 0.00540 D41 0.00539 D42 0.00624 D43 -0.01090 D44 -0.03522 D45 0.00019 D46 -0.02413 D47 0.02066 D48 0.02927 D49 -0.00556 D50 0.00305 D51 -0.02491 D52 0.00110 D53 0.00048 D54 0.02649 D55 -0.00305 D56 0.00227 D57 -0.01179 D58 -0.00647 D59 -0.00425 D60 -0.00376 D61 -0.00559 D62 0.00491 D63 0.00541 D64 0.00358 D65 0.03215 D66 -0.03395 D67 0.02700 D68 -0.03911 D69 0.01685 D70 -0.00751 D71 0.01771 D72 0.00114 D73 -0.02322 D74 0.00201 D75 -0.00461 D76 -0.02897 D77 -0.00375 D78 0.00054 D79 0.02139 D80 0.01196 D81 0.01161 D82 0.03246 D83 0.02303 D84 -0.00929 D85 0.01155 D86 0.00213 D87 -0.04813 D88 -0.03307 D89 -0.02694 D90 0.01352 D91 0.04348 D92 0.03818 D93 0.03091 D94 0.06087 D95 0.05557 D96 0.06332 D97 0.09328 D98 0.08798 D99 -0.05409 D100 -0.08150 D101 -0.05159 D102 -0.06869 D103 -0.09610 D104 -0.06619 D105 -0.07958 D106 -0.10698 D107 -0.07707 D108 -0.19538 D109 -0.20939 D110 -0.20525 D111 -0.04051 D112 -0.06218 D113 -0.01165 D114 -0.01129 D115 -0.03296 D116 0.01757 D117 -0.06019 D118 -0.08187 D119 -0.03134 D120 -0.01152 D121 -0.02484 D122 0.01779 D123 -0.05284 D124 -0.01532 D125 -0.03524 D126 -0.07284 D127 -0.03532 D128 -0.05525 D129 -0.05010 D130 -0.01258 D131 -0.03250 D132 0.05824 D133 0.03695 D134 0.04364 D135 0.09237 D136 0.09151 D137 0.04676 D138 0.07799 D139 0.07714 D140 0.03238 D141 0.08346 D142 0.08260 D143 0.03785 D144 -0.00390 D145 -0.00766 D146 -0.00991 D147 0.11737 D148 0.13732 D149 0.10348 D150 0.15493 D151 0.17488 D152 0.14103 D153 0.12718 D154 0.14714 D155 0.11329 D156 0.03817 D157 0.01674 D158 0.03355 D159 -0.10665 D160 -0.08779 D161 -0.09199 D162 -0.07313 D163 -0.10331 D164 -0.08445 D165 -0.01677 D166 -0.01097 D167 -0.04808 D168 0.08652 D169 0.05931 D170 0.04751 D171 0.02030 D172 0.07982 D173 0.05261 D174 0.02142 D175 0.02683 D176 0.00771 D177 -0.08863 D178 -0.10674 D179 -0.07043 D180 -0.10224 D181 -0.11873 D182 -0.12244 D183 0.00716 D184 0.01182 D185 0.01454 D186 -0.00749 D187 -0.00822 D188 0.00195 D189 0.02977 D190 0.04174 D191 0.08030 D192 -0.10776 D193 -0.06657 D194 -0.17227 D195 0.10947 D196 0.12747 D197 0.12295 D198 0.05879 D199 0.07527 D200 0.06442 D201 0.18146 D202 0.22132 D203 0.16989 D204 0.08003 D205 0.08691 D206 0.06089 D207 -0.04186 D208 -0.07514 D209 -0.00929 Cosine: 0.538 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.98510 -0.02994 0.00505 0.03979 Cosine: 0.922 > 0.710 Length: 1.050 GDIIS step was calculated using 4 of the last 78 vectors. Iteration 1 RMS(Cart)= 0.05200506 RMS(Int)= 0.00051214 Iteration 2 RMS(Cart)= 0.00130093 RMS(Int)= 0.00002188 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05601 0.00000 -0.00003 0.00034 0.00031 2.05632 R2 2.04099 -0.00020 -0.00005 -0.00028 -0.00033 2.04065 R3 2.05220 0.00007 -0.00002 0.00068 0.00066 2.05286 R4 2.04847 -0.00030 -0.00013 -0.00011 -0.00024 2.04823 R5 2.04850 0.00041 0.00011 0.00125 0.00135 2.04986 R6 2.08879 -0.00015 -0.00012 -0.00030 -0.00042 2.08836 R7 2.08864 0.00018 0.00009 0.00047 0.00057 2.08921 R8 2.07884 -0.00004 -0.00002 0.00007 0.00005 2.07889 R9 2.08002 0.00025 0.00005 0.00154 0.00159 2.08161 R10 2.06907 0.00004 -0.00000 -0.00002 -0.00002 2.06905 R11 2.07555 -0.00002 -0.00006 0.00072 0.00067 2.07621 R12 2.06691 0.00001 -0.00004 0.00020 0.00016 2.06707 R13 2.07711 0.00024 0.00013 0.00033 0.00045 2.07757 R14 2.06588 0.00002 -0.00002 -0.00017 -0.00019 2.06569 R15 2.06803 0.00016 0.00019 0.00052 0.00071 2.06874 R16 2.06546 0.00014 0.00010 0.00075 0.00085 2.06632 R17 2.07005 -0.00019 -0.00009 -0.00099 -0.00108 2.06897 R18 2.06442 0.00001 -0.00002 0.00002 0.00000 2.06443 R19 2.06642 -0.00013 -0.00008 -0.00030 -0.00037 2.06605 R20 1.91158 -0.00027 -0.00008 -0.00048 -0.00056 1.91102 R21 1.92640 -0.00050 -0.00007 -0.00095 -0.00102 1.92538 R22 1.90717 -0.00015 0.00001 -0.00019 -0.00018 1.90699 R23 1.90370 -0.00032 -0.00001 -0.00057 -0.00058 1.90312 R24 1.85212 0.00022 -0.00004 0.00110 0.00106 1.85317 R25 1.85017 -0.00019 -0.00005 -0.00049 -0.00054 1.84963 R26 1.86321 -0.00025 0.00015 -0.00009 0.00006 1.86327 R27 2.53361 0.00012 -0.00001 0.00017 0.00016 2.53377 R28 2.53110 0.00005 -0.00004 -0.00012 -0.00016 2.53093 R29 2.46529 -0.00013 -0.00004 -0.00007 -0.00011 2.46518 R30 2.62572 0.00049 0.00015 -0.00026 -0.00010 2.62562 R31 2.63295 0.00075 0.00004 0.00072 0.00075 2.63370 R32 2.67262 -0.00036 -0.00004 -0.00001 -0.00005 2.67257 R33 2.62051 0.00041 0.00023 0.00034 0.00056 2.62107 R34 2.52232 0.00000 -0.00002 0.00032 0.00030 2.52262 R35 2.63548 -0.00007 0.00003 -0.00025 -0.00022 2.63525 R36 2.55127 -0.00026 -0.00006 -0.00055 -0.00060 2.55066 R37 2.55612 0.00043 0.00012 -0.00100 -0.00089 2.55523 R38 2.52824 -0.00025 -0.00005 -0.00034 -0.00039 2.52785 R39 2.85717 -0.00029 -0.00017 -0.00073 -0.00088 2.85629 R40 2.64828 0.00137 0.00069 0.00243 0.00310 2.65139 R41 2.55374 -0.00021 -0.00014 -0.00080 -0.00094 2.55280 R42 2.60157 0.00115 0.00030 0.00265 0.00293 2.60450 R43 2.80605 -0.00033 0.00007 -0.00066 -0.00059 2.80546 R44 2.87161 0.00013 -0.00003 0.00014 0.00012 2.87173 R45 2.59814 -0.00088 -0.00023 -0.00172 -0.00195 2.59619 R46 2.32656 0.00010 0.00003 0.00021 0.00024 2.32680 R47 2.93736 0.00030 -0.00056 -0.00306 -0.00362 2.93374 R48 2.90214 0.00111 0.00057 0.00581 0.00637 2.90851 R49 2.65317 0.00020 0.00026 0.00065 0.00091 2.65408 R50 2.92763 -0.00014 -0.00017 -0.00196 -0.00213 2.92550 R51 2.90847 -0.00006 0.00001 -0.00109 -0.00107 2.90740 R52 2.65815 0.00069 0.00016 0.00082 0.00098 2.65913 R53 2.89442 0.00054 0.00033 0.00041 0.00075 2.89517 R54 2.70311 0.00093 0.00003 0.00179 0.00181 2.70492 R55 2.94100 0.00089 0.00062 0.00365 0.00427 2.94526 R56 2.66991 0.00072 0.00005 0.00087 0.00092 2.67083 R57 2.89262 -0.00201 -0.00063 -0.00467 -0.00529 2.88733 R58 2.73934 -0.00071 -0.00026 0.00075 0.00050 2.73984 R59 2.86646 0.00103 0.00012 0.00413 0.00425 2.87071 R60 2.69251 -0.00065 -0.00024 -0.00128 -0.00151 2.69100 R61 2.70480 0.00154 0.00037 0.00116 0.00153 2.70633 R62 2.72689 -0.00120 -0.00039 -0.00070 -0.00107 2.72582 R63 2.71288 0.00155 0.00032 0.00359 0.00391 2.71678 R64 2.72645 -0.00076 -0.00050 -0.00140 -0.00191 2.72454 R65 2.71556 0.00007 0.00022 0.00297 0.00318 2.71874 R66 2.74941 -0.00014 0.00040 -0.00041 -0.00001 2.74940 R67 3.02496 0.00024 0.00021 0.00064 0.00085 3.02582 R68 1.83667 0.00037 0.00005 0.00101 0.00106 1.83773 R69 3.03690 -0.00021 0.00018 0.00095 0.00113 3.03803 R70 1.83693 0.00026 0.00005 0.00072 0.00077 1.83770 R71 3.00588 0.00122 0.00007 0.00146 0.00154 3.00742 R72 1.86157 -0.00150 -0.00003 -0.00301 -0.00304 1.85853 R73 3.02417 0.00052 -0.00006 0.00240 0.00234 3.02651 R74 1.83495 0.00034 0.00010 0.00057 0.00067 1.83562 R75 2.81036 0.00026 -0.00014 0.00077 0.00063 2.81099 R76 2.81130 0.00030 -0.00011 0.00062 0.00051 2.81182 R77 2.78854 0.00007 -0.00002 0.00018 0.00016 2.78870 R78 3.02725 -0.00031 0.00035 -0.00205 -0.00170 3.02556 R79 3.04767 -0.00118 0.00021 -0.00129 -0.00108 3.04659 R80 3.00500 0.00043 0.00019 0.00205 0.00224 3.00724 R81 3.03608 -0.00148 -0.00064 0.00104 0.00039 3.03648 R82 3.11538 0.00001 0.00033 -0.00009 0.00024 3.11562 A1 2.02042 -0.00006 -0.00005 -0.00045 -0.00050 2.01992 A2 2.01303 0.00006 0.00009 0.00050 0.00060 2.01363 A3 2.24961 -0.00000 -0.00004 -0.00004 -0.00008 2.24954 A4 2.17312 -0.00024 -0.00013 -0.00008 -0.00023 2.17289 A5 2.13219 -0.00041 0.00004 -0.00063 -0.00060 2.13159 A6 1.97767 0.00065 0.00009 0.00054 0.00063 1.97829 A7 2.02990 -0.00003 0.00002 -0.00083 -0.00080 2.02910 A8 1.93445 0.00015 -0.00018 -0.00010 -0.00028 1.93418 A9 2.31653 -0.00012 0.00021 0.00074 0.00097 2.31751 A10 2.21933 -0.00012 -0.00004 0.00047 0.00042 2.21975 A11 1.83481 -0.00001 0.00021 -0.00001 0.00020 1.83501 A12 2.22894 0.00013 -0.00017 -0.00038 -0.00055 2.22839 A13 2.05787 0.00010 -0.00002 0.00042 0.00040 2.05827 A14 2.14387 -0.00029 0.00009 -0.00141 -0.00132 2.14255 A15 2.08141 0.00019 -0.00008 0.00101 0.00093 2.08234 A16 2.06694 0.00009 0.00000 0.00124 0.00124 2.06817 A17 2.06379 0.00018 0.00021 0.00100 0.00121 2.06499 A18 2.15242 -0.00027 -0.00021 -0.00223 -0.00243 2.14999 A19 2.13805 -0.00084 -0.00045 -0.00576 -0.00621 2.13184 A20 2.00676 0.00014 0.00007 0.00172 0.00179 2.00855 A21 2.13813 0.00070 0.00039 0.00419 0.00456 2.14269 A22 2.08338 -0.00009 0.00004 -0.00205 -0.00200 2.08138 A23 2.03424 0.00015 -0.00005 0.00185 0.00181 2.03605 A24 2.16553 -0.00006 0.00001 0.00020 0.00019 2.16572 A25 2.02210 0.00038 0.00023 0.00085 0.00108 2.02318 A26 2.12210 0.00039 0.00024 0.00157 0.00182 2.12392 A27 2.13896 -0.00078 -0.00048 -0.00242 -0.00290 2.13605 A28 2.01814 -0.00009 -0.00004 0.00012 0.00007 2.01821 A29 2.15770 0.00011 -0.00005 -0.00002 -0.00008 2.15763 A30 2.10734 -0.00002 0.00009 -0.00012 -0.00004 2.10730 A31 1.83117 0.00004 0.00008 -0.00011 -0.00003 1.83114 A32 1.90845 0.00004 0.00029 0.00152 0.00181 1.91027 A33 1.93550 -0.00006 -0.00004 0.00084 0.00078 1.93627 A34 1.92055 -0.00002 0.00013 -0.00081 -0.00069 1.91985 A35 1.93964 -0.00018 -0.00033 -0.00187 -0.00221 1.93743 A36 1.92633 0.00017 -0.00011 0.00044 0.00037 1.92670 A37 1.93554 -0.00035 0.00018 -0.00111 -0.00095 1.93459 A38 1.94762 0.00059 0.00009 0.00159 0.00167 1.94929 A39 1.94870 -0.00020 -0.00019 -0.00002 -0.00021 1.94849 A40 1.77369 -0.00092 0.00005 0.00027 0.00034 1.77403 A41 1.96117 0.00110 -0.00012 0.00116 0.00104 1.96221 A42 1.88980 -0.00025 0.00001 -0.00183 -0.00182 1.88797 A43 1.90145 0.00026 -0.00030 -0.00176 -0.00206 1.89938 A44 1.89555 0.00001 0.00029 0.00017 0.00046 1.89601 A45 1.90130 -0.00011 -0.00035 -0.00107 -0.00142 1.89988 A46 1.76863 0.00006 -0.00027 0.00031 0.00003 1.76866 A47 1.96995 -0.00022 0.00044 -0.00082 -0.00038 1.96956 A48 2.02080 0.00005 0.00018 0.00305 0.00323 2.02403 A49 1.92618 -0.00059 -0.00020 -0.00295 -0.00315 1.92303 A50 1.93809 -0.00051 0.00011 -0.00232 -0.00222 1.93587 A51 1.89644 0.00012 0.00011 -0.00045 -0.00032 1.89612 A52 1.78937 0.00068 0.00052 0.00268 0.00325 1.79262 A53 2.02186 0.00040 -0.00067 0.00122 0.00052 2.02238 A54 1.88966 -0.00011 0.00017 0.00189 0.00203 1.89169 A55 1.95937 0.00013 0.00004 0.00063 0.00068 1.96005 A56 1.94387 0.00026 0.00031 0.00064 0.00096 1.94483 A57 1.93872 -0.00032 -0.00024 -0.00071 -0.00095 1.93777 A58 1.80780 -0.00054 -0.00055 -0.00194 -0.00252 1.80528 A59 1.92893 0.00019 0.00012 -0.00025 -0.00012 1.92881 A60 1.87966 0.00029 0.00033 0.00162 0.00196 1.88162 A61 1.90944 -0.00072 -0.00005 -0.00426 -0.00431 1.90514 A62 1.91782 0.00102 0.00066 0.00440 0.00506 1.92288 A63 1.88916 0.00072 -0.00013 0.00105 0.00089 1.89005 A64 1.98845 0.00139 -0.00054 0.00121 0.00065 1.98909 A65 1.85896 0.00029 -0.00012 -0.00307 -0.00316 1.85580 A66 1.89681 -0.00277 0.00017 0.00049 0.00066 1.89746 A67 1.89792 -0.00029 -0.00011 0.00493 0.00482 1.90274 A68 1.91642 -0.00036 -0.00014 0.00294 0.00279 1.91921 A69 1.93410 -0.00022 -0.00063 -0.00512 -0.00575 1.92835 A70 1.98395 0.00026 0.00049 -0.00293 -0.00243 1.98152 A71 1.80680 0.00028 -0.00016 0.00152 0.00137 1.80816 A72 1.92237 0.00035 0.00050 -0.00163 -0.00113 1.92124 A73 1.92713 0.00017 -0.00012 0.00034 0.00022 1.92735 A74 1.87517 0.00067 -0.00062 -0.00159 -0.00219 1.87298 A75 1.92268 -0.00002 -0.00026 0.00253 0.00225 1.92494 A76 2.03028 -0.00078 -0.00036 0.00116 0.00078 2.03106 A77 1.80812 -0.00024 0.00064 -0.00263 -0.00194 1.80619 A78 1.89897 0.00018 0.00077 0.00042 0.00117 1.90014 A79 1.87492 -0.00017 -0.00032 0.00053 0.00021 1.87513 A80 1.86977 0.00031 0.00039 0.00287 0.00325 1.87302 A81 1.92296 -0.00034 -0.00048 -0.00498 -0.00545 1.91752 A82 2.03089 0.00011 0.00002 0.00199 0.00202 2.03291 A83 1.85378 0.00028 0.00025 0.00056 0.00079 1.85457 A84 1.91059 -0.00022 0.00007 -0.00148 -0.00139 1.90920 A85 1.90316 -0.00031 -0.00010 0.00115 0.00104 1.90420 A86 1.91856 0.00259 -0.00007 -0.00364 -0.00371 1.91485 A87 1.84815 0.00140 0.00039 0.00381 0.00420 1.85235 A88 1.95109 -0.00107 -0.00027 -0.00088 -0.00115 1.94994 A89 1.90976 0.00135 0.00007 0.00115 0.00122 1.91098 A90 1.93014 -0.00379 0.00002 -0.00130 -0.00129 1.92885 A91 1.90919 -0.00006 0.00019 0.00097 0.00116 1.91035 A92 1.91586 0.00134 0.00033 -0.00456 -0.00422 1.91164 A93 1.85557 0.00076 -0.00028 -0.00308 -0.00335 1.85222 A94 1.93312 -0.00066 -0.00034 -0.00055 -0.00090 1.93223 A95 1.91166 0.00052 0.00024 0.00018 0.00042 1.91208 A96 1.93674 -0.00182 -0.00014 0.00690 0.00676 1.94351 A97 1.93504 -0.00006 0.00003 -0.00038 -0.00035 1.93469 A98 2.07264 0.00012 0.00006 0.00025 0.00031 2.07295 A99 1.83209 -0.00049 0.00004 -0.00035 -0.00031 1.83178 A100 1.84559 -0.00031 -0.00016 -0.00008 -0.00024 1.84535 A101 2.23194 -0.00163 0.00062 -0.00042 0.00018 2.23212 A102 2.17400 0.00190 -0.00036 0.00249 0.00211 2.17611 A103 2.05789 -0.00093 -0.00067 -0.00384 -0.00441 2.05348 A104 2.11012 0.00034 -0.00013 -0.00144 -0.00143 2.10869 A105 2.11035 0.00058 -0.00035 0.00385 0.00364 2.11399 A106 2.05287 -0.00034 -0.00017 0.00295 0.00261 2.05549 A107 2.01870 0.00021 0.00006 0.00640 0.00632 2.02502 A108 2.06940 0.00048 0.00029 0.00582 0.00597 2.07536 A109 2.07391 0.00011 -0.00010 0.00104 0.00083 2.07474 A110 2.04979 -0.00003 -0.00024 0.00060 0.00024 2.05003 A111 2.15881 -0.00008 -0.00033 0.00005 -0.00040 2.15841 A112 1.94437 -0.00006 -0.00008 -0.00014 -0.00022 1.94415 A113 1.96010 -0.00032 -0.00038 -0.00357 -0.00395 1.95615 A114 1.89805 -0.00019 0.00120 -0.00985 -0.00865 1.88940 A115 1.91902 -0.00059 -0.00040 -0.00609 -0.00649 1.91253 A116 1.93785 0.00070 0.00038 0.00339 0.00387 1.94173 A117 1.88938 0.00001 -0.00066 0.00238 0.00171 1.89109 A118 1.86561 -0.00005 -0.00000 -0.00020 -0.00020 1.86540 A119 1.91233 0.00055 0.00021 0.00204 0.00224 1.91457 A120 1.90797 0.00019 0.00009 -0.00088 -0.00079 1.90718 A121 2.13634 0.00007 -0.00117 0.00054 -0.00063 2.13571 A122 2.10920 -0.00623 -0.00055 -0.00982 -0.01037 2.09884 A123 2.11507 -0.00360 -0.00072 -0.00518 -0.00590 2.10917 A124 2.24564 -0.00859 0.00073 -0.00979 -0.00906 2.23658 A125 1.81266 -0.00011 -0.00022 -0.00149 -0.00171 1.81095 A126 2.01164 -0.00000 0.00018 0.00043 0.00061 2.01225 A127 1.78298 0.00006 0.00034 0.00092 0.00126 1.78424 A128 2.02717 -0.00015 0.00011 -0.00134 -0.00123 2.02594 A129 1.77425 0.00015 0.00012 0.00161 0.00173 1.77597 A130 2.02034 0.00006 -0.00049 0.00007 -0.00042 2.01993 A131 2.05086 0.00007 -0.00074 0.00527 0.00452 2.05538 A132 1.86044 -0.00173 0.00020 -0.00628 -0.00608 1.85436 A133 1.72602 0.00032 0.00126 -0.00316 -0.00189 1.72412 A134 1.98919 -0.00055 0.00015 -0.00153 -0.00138 1.98781 A135 2.01560 -0.00225 -0.00040 -0.00051 -0.00091 2.01469 A136 1.78596 0.00480 -0.00028 0.00593 0.00565 1.79161 A137 2.04876 -0.00019 -0.00002 -0.00089 -0.00091 2.04785 A138 1.75736 0.00209 0.00035 0.00298 0.00332 1.76068 A139 1.73232 0.00245 -0.00017 -0.00021 -0.00038 1.73193 A140 2.06960 0.00075 0.00017 -0.00191 -0.00174 2.06786 A141 1.99070 0.00021 -0.00026 -0.00219 -0.00244 1.98826 A142 1.81759 -0.00539 -0.00009 0.00323 0.00314 1.82072 D1 3.12397 0.00002 0.00019 -0.00018 0.00001 3.12399 D2 -0.03561 0.00008 0.00038 0.00138 0.00176 -0.03386 D3 3.14089 0.00004 0.00020 0.00221 0.00241 -3.13989 D4 0.01723 -0.00002 0.00001 0.00067 0.00068 0.01790 D5 -3.10305 -0.00005 0.00016 0.00732 0.00749 -3.09556 D6 0.01671 -0.00001 0.00008 -0.00122 -0.00115 0.01557 D7 3.10277 0.00001 -0.00012 -0.00905 -0.00917 3.09360 D8 0.22245 -0.00020 -0.00045 -0.01747 -0.01791 0.20454 D9 -0.01758 -0.00003 -0.00003 -0.00073 -0.00076 -0.01834 D10 -2.89789 -0.00023 -0.00036 -0.00915 -0.00951 -2.90740 D11 0.04849 -0.00009 -0.00021 0.00492 0.00470 0.05320 D12 -3.07899 -0.00009 -0.00110 -0.00064 -0.00174 -3.08074 D13 3.12667 -0.00007 0.00096 0.00234 0.00331 3.12998 D14 -0.00082 -0.00007 0.00008 -0.00322 -0.00314 -0.00396 D15 -0.06475 0.00013 0.00062 -0.00231 -0.00169 -0.06644 D16 3.08535 0.00016 0.00103 -0.00483 -0.00379 3.08156 D17 -3.12563 0.00009 -0.00087 0.00104 0.00017 -3.12546 D18 0.02447 0.00012 -0.00045 -0.00148 -0.00193 0.02254 D19 -0.00954 0.00005 -0.00010 0.00278 0.00269 -0.00685 D20 3.05464 0.00009 0.00134 -0.00045 0.00088 3.05552 D21 -0.00011 -0.00001 -0.00026 -0.00429 -0.00455 -0.00466 D22 3.12427 -0.00002 0.00082 0.00250 0.00332 3.12759 D23 0.01024 0.00005 -0.00003 0.00234 0.00230 0.01255 D24 2.90165 -0.00041 0.00047 0.00986 0.01033 2.91199 D25 -3.11714 0.00005 -0.00092 -0.00327 -0.00420 -3.12134 D26 -0.22573 -0.00041 -0.00042 0.00425 0.00383 -0.22190 D27 0.03672 -0.00008 -0.00054 -0.00009 -0.00063 0.03610 D28 -3.11306 -0.00011 -0.00094 0.00232 0.00139 -3.11167 D29 -2.96336 0.00004 0.00083 -0.00623 -0.00544 -2.96880 D30 -0.38173 0.00056 0.00107 0.02177 0.02287 -0.35886 D31 0.18685 0.00007 0.00125 -0.00878 -0.00757 0.17928 D32 2.76848 0.00059 0.00149 0.01922 0.02074 2.78922 D33 0.01898 -0.00004 -0.00027 -0.00386 -0.00412 0.01486 D34 3.13607 0.00006 0.00018 0.00406 0.00423 3.14031 D35 -3.11250 -0.00004 -0.00068 -0.00564 -0.00632 -3.11882 D36 0.00459 0.00005 -0.00023 0.00228 0.00203 0.00662 D37 -0.94023 -0.00001 0.00179 -0.00409 -0.00230 -0.94253 D38 1.06235 0.00006 0.00213 -0.00382 -0.00170 1.06065 D39 -3.07388 -0.00007 0.00173 -0.00643 -0.00471 -3.07859 D40 2.19126 -0.00000 0.00220 -0.00231 -0.00010 2.19117 D41 -2.08934 0.00006 0.00254 -0.00204 0.00051 -2.08884 D42 0.05761 -0.00006 0.00214 -0.00465 -0.00251 0.05511 D43 3.04498 0.00011 -0.00144 0.00848 0.00707 3.05205 D44 0.00791 0.00013 0.00469 0.02365 0.02832 0.03624 D45 -0.07382 0.00004 -0.00185 0.00122 -0.00063 -0.07444 D46 -3.11088 0.00006 0.00428 0.01639 0.02062 -3.09026 D47 -0.00581 -0.00002 0.00018 -0.00047 -0.00029 -0.00610 D48 -3.13912 -0.00003 0.00050 -0.00102 -0.00053 -3.13964 D49 3.12588 0.00002 -0.00004 -0.00100 -0.00102 3.12486 D50 -0.00743 0.00000 0.00028 -0.00155 -0.00126 -0.00868 D51 -3.07579 -0.00006 0.00159 -0.00220 -0.00059 -3.07638 D52 -0.03874 -0.00009 -0.00450 -0.01770 -0.02223 -0.06097 D53 0.07545 -0.00009 0.00180 -0.00167 0.00015 0.07559 D54 3.11250 -0.00012 -0.00429 -0.01717 -0.02149 3.09101 D55 3.12164 0.00010 0.00051 0.01538 0.01589 3.13753 D56 -0.02234 0.00021 0.00092 0.00718 0.00810 -0.01424 D57 -0.02833 0.00012 0.00019 0.01596 0.01615 -0.01218 D58 3.11088 0.00023 0.00060 0.00776 0.00836 3.11924 D59 -2.17380 -0.00010 -0.00244 0.00141 -0.00103 -2.17483 D60 2.07965 -0.00000 -0.00231 0.00218 -0.00011 2.07954 D61 -0.05613 0.00002 -0.00217 0.00419 0.00203 -0.05411 D62 0.97664 -0.00012 -0.00210 0.00080 -0.00130 0.97534 D63 -1.05309 -0.00003 -0.00197 0.00158 -0.00038 -1.05348 D64 3.09431 0.00000 -0.00184 0.00358 0.00175 3.09606 D65 3.12600 0.00004 -0.00270 0.01531 0.01261 3.13861 D66 0.02426 0.00006 0.00455 -0.03491 -0.03036 -0.00610 D67 -0.01329 -0.00008 -0.00310 0.02325 0.02016 0.00687 D68 -3.11503 -0.00005 0.00416 -0.02697 -0.02281 -3.13784 D69 -0.63635 0.00011 0.00123 -0.00286 -0.00163 -0.63797 D70 -2.70188 0.00060 0.00091 -0.00029 0.00062 -2.70126 D71 1.52755 0.00008 0.00071 -0.00499 -0.00429 1.52326 D72 1.43588 0.00014 0.00144 -0.00137 0.00007 1.43595 D73 -0.62965 0.00062 0.00112 0.00121 0.00232 -0.62733 D74 -2.68341 0.00011 0.00092 -0.00349 -0.00258 -2.68600 D75 -2.83104 -0.00020 0.00143 -0.00285 -0.00141 -2.83245 D76 1.38661 0.00028 0.00111 -0.00028 0.00084 1.38745 D77 -0.66714 -0.00023 0.00091 -0.00498 -0.00407 -0.67121 D78 -1.77898 -0.00017 0.00136 -0.00692 -0.00555 -1.78453 D79 0.37512 0.00161 0.00179 -0.00356 -0.00177 0.37335 D80 2.46604 -0.00082 0.00160 -0.00432 -0.00272 2.46332 D81 2.44064 0.00048 0.00108 -0.00649 -0.00539 2.43525 D82 -1.68845 0.00227 0.00151 -0.00313 -0.00161 -1.69005 D83 0.40247 -0.00016 0.00132 -0.00388 -0.00255 0.39992 D84 0.37250 -0.00021 0.00119 -0.00717 -0.00598 0.36652 D85 2.52660 0.00157 0.00162 -0.00381 -0.00220 2.52441 D86 -1.66566 -0.00085 0.00143 -0.00457 -0.00314 -1.66880 D87 -0.85540 0.00029 0.00059 0.01227 0.01285 -0.84255 D88 1.33212 0.00053 0.00059 0.01167 0.01224 1.34436 D89 -3.00623 -0.00016 0.00059 0.01154 0.01214 -2.99409 D90 0.56716 -0.00005 0.00058 0.00871 0.00930 0.57646 D91 -1.53192 -0.00009 0.00054 0.00881 0.00935 -1.52258 D92 2.74227 -0.00023 0.00039 0.00806 0.00846 2.75073 D93 2.56356 0.00008 0.00068 0.00838 0.00906 2.57261 D94 0.46447 0.00004 0.00063 0.00848 0.00911 0.47358 D95 -1.54452 -0.00009 0.00049 0.00773 0.00822 -1.53630 D96 -1.54717 0.00006 0.00095 0.01184 0.01278 -1.53438 D97 2.63694 0.00002 0.00090 0.01193 0.01283 2.64977 D98 0.62794 -0.00012 0.00076 0.01119 0.01195 0.63989 D99 -2.92942 -0.00001 -0.00275 -0.00525 -0.00800 -2.93743 D100 -0.78893 -0.00051 -0.00267 0.00016 -0.00251 -0.79144 D101 1.29643 0.00023 -0.00190 -0.00237 -0.00428 1.29216 D102 1.35297 -0.00033 -0.00240 -0.00348 -0.00588 1.34709 D103 -2.78972 -0.00083 -0.00232 0.00193 -0.00039 -2.79011 D104 -0.70436 -0.00009 -0.00155 -0.00060 -0.00215 -0.70651 D105 -0.78473 -0.00012 -0.00285 -0.00435 -0.00720 -0.79192 D106 1.35577 -0.00062 -0.00277 0.00107 -0.00170 1.35406 D107 -2.84206 0.00012 -0.00200 -0.00147 -0.00347 -2.84553 D108 2.18311 0.00009 0.00639 -0.00137 0.00502 2.18813 D109 -1.98567 0.00019 0.00605 -0.00489 0.00116 -1.98451 D110 0.04145 0.00014 0.00615 -0.00294 0.00321 0.04465 D111 2.80562 0.00004 -0.00310 0.00189 -0.00122 2.80440 D112 0.66323 -0.00042 -0.00190 0.00287 0.00097 0.66420 D113 -1.41928 -0.00004 -0.00312 0.00356 0.00044 -1.41883 D114 -1.42046 -0.00050 -0.00299 -0.00111 -0.00411 -1.42457 D115 2.72033 -0.00096 -0.00179 -0.00013 -0.00192 2.71842 D116 0.63783 -0.00058 -0.00300 0.00055 -0.00245 0.63538 D117 0.72502 0.00027 -0.00341 0.00264 -0.00077 0.72425 D118 -1.41736 -0.00019 -0.00221 0.00362 0.00142 -1.41594 D119 2.78332 0.00019 -0.00342 0.00430 0.00089 2.78421 D120 1.26081 -0.00031 -0.00449 0.00570 0.00121 1.26202 D121 -0.91846 0.00008 -0.00382 0.00911 0.00531 -0.91315 D122 -2.91569 -0.00093 -0.00420 0.00375 -0.00047 -2.91616 D123 2.03421 0.00009 0.00091 -0.00893 -0.00801 2.02621 D124 -0.06026 -0.00026 0.00064 -0.01433 -0.01369 -0.07395 D125 -2.19141 -0.00025 0.00033 -0.01415 -0.01382 -2.20523 D126 -2.13939 0.00005 0.00079 -0.00901 -0.00822 -2.14761 D127 2.04932 -0.00030 0.00051 -0.01441 -0.01390 2.03542 D128 -0.08183 -0.00029 0.00020 -0.01423 -0.01403 -0.09586 D129 -0.09556 0.00013 0.00080 -0.00952 -0.00872 -0.10428 D130 -2.19003 -0.00022 0.00052 -0.01492 -0.01440 -2.20444 D131 1.96200 -0.00021 0.00021 -0.01474 -0.01453 1.94747 D132 1.56648 -0.00022 -0.00136 -0.01611 -0.01748 1.54900 D133 -0.62037 -0.00029 -0.00133 -0.01623 -0.01757 -0.63794 D134 -2.58374 0.00010 -0.00091 -0.01469 -0.01560 -2.59934 D135 0.94115 0.00034 -0.00018 0.02080 0.02062 0.96177 D136 3.05723 0.00102 -0.00054 0.01917 0.01863 3.07586 D137 -1.09338 -0.00068 -0.00062 0.01911 0.01849 -1.07490 D138 -1.20840 -0.00050 -0.00023 0.02214 0.02192 -1.18648 D139 0.90768 0.00017 -0.00058 0.02050 0.01993 0.92761 D140 3.04025 -0.00152 -0.00067 0.02044 0.01978 3.06004 D141 3.00535 0.00017 0.00014 0.02491 0.02505 3.03040 D142 -1.16175 0.00085 -0.00021 0.02328 0.02305 -1.13870 D143 0.97082 -0.00085 -0.00030 0.02322 0.02291 0.99373 D144 -2.05834 -0.00008 -0.00324 0.01053 0.00730 -2.05104 D145 -0.00671 -0.00040 -0.00342 0.00448 0.00106 -0.00564 D146 2.14262 -0.00015 -0.00405 0.00438 0.00033 2.14295 D147 -2.72403 0.00003 0.00092 0.01633 0.01725 -2.70678 D148 1.44908 -0.00035 0.00068 0.01846 0.01914 1.46822 D149 -0.67811 0.00069 0.00069 0.01389 0.01458 -0.66353 D150 1.42888 0.00049 0.00081 0.00981 0.01062 1.43950 D151 -0.68120 0.00011 0.00057 0.01194 0.01251 -0.66868 D152 -2.80838 0.00115 0.00059 0.00736 0.00795 -2.80043 D153 -0.58945 -0.00026 0.00036 0.01079 0.01116 -0.57829 D154 -2.69952 -0.00064 0.00013 0.01292 0.01304 -2.68648 D155 1.45648 0.00040 0.00014 0.00834 0.00848 1.46496 D156 -1.34270 0.00009 0.00205 -0.01341 -0.01136 -1.35406 D157 0.68926 -0.00020 0.00156 -0.00919 -0.00764 0.68162 D158 2.81637 0.00045 0.00231 -0.01260 -0.01030 2.80607 D159 -3.06433 0.00022 0.00487 0.00336 0.00824 -3.05609 D160 0.38396 0.00042 0.00442 -0.00607 -0.00165 0.38231 D161 -0.89503 0.00043 0.00397 0.00335 0.00730 -0.88774 D162 2.55325 0.00063 0.00351 -0.00607 -0.00259 2.55066 D163 1.13758 -0.00023 0.00512 0.00101 0.00615 1.14373 D164 -1.69733 -0.00003 0.00467 -0.00841 -0.00373 -1.70106 D165 1.65989 0.00083 0.00422 -0.00217 0.00205 1.66194 D166 -0.40149 0.00078 0.00414 -0.00232 0.00179 -0.39970 D167 -2.57194 0.00174 0.00376 -0.00239 0.00138 -2.57056 D168 -3.04618 -0.00044 -0.00283 -0.05065 -0.05349 -3.09967 D169 0.20309 -0.00032 0.00354 -0.03455 -0.03101 0.17208 D170 -0.94894 -0.00035 -0.00293 -0.04652 -0.04945 -0.99839 D171 2.30033 -0.00024 0.00343 -0.03042 -0.02697 2.27337 D172 1.15207 -0.00008 -0.00253 -0.04554 -0.04809 1.10398 D173 -1.88185 0.00003 0.00384 -0.02944 -0.02560 -1.90745 D174 1.64636 0.00012 -0.00155 0.01335 0.01179 1.65815 D175 -0.37906 0.00034 -0.00107 0.01492 0.01385 -0.36520 D176 -2.58496 0.00017 -0.00131 0.01302 0.01172 -2.57324 D177 2.69533 0.00264 -0.00522 -0.00647 -0.01168 2.68364 D178 0.64644 0.00156 -0.00535 -0.01047 -0.01582 0.63062 D179 -1.51018 0.00453 -0.00506 -0.00928 -0.01434 -1.52452 D180 -2.17162 -0.00099 0.00157 0.01094 0.01250 -2.15912 D181 -0.11056 -0.00036 0.00177 0.01046 0.01222 -0.09835 D182 2.02911 -0.00205 0.00141 0.01449 0.01590 2.04501 D183 2.73160 -0.00016 0.00141 0.00343 0.00484 2.73644 D184 0.49425 0.00012 0.00132 0.00606 0.00738 0.50163 D185 -1.71153 -0.00001 0.00157 0.00502 0.00659 -1.70494 D186 -1.52753 0.00001 -0.00025 -0.00180 -0.00204 -1.52958 D187 0.70022 -0.00018 -0.00012 -0.00336 -0.00347 0.69675 D188 2.90900 -0.00008 -0.00058 -0.00287 -0.00345 2.90555 D189 1.37402 -0.00068 0.01539 -0.09045 -0.07506 1.29896 D190 -0.88241 0.00160 0.01561 -0.08684 -0.07122 -0.95363 D191 -2.72882 -0.00324 0.01541 -0.09053 -0.07512 -2.80393 D192 -0.16690 0.00014 0.00313 0.00439 0.00751 -0.15939 D193 -2.44009 -0.00247 0.00262 0.00501 0.00764 -2.43245 D194 1.98576 0.00208 0.00268 0.00103 0.00371 1.98947 D195 -2.97525 -0.00051 0.00348 -0.02350 -0.02003 -2.99528 D196 -1.10541 -0.00056 0.00337 -0.02435 -0.02098 -1.12639 D197 1.10783 -0.00060 0.00330 -0.02479 -0.02150 1.08633 D198 1.72665 -0.00027 0.00351 0.01478 0.01831 1.74496 D199 -0.56486 0.00154 0.00423 0.01425 0.01848 -0.54638 D200 -2.75340 0.00129 0.00484 0.01162 0.01645 -2.73694 D201 2.84675 0.00153 -0.00090 -0.01525 -0.01616 2.83059 D202 0.58683 -0.00054 -0.00130 -0.01531 -0.01661 0.57022 D203 -1.64759 0.00340 -0.00100 -0.01378 -0.01477 -1.66237 D204 -2.65887 0.00134 0.00191 0.01000 0.01191 -2.64697 D205 -0.45400 0.00043 0.00166 0.01399 0.01565 -0.43835 D206 1.71710 0.00190 0.00141 0.01607 0.01749 1.73459 D207 -2.94475 -0.00133 -0.00114 -0.01420 -0.01535 -2.96009 D208 -0.75139 0.00018 -0.00141 -0.01656 -0.01797 -0.76936 D209 1.53058 -0.00303 -0.00144 -0.01802 -0.01946 1.51112 Item Value Threshold Converged? Maximum Force 0.008593 0.002500 NO RMS Force 0.000989 0.001667 YES Maximum Displacement 0.215998 0.010000 NO RMS Displacement 0.051657 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.148327 -4.620946 -3.696441 2 1 0 -1.844013 -0.568397 1.303015 3 1 0 7.505065 0.119934 3.448608 4 1 0 5.217214 0.404971 2.671403 5 1 0 6.051542 -1.434285 -1.006725 6 1 0 9.149030 -0.284961 1.525784 7 1 0 8.667856 -1.839419 2.177450 8 1 0 -5.764069 1.485048 0.653740 9 1 0 2.815335 0.863926 2.684983 10 1 0 -4.136680 -0.176252 1.284103 11 1 0 3.425128 -1.398888 2.199314 12 1 0 -4.718806 1.869442 -1.921416 13 1 0 1.916453 1.123529 -0.226397 14 1 0 -4.360844 -1.411052 -1.510246 15 1 0 4.007244 -0.815116 -0.563271 16 1 0 -4.209999 3.442339 -0.093155 17 1 0 -3.178365 2.240144 0.724365 18 1 0 3.356728 3.228111 1.404578 19 1 0 1.594852 3.030216 1.607072 20 1 0 1.769974 -4.673940 -1.583890 21 1 0 1.727293 -3.457972 -0.342720 22 1 0 10.445518 -2.629819 -1.137878 23 1 0 10.263770 -1.929953 0.440486 24 1 0 -7.237584 0.228474 -0.480892 25 1 0 0.382089 0.736218 1.463609 26 1 0 1.227049 -1.568977 0.948101 27 6 0 -1.783998 -4.091284 -2.818487 28 6 0 -1.697861 -1.339470 0.561260 29 6 0 -0.842005 -2.875186 -0.650521 30 6 0 -2.088447 -2.611064 -1.215327 31 6 0 -0.031011 -3.810873 -1.333837 32 6 0 7.220925 -0.268458 2.474689 33 6 0 5.956653 -0.108656 2.067911 34 6 0 6.414388 -1.137810 -0.028408 35 6 0 7.711562 -1.346529 0.285703 36 6 0 8.539022 -1.987989 -0.766837 37 6 0 8.277871 -0.955183 1.640508 38 6 0 -5.428860 0.830550 -0.164483 39 6 0 2.300641 0.463514 1.797207 40 6 0 -4.720004 -0.432796 0.393760 41 6 0 3.013327 -0.836104 1.350313 42 6 0 -4.302464 1.480570 -0.987639 43 6 0 2.586302 1.390958 0.603340 44 6 0 -3.801942 -0.842692 -0.762246 45 6 0 4.142055 -0.323641 0.405601 46 6 0 -3.549681 2.584358 -0.246375 47 6 0 2.439981 2.866623 0.933046 48 7 0 -2.622147 -3.184290 -2.296332 49 7 0 -0.550240 -4.424754 -2.417989 50 7 0 -0.623852 -2.072925 0.459699 51 7 0 -2.647635 -1.615757 -0.414484 52 7 0 5.493560 -0.573094 0.827588 53 7 0 1.226761 -4.113777 -0.940620 54 7 0 9.858351 -2.192950 -0.443086 55 8 0 -7.304476 -2.914232 1.857325 56 8 0 -6.189457 -0.993078 3.056832 57 8 0 -0.919623 1.385127 -2.226996 58 8 0 1.405561 5.517469 -1.644794 59 8 0 8.098795 -2.334900 -1.863161 60 8 0 -7.921970 -0.478863 1.150605 61 8 0 -0.710636 1.747662 0.376434 62 8 0 0.220993 5.048802 0.655272 63 8 0 -3.370108 0.418827 -1.312451 64 8 0 3.938404 1.096912 0.266915 65 8 0 -6.481857 0.512297 -1.037678 66 8 0 0.943592 0.262487 2.110374 67 8 0 2.140442 -1.641154 0.583829 68 8 0 -5.571751 -1.539413 0.708060 69 8 0 -2.448791 3.063711 -1.038908 70 8 0 2.263674 3.663627 -0.271318 71 8 0 -0.005602 3.493133 -1.441738 72 15 0 -6.857946 -1.390625 1.649835 73 15 0 -1.011491 2.338169 -0.955774 74 15 0 0.925224 4.489316 -0.514674 75 1 0 -8.020603 -3.160224 1.247099 76 1 0 -6.846023 -0.660620 3.692508 77 1 0 -1.704384 0.792335 -2.224969 78 1 0 1.030900 6.395731 -1.466345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0831503 0.0297095 0.0249271 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7619.4159252139 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65091401 A.U. after 12 cycles Convg = 0.2979D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004930852 RMS 0.000590373 Step number 79 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.32D-01 RLast= 2.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.21175 0.00241 0.00283 0.00311 0.00463 Eigenvalues --- 0.00524 0.00681 0.00741 0.00871 0.01010 Eigenvalues --- 0.01097 0.01270 0.01372 0.01521 0.01591 Eigenvalues --- 0.01835 0.01902 0.01983 0.02062 0.02139 Eigenvalues --- 0.02229 0.02248 0.02280 0.02332 0.02378 Eigenvalues --- 0.02440 0.02497 0.02589 0.02623 0.02679 Eigenvalues --- 0.02719 0.02881 0.02959 0.03156 0.03181 Eigenvalues --- 0.03365 0.03484 0.03524 0.03609 0.03758 Eigenvalues --- 0.03966 0.04010 0.04181 0.04439 0.04496 Eigenvalues --- 0.04822 0.04899 0.05025 0.05044 0.05169 Eigenvalues --- 0.05206 0.05271 0.05323 0.05462 0.05493 Eigenvalues --- 0.05585 0.05720 0.05797 0.05871 0.05904 Eigenvalues --- 0.06034 0.06112 0.06148 0.06356 0.06596 Eigenvalues --- 0.06786 0.07071 0.07116 0.07251 0.07679 Eigenvalues --- 0.07950 0.08368 0.08589 0.08777 0.08791 Eigenvalues --- 0.10014 0.10299 0.11000 0.11146 0.11524 Eigenvalues --- 0.12013 0.12103 0.12915 0.13778 0.14233 Eigenvalues --- 0.14415 0.14645 0.14722 0.15170 0.15207 Eigenvalues --- 0.15366 0.15515 0.15694 0.15830 0.15964 Eigenvalues --- 0.15969 0.15989 0.16000 0.16005 0.16031 Eigenvalues --- 0.16045 0.16067 0.16156 0.16410 0.16526 Eigenvalues --- 0.16884 0.17184 0.17356 0.17768 0.18488 Eigenvalues --- 0.18924 0.19311 0.19707 0.20174 0.20492 Eigenvalues --- 0.20634 0.21022 0.21175 0.21515 0.21888 Eigenvalues --- 0.22260 0.22300 0.22675 0.23120 0.23419 Eigenvalues --- 0.23461 0.23578 0.23949 0.24433 0.24856 Eigenvalues --- 0.24955 0.25073 0.25184 0.25211 0.25605 Eigenvalues --- 0.25664 0.25842 0.26283 0.26753 0.27129 Eigenvalues --- 0.27686 0.27863 0.28225 0.28940 0.29285 Eigenvalues --- 0.30049 0.33330 0.33843 0.33927 0.34048 Eigenvalues --- 0.34093 0.34181 0.34246 0.34296 0.34318 Eigenvalues --- 0.34345 0.34382 0.34475 0.34512 0.34549 Eigenvalues --- 0.34559 0.34747 0.35865 0.36727 0.37179 Eigenvalues --- 0.38011 0.38497 0.39461 0.39842 0.40016 Eigenvalues --- 0.40838 0.41677 0.42879 0.43038 0.43622 Eigenvalues --- 0.43910 0.44326 0.44803 0.48237 0.48418 Eigenvalues --- 0.48555 0.49293 0.49772 0.50152 0.50803 Eigenvalues --- 0.50868 0.51086 0.51354 0.51797 0.52893 Eigenvalues --- 0.52923 0.53243 0.53458 0.55258 0.55517 Eigenvalues --- 0.56024 0.56412 0.56817 0.57648 0.58911 Eigenvalues --- 0.60768 0.60904 0.61134 0.61560 0.62450 Eigenvalues --- 0.63938 0.65721 0.71645 0.73650 0.76596 Eigenvalues --- 0.76802 0.77470 0.78648 0.85551 0.90807 Eigenvalues --- 0.93140 0.94641 0.95559 0.96973 0.98979 Eigenvalues --- 0.99436 1.00120 1.00636 1.01137 1.01291 Eigenvalues --- 2.07239 5.21062 18.265481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.211746 Eigenvector: 1 R1 -0.00478 R2 -0.00085 R3 -0.00642 R4 -0.00735 R5 -0.00141 R6 0.00250 R7 -0.00063 R8 0.00769 R9 -0.01169 R10 0.00083 R11 0.00813 R12 -0.00042 R13 0.00427 R14 0.00230 R15 -0.00161 R16 0.00243 R17 -0.00088 R18 -0.00202 R19 0.00195 R20 -0.00364 R21 -0.00722 R22 -0.00710 R23 -0.00755 R24 0.00316 R25 -0.00739 R26 -0.01859 R27 -0.00025 R28 0.00396 R29 0.00366 R30 -0.00022 R31 0.00180 R32 -0.00717 R33 -0.00950 R34 0.00413 R35 -0.01253 R36 -0.00058 R37 0.00336 R38 0.00280 R39 0.00229 R40 -0.00874 R41 -0.00370 R42 -0.00539 R43 -0.00965 R44 0.00258 R45 -0.00405 R46 0.00301 R47 0.01357 R48 -0.00753 R49 -0.00625 R50 -0.01808 R51 0.00520 R52 -0.04580 R53 0.01791 R54 -0.00301 R55 0.00606 R56 0.01583 R57 -0.02831 R58 -0.00508 R59 -0.02389 R60 -0.01411 R61 0.00686 R62 -0.00466 R63 -0.01959 R64 0.01278 R65 -0.01656 R66 0.01418 R67 -0.00395 R68 -0.00287 R69 -0.00689 R70 -0.00766 R71 0.01086 R72 -0.01719 R73 -0.00046 R74 -0.00810 R75 -0.00018 R76 -0.00950 R77 -0.00279 R78 0.00795 R79 -0.00699 R80 -0.00808 R81 0.02764 R82 0.02167 A1 -0.00092 A2 -0.00116 A3 0.00138 A4 -0.00675 A5 0.01038 A6 -0.00551 A7 0.00614 A8 0.00467 A9 -0.01419 A10 -0.00769 A11 -0.00464 A12 0.01244 A13 0.00061 A14 -0.01489 A15 0.01438 A16 0.00528 A17 0.00236 A18 -0.00769 A19 -0.00425 A20 0.00708 A21 -0.00297 A22 0.01520 A23 -0.01176 A24 -0.00367 A25 0.00757 A26 -0.00508 A27 -0.00255 A28 0.00605 A29 -0.00376 A30 -0.00227 A31 0.00199 A32 -0.00301 A33 -0.00239 A34 -0.00134 A35 -0.00319 A36 0.00751 A37 -0.00601 A38 -0.01189 A39 0.00655 A40 0.00258 A41 0.02315 A42 -0.01543 A43 0.01407 A44 0.01833 A45 -0.05005 A46 -0.01762 A47 0.00270 A48 0.03651 A49 0.02610 A50 0.01999 A51 0.00376 A52 -0.01943 A53 -0.03471 A54 0.00504 A55 -0.00062 A56 -0.01425 A57 0.00341 A58 -0.01998 A59 0.02680 A60 0.00356 A61 -0.00068 A62 0.01527 A63 -0.00802 A64 0.00119 A65 -0.00388 A66 -0.00524 A67 -0.02420 A68 -0.00591 A69 0.00010 A70 -0.00097 A71 0.01440 A72 0.01741 A73 -0.01733 A74 -0.00933 A75 0.03283 A76 0.06150 A77 -0.00177 A78 -0.06563 A79 -0.02153 A80 -0.01697 A81 0.01208 A82 0.00520 A83 0.02310 A84 -0.00105 A85 0.00125 A86 -0.00054 A87 0.04766 A88 -0.00600 A89 -0.01702 A90 -0.02247 A91 0.00387 A92 0.00916 A93 -0.05243 A94 -0.04968 A95 0.01458 A96 0.07423 A97 0.00130 A98 -0.00350 A99 -0.00094 A100 0.00684 A101 -0.02429 A102 0.01361 A103 0.01165 A104 0.00844 A105 -0.01730 A106 -0.01025 A107 0.00247 A108 -0.01684 A109 0.00014 A110 0.00000 A111 -0.00032 A112 0.00639 A113 0.00487 A114 0.00510 A115 -0.01278 A116 0.00340 A117 -0.03925 A118 0.01771 A119 -0.01855 A120 0.06760 A121 -0.00192 A122 -0.08183 A123 0.05655 A124 0.03701 A125 0.01863 A126 -0.00581 A127 -0.01486 A128 -0.01321 A129 0.00747 A130 0.00969 A131 -0.01983 A132 0.02064 A133 0.01270 A134 -0.01149 A135 0.04042 A136 -0.04289 A137 0.00268 A138 -0.04874 A139 -0.02425 A140 -0.00090 A141 -0.04002 A142 0.11819 D1 0.02269 D2 -0.03225 D3 -0.02526 D4 0.02952 D5 0.02481 D6 -0.04409 D7 -0.04932 D8 -0.03639 D9 0.01807 D10 0.03099 D11 0.01758 D12 0.00240 D13 -0.02851 D14 -0.04369 D15 -0.02108 D16 -0.03907 D17 0.03646 D18 0.01847 D19 0.05418 D20 -0.00092 D21 0.00717 D22 0.02557 D23 0.01623 D24 -0.00313 D25 0.00108 D26 -0.01829 D27 0.00059 D28 0.01783 D29 0.04921 D30 -0.00082 D31 0.03103 D32 -0.01899 D33 0.00032 D34 -0.01077 D35 0.00743 D36 -0.00366 D37 0.01249 D38 0.01244 D39 0.01256 D40 0.00540 D41 0.00535 D42 0.00548 D43 -0.01013 D44 -0.03370 D45 0.00033 D46 -0.02324 D47 0.02060 D48 0.02898 D49 -0.00544 D50 0.00294 D51 -0.02524 D52 0.00037 D53 0.00003 D54 0.02564 D55 -0.00004 D56 0.00282 D57 -0.00850 D58 -0.00564 D59 -0.00478 D60 -0.00381 D61 -0.00510 D62 0.00410 D63 0.00507 D64 0.00378 D65 0.03167 D66 -0.03525 D67 0.02891 D68 -0.03801 D69 0.01667 D70 -0.00785 D71 0.01678 D72 0.00163 D73 -0.02288 D74 0.00174 D75 -0.00504 D76 -0.02956 D77 -0.00493 D78 0.00007 D79 0.02034 D80 0.01189 D81 0.01095 D82 0.03121 D83 0.02276 D84 -0.01010 D85 0.01016 D86 0.00171 D87 -0.04704 D88 -0.03188 D89 -0.02571 D90 0.01349 D91 0.04315 D92 0.03776 D93 0.03111 D94 0.06077 D95 0.05538 D96 0.06526 D97 0.09492 D98 0.08953 D99 -0.05513 D100 -0.08141 D101 -0.05170 D102 -0.06961 D103 -0.09589 D104 -0.06617 D105 -0.08056 D106 -0.10683 D107 -0.07712 D108 -0.19375 D109 -0.20901 D110 -0.20431 D111 -0.04105 D112 -0.06084 D113 -0.01189 D114 -0.01227 D115 -0.03206 D116 0.01689 D117 -0.06067 D118 -0.08046 D119 -0.03151 D120 -0.01224 D121 -0.02439 D122 0.01706 D123 -0.05206 D124 -0.01712 D125 -0.03698 D126 -0.07210 D127 -0.03715 D128 -0.05702 D129 -0.04977 D130 -0.01482 D131 -0.03468 D132 0.05712 D133 0.03571 D134 0.04393 D135 0.09258 D136 0.08983 D137 0.04802 D138 0.08085 D139 0.07810 D140 0.03629 D141 0.08861 D142 0.08586 D143 0.04405 D144 -0.00089 D145 -0.00771 D146 -0.01159 D147 0.11876 D148 0.13966 D149 0.10440 D150 0.15531 D151 0.17622 D152 0.14095 D153 0.12642 D154 0.14733 D155 0.11206 D156 0.03552 D157 0.01522 D158 0.03131 D159 -0.10468 D160 -0.08707 D161 -0.09128 D162 -0.07367 D163 -0.10240 D164 -0.08479 D165 -0.01574 D166 -0.01000 D167 -0.04711 D168 0.08254 D169 0.05598 D170 0.04518 D171 0.01861 D172 0.07847 D173 0.05191 D174 0.02241 D175 0.02911 D176 0.00827 D177 -0.08771 D178 -0.10672 D179 -0.07244 D180 -0.10062 D181 -0.11770 D182 -0.12050 D183 0.00609 D184 0.01246 D185 0.01487 D186 -0.00756 D187 -0.00920 D188 0.00064 D189 0.02728 D190 0.04025 D191 0.07669 D192 -0.10781 D193 -0.06754 D194 -0.17374 D195 0.10498 D196 0.12271 D197 0.11757 D198 0.06428 D199 0.08237 D200 0.06912 D201 0.18207 D202 0.22112 D203 0.17146 D204 0.08400 D205 0.09051 D206 0.06890 D207 -0.04169 D208 -0.07515 D209 -0.01002 Cosine: 0.535 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.84669 0.30713 -0.09683 -0.06926 -0.04446 DIIS coeff's: 0.05673 Cosine: 0.628 > 0.620 Length: 1.421 GDIIS step was calculated using 6 of the last 79 vectors. Iteration 1 RMS(Cart)= 0.04682035 RMS(Int)= 0.00026493 Iteration 2 RMS(Cart)= 0.00085535 RMS(Int)= 0.00003765 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003765 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05632 -0.00012 0.00009 -0.00006 0.00003 2.05634 R2 2.04065 -0.00004 0.00009 -0.00017 -0.00008 2.04057 R3 2.05286 -0.00022 0.00010 -0.00008 0.00002 2.05288 R4 2.04823 -0.00021 0.00028 -0.00036 -0.00008 2.04815 R5 2.04986 -0.00004 -0.00011 0.00038 0.00028 2.05014 R6 2.08836 -0.00002 0.00005 -0.00021 -0.00017 2.08819 R7 2.08921 0.00005 -0.00003 0.00027 0.00024 2.08945 R8 2.07889 -0.00019 0.00005 -0.00043 -0.00038 2.07851 R9 2.08161 -0.00022 -0.00014 0.00002 -0.00012 2.08148 R10 2.06905 0.00015 0.00000 0.00015 0.00016 2.06921 R11 2.07621 -0.00020 0.00039 -0.00049 -0.00010 2.07612 R12 2.06707 -0.00010 0.00019 -0.00008 0.00011 2.06719 R13 2.07757 0.00005 -0.00015 0.00023 0.00008 2.07765 R14 2.06569 0.00014 -0.00003 0.00038 0.00035 2.06604 R15 2.06874 -0.00004 -0.00037 -0.00009 -0.00046 2.06828 R16 2.06632 -0.00010 0.00005 -0.00021 -0.00016 2.06615 R17 2.06897 -0.00004 -0.00002 -0.00027 -0.00030 2.06867 R18 2.06443 0.00006 0.00003 0.00014 0.00017 2.06459 R19 2.06605 -0.00015 0.00005 -0.00022 -0.00017 2.06588 R20 1.91102 -0.00021 0.00015 -0.00038 -0.00023 1.91079 R21 1.92538 -0.00031 0.00015 -0.00031 -0.00017 1.92522 R22 1.90699 -0.00008 0.00014 0.00008 0.00022 1.90721 R23 1.90312 -0.00009 0.00013 0.00007 0.00020 1.90332 R24 1.85317 -0.00037 0.00008 -0.00022 -0.00014 1.85303 R25 1.84963 -0.00020 -0.00008 -0.00032 -0.00040 1.84923 R26 1.86327 0.00004 -0.00008 0.00098 0.00090 1.86416 R27 2.53377 0.00019 0.00000 -0.00005 -0.00004 2.53372 R28 2.53093 0.00012 0.00007 -0.00003 0.00004 2.53098 R29 2.46518 -0.00048 0.00002 0.00036 0.00038 2.46556 R30 2.62562 -0.00036 -0.00040 -0.00099 -0.00139 2.62423 R31 2.63370 0.00009 0.00000 0.00001 0.00000 2.63370 R32 2.67257 -0.00036 0.00002 0.00037 0.00039 2.67296 R33 2.62107 0.00003 -0.00029 0.00033 0.00004 2.62112 R34 2.52262 -0.00010 0.00016 -0.00009 0.00006 2.52269 R35 2.63525 -0.00002 -0.00010 -0.00014 -0.00024 2.63501 R36 2.55066 -0.00012 0.00006 -0.00027 -0.00021 2.55046 R37 2.55523 -0.00004 -0.00005 -0.00039 -0.00043 2.55480 R38 2.52785 -0.00003 0.00001 -0.00005 -0.00005 2.52780 R39 2.85629 0.00002 0.00013 0.00010 0.00022 2.85651 R40 2.65139 -0.00016 -0.00101 -0.00011 -0.00112 2.65027 R41 2.55280 0.00009 0.00006 0.00019 0.00026 2.55306 R42 2.60450 -0.00018 -0.00028 0.00017 -0.00011 2.60440 R43 2.80546 0.00000 -0.00022 -0.00088 -0.00110 2.80436 R44 2.87173 0.00007 0.00005 0.00040 0.00044 2.87218 R45 2.59619 -0.00009 0.00068 0.00069 0.00137 2.59756 R46 2.32680 0.00017 -0.00008 0.00010 0.00002 2.32682 R47 2.93374 0.00012 -0.00002 0.00031 0.00029 2.93403 R48 2.90851 0.00002 -0.00057 0.00203 0.00147 2.90998 R49 2.65408 -0.00027 -0.00026 -0.00070 -0.00096 2.65312 R50 2.92550 0.00083 -0.00017 -0.00049 -0.00064 2.92486 R51 2.90740 0.00013 -0.00049 -0.00075 -0.00121 2.90619 R52 2.65913 -0.00027 -0.00016 0.00018 0.00001 2.65914 R53 2.89517 -0.00005 -0.00038 0.00033 -0.00005 2.89512 R54 2.70492 0.00067 -0.00003 0.00211 0.00208 2.70700 R55 2.94526 -0.00045 -0.00098 0.00016 -0.00084 2.94442 R56 2.67083 -0.00021 -0.00022 -0.00003 -0.00026 2.67057 R57 2.88733 -0.00082 0.00068 -0.00161 -0.00093 2.88640 R58 2.73984 -0.00039 0.00022 -0.00158 -0.00136 2.73848 R59 2.87071 -0.00002 -0.00042 0.00021 -0.00021 2.87050 R60 2.69100 0.00021 0.00026 0.00034 0.00061 2.69161 R61 2.70633 0.00022 -0.00046 0.00257 0.00211 2.70844 R62 2.72582 -0.00108 0.00008 -0.00282 -0.00275 2.72307 R63 2.71678 0.00011 -0.00098 0.00329 0.00230 2.71909 R64 2.72454 -0.00051 0.00080 -0.00156 -0.00079 2.72375 R65 2.71874 -0.00041 -0.00024 0.00199 0.00175 2.72049 R66 2.74940 0.00064 -0.00055 -0.00057 -0.00112 2.74828 R67 3.02582 -0.00004 -0.00019 -0.00010 -0.00029 3.02553 R68 1.83773 -0.00015 -0.00001 0.00015 0.00015 1.83788 R69 3.03803 -0.00054 -0.00019 -0.00070 -0.00088 3.03715 R70 1.83770 -0.00005 -0.00009 0.00021 0.00013 1.83782 R71 3.00742 0.00134 0.00002 0.00199 0.00201 3.00943 R72 1.85853 -0.00001 -0.00100 -0.00206 -0.00306 1.85547 R73 3.02651 -0.00018 0.00013 0.00139 0.00152 3.02803 R74 1.83562 0.00019 -0.00021 0.00043 0.00022 1.83584 R75 2.81099 0.00003 0.00019 0.00060 0.00079 2.81178 R76 2.81182 -0.00029 0.00008 -0.00037 -0.00029 2.81152 R77 2.78870 0.00004 -0.00000 0.00021 0.00021 2.78891 R78 3.02556 0.00028 -0.00054 -0.00096 -0.00150 3.02405 R79 3.04659 -0.00029 -0.00080 -0.00092 -0.00172 3.04487 R80 3.00724 0.00100 -0.00018 0.00085 0.00068 3.00792 R81 3.03648 -0.00100 0.00124 0.00243 0.00367 3.04014 R82 3.11562 0.00126 -0.00028 0.00036 0.00007 3.11570 A1 2.01992 0.00000 0.00004 -0.00001 0.00003 2.01995 A2 2.01363 -0.00005 -0.00010 -0.00005 -0.00015 2.01348 A3 2.24954 0.00005 0.00006 0.00006 0.00012 2.24965 A4 2.17289 0.00000 0.00017 -0.00007 0.00010 2.17300 A5 2.13159 -0.00010 0.00005 0.00020 0.00025 2.13183 A6 1.97829 0.00010 -0.00025 -0.00008 -0.00033 1.97797 A7 2.02910 0.00027 0.00001 0.00018 0.00020 2.02930 A8 1.93418 0.00006 0.00006 -0.00067 -0.00060 1.93357 A9 2.31751 -0.00033 -0.00018 0.00065 0.00048 2.31799 A10 2.21975 -0.00022 -0.00004 -0.00025 -0.00030 2.21946 A11 1.83501 -0.00032 -0.00027 0.00036 0.00009 1.83510 A12 2.22839 0.00054 0.00029 -0.00010 0.00020 2.22859 A13 2.05827 0.00002 0.00001 -0.00008 -0.00008 2.05819 A14 2.14255 -0.00031 -0.00012 0.00025 0.00014 2.14270 A15 2.08234 0.00028 0.00010 -0.00017 -0.00006 2.08228 A16 2.06817 -0.00022 0.00014 -0.00040 -0.00024 2.06793 A17 2.06499 0.00003 -0.00016 0.00034 0.00019 2.06518 A18 2.14999 0.00018 0.00001 0.00006 0.00005 2.15004 A19 2.13184 0.00020 0.00031 -0.00078 -0.00046 2.13139 A20 2.00855 -0.00005 -0.00003 0.00006 0.00005 2.00859 A21 2.14269 -0.00015 -0.00032 0.00071 0.00039 2.14308 A22 2.08138 0.00014 -0.00036 -0.00001 -0.00036 2.08102 A23 2.03605 -0.00015 0.00052 -0.00010 0.00043 2.03648 A24 2.16572 0.00001 -0.00017 0.00012 -0.00006 2.16566 A25 2.02318 0.00010 -0.00023 0.00063 0.00040 2.02358 A26 2.12392 -0.00003 -0.00030 0.00039 0.00008 2.12400 A27 2.13605 -0.00007 0.00054 -0.00100 -0.00046 2.13560 A28 2.01821 0.00004 0.00028 -0.00035 -0.00008 2.01813 A29 2.15763 0.00002 -0.00006 0.00050 0.00042 2.15804 A30 2.10730 -0.00005 -0.00020 -0.00008 -0.00029 2.10701 A31 1.83114 0.00000 -0.00031 0.00023 -0.00008 1.83105 A32 1.91027 0.00011 -0.00031 0.00156 0.00127 1.91153 A33 1.93627 -0.00005 0.00017 -0.00065 -0.00047 1.93580 A34 1.91985 0.00004 -0.00033 -0.00061 -0.00094 1.91891 A35 1.93743 0.00004 0.00043 -0.00013 0.00031 1.93774 A36 1.92670 -0.00014 0.00030 -0.00035 -0.00007 1.92663 A37 1.93459 -0.00027 -0.00057 -0.00002 -0.00057 1.93402 A38 1.94929 0.00046 0.00049 0.00002 0.00051 1.94980 A39 1.94849 -0.00012 0.00026 -0.00075 -0.00050 1.94799 A40 1.77403 -0.00051 -0.00039 0.00098 0.00055 1.77458 A41 1.96221 0.00075 0.00014 0.00044 0.00059 1.96280 A42 1.88797 -0.00032 0.00005 -0.00052 -0.00046 1.88751 A43 1.89938 -0.00022 0.00023 -0.00056 -0.00031 1.89907 A44 1.89601 0.00016 -0.00017 0.00074 0.00058 1.89659 A45 1.89988 -0.00017 -0.00020 -0.00181 -0.00203 1.89785 A46 1.76866 -0.00000 0.00048 -0.00142 -0.00102 1.76764 A47 1.96956 0.00078 0.00003 0.00556 0.00563 1.97519 A48 2.02403 -0.00055 -0.00032 -0.00243 -0.00271 2.02132 A49 1.92303 -0.00021 -0.00016 0.00037 0.00022 1.92325 A50 1.93587 -0.00029 0.00002 -0.00039 -0.00036 1.93551 A51 1.89612 -0.00008 -0.00014 -0.00060 -0.00074 1.89538 A52 1.79262 -0.00001 -0.00087 0.00118 0.00026 1.79288 A53 2.02238 0.00064 0.00074 0.00097 0.00174 2.02412 A54 1.89169 -0.00007 0.00038 -0.00154 -0.00114 1.89054 A55 1.96005 -0.00010 -0.00008 0.00214 0.00210 1.96214 A56 1.94483 0.00006 -0.00076 0.00018 -0.00053 1.94430 A57 1.93777 -0.00010 0.00125 -0.00125 -0.00003 1.93773 A58 1.80528 -0.00006 0.00130 -0.00203 -0.00086 1.80442 A59 1.92881 0.00076 -0.00064 0.00128 0.00067 1.92948 A60 1.88162 -0.00056 -0.00116 -0.00041 -0.00154 1.88008 A61 1.90514 -0.00063 -0.00086 -0.00116 -0.00201 1.90313 A62 1.92288 0.00049 -0.00109 0.00149 0.00040 1.92329 A63 1.89005 0.00050 0.00089 0.00023 0.00115 1.89121 A64 1.98909 0.00120 -0.00013 0.00062 0.00049 1.98959 A65 1.85580 0.00067 0.00052 0.00011 0.00059 1.85639 A66 1.89746 -0.00226 0.00078 -0.00136 -0.00056 1.89690 A67 1.90274 -0.00022 0.00076 -0.00270 -0.00195 1.90079 A68 1.91921 -0.00025 -0.00025 -0.00055 -0.00081 1.91840 A69 1.92835 0.00020 0.00092 -0.00202 -0.00109 1.92726 A70 1.98152 0.00079 -0.00155 -0.00013 -0.00164 1.97988 A71 1.80816 -0.00033 0.00065 0.00220 0.00276 1.81093 A72 1.92124 -0.00019 -0.00041 0.00323 0.00285 1.92409 A73 1.92735 0.00031 0.00009 -0.00071 -0.00061 1.92674 A74 1.87298 0.00102 0.00077 -0.00148 -0.00071 1.87226 A75 1.92494 -0.00025 0.00128 -0.00021 0.00108 1.92602 A76 2.03106 -0.00167 0.00016 -0.00139 -0.00123 2.02983 A77 1.80619 0.00059 -0.00071 0.00182 0.00105 1.80724 A78 1.90014 -0.00003 -0.00158 0.00219 0.00063 1.90077 A79 1.87513 0.00006 0.00075 0.00278 0.00355 1.87868 A80 1.87302 -0.00009 -0.00112 -0.00140 -0.00254 1.87048 A81 1.91752 0.00014 0.00072 0.00063 0.00138 1.91890 A82 2.03291 -0.00021 -0.00028 -0.00144 -0.00166 2.03125 A83 1.85457 0.00007 -0.00073 0.00206 0.00117 1.85574 A84 1.90920 0.00005 0.00075 -0.00241 -0.00161 1.90759 A85 1.90420 -0.00046 0.00003 0.00099 0.00102 1.90522 A86 1.91485 0.00247 0.00000 0.00152 0.00152 1.91637 A87 1.85235 0.00056 -0.00033 -0.00091 -0.00123 1.85112 A88 1.94994 -0.00031 0.00047 0.00163 0.00209 1.95203 A89 1.91098 0.00145 -0.00064 -0.00041 -0.00105 1.90993 A90 1.92885 -0.00363 0.00041 -0.00291 -0.00250 1.92635 A91 1.91035 -0.00011 -0.00006 0.00032 0.00026 1.91061 A92 1.91164 -0.00024 -0.00033 0.00081 0.00048 1.91212 A93 1.85222 0.00035 0.00055 0.00057 0.00113 1.85335 A94 1.93223 0.00069 0.00013 -0.00190 -0.00178 1.93045 A95 1.91208 0.00068 -0.00013 0.00068 0.00054 1.91262 A96 1.94351 -0.00138 -0.00014 -0.00036 -0.00050 1.94301 A97 1.93469 0.00000 -0.00003 0.00017 0.00013 1.93482 A98 2.07295 -0.00012 -0.00008 0.00003 -0.00005 2.07290 A99 1.83178 -0.00004 0.00012 0.00022 0.00034 1.83212 A100 1.84535 0.00020 0.00035 0.00013 0.00049 1.84584 A101 2.23212 -0.00209 -0.00100 -0.00226 -0.00324 2.22888 A102 2.17611 0.00186 0.00027 0.00109 0.00137 2.17748 A103 2.05348 0.00013 0.00090 -0.00031 0.00055 2.05402 A104 2.10869 0.00023 -0.00158 0.00265 0.00103 2.10972 A105 2.11399 -0.00035 0.00170 -0.00022 0.00150 2.11549 A106 2.05549 0.00008 0.00005 0.00072 0.00071 2.05620 A107 2.02502 0.00014 0.00015 0.00143 0.00154 2.02656 A108 2.07536 -0.00024 -0.00017 0.00224 0.00203 2.07739 A109 2.07474 0.00001 0.00006 0.00053 0.00050 2.07523 A110 2.05003 -0.00006 0.00031 -0.00036 -0.00014 2.04989 A111 2.15841 0.00004 -0.00009 -0.00017 -0.00035 2.15806 A112 1.94415 -0.00005 0.00021 -0.00044 -0.00023 1.94392 A113 1.95615 0.00002 0.00018 -0.00055 -0.00037 1.95578 A114 1.88940 0.00095 -0.00077 0.00679 0.00602 1.89542 A115 1.91253 0.00000 0.00008 -0.00169 -0.00161 1.91092 A116 1.94173 -0.00042 -0.00117 0.00159 0.00030 1.94203 A117 1.89109 0.00050 0.00155 0.00273 0.00405 1.89514 A118 1.86540 -0.00059 -0.00063 -0.00241 -0.00304 1.86237 A119 1.91457 -0.00079 -0.00057 -0.00075 -0.00132 1.91325 A120 1.90718 0.00057 -0.00068 0.00270 0.00202 1.90919 A121 2.13571 0.00079 0.00145 0.00099 0.00243 2.13814 A122 2.09884 0.00012 -0.00003 -0.00278 -0.00281 2.09603 A123 2.10917 0.00493 0.00093 0.00296 0.00389 2.11306 A124 2.23658 -0.00198 -0.00105 -0.00796 -0.00901 2.22757 A125 1.81095 0.00009 0.00035 -0.00031 0.00003 1.81098 A126 2.01225 -0.00017 -0.00036 -0.00045 -0.00081 2.01144 A127 1.78424 -0.00030 -0.00056 -0.00071 -0.00127 1.78297 A128 2.02594 -0.00011 -0.00028 -0.00075 -0.00103 2.02490 A129 1.77597 -0.00006 -0.00002 0.00051 0.00049 1.77646 A130 2.01993 0.00050 0.00085 0.00165 0.00251 2.02243 A131 2.05538 -0.00077 -0.00092 -0.00349 -0.00439 2.05099 A132 1.85436 -0.00083 -0.00239 0.00466 0.00229 1.85665 A133 1.72412 0.00115 -0.00034 0.00124 0.00089 1.72501 A134 1.98781 0.00028 0.00198 -0.00085 0.00115 1.98896 A135 2.01469 0.00008 0.00110 0.00086 0.00196 2.01665 A136 1.79161 0.00024 0.00022 -0.00179 -0.00161 1.79000 A137 2.04785 0.00008 -0.00006 -0.00055 -0.00062 2.04723 A138 1.76068 -0.00144 -0.00039 0.00026 -0.00013 1.76055 A139 1.73193 -0.00010 0.00016 -0.00138 -0.00122 1.73071 A140 2.06786 0.00091 -0.00026 0.00037 0.00011 2.06797 A141 1.98826 -0.00042 0.00035 0.00079 0.00114 1.98940 A142 1.82072 0.00082 0.00023 0.00026 0.00049 1.82122 D1 3.12399 0.00002 -0.00091 0.00104 0.00013 3.12412 D2 -0.03386 -0.00004 -0.00072 0.00080 0.00008 -0.03378 D3 -3.13989 -0.00006 -0.00003 -0.00033 -0.00037 -3.14026 D4 0.01790 0.00001 -0.00023 -0.00008 -0.00031 0.01759 D5 -3.09556 -0.00016 0.00138 -0.00077 0.00060 -3.09496 D6 0.01557 0.00004 -0.00008 0.00146 0.00138 0.01695 D7 3.09360 0.00026 -0.00051 0.00050 -0.00000 3.09360 D8 0.20454 0.00002 0.00077 0.00461 0.00536 0.20991 D9 -0.01834 0.00006 0.00090 -0.00167 -0.00076 -0.01910 D10 -2.90740 -0.00018 0.00218 0.00244 0.00460 -2.90279 D11 0.05320 -0.00010 0.00043 -0.00096 -0.00053 0.05266 D12 -3.08074 0.00012 0.00247 -0.00244 0.00002 -3.08072 D13 3.12998 -0.00005 -0.00070 0.00120 0.00051 3.13048 D14 -0.00396 0.00017 0.00134 -0.00029 0.00106 -0.00289 D15 -0.06644 0.00004 -0.00139 0.00164 0.00025 -0.06619 D16 3.08156 0.00003 -0.00093 0.00115 0.00022 3.08177 D17 -3.12546 -0.00004 0.00001 -0.00105 -0.00102 -3.12648 D18 0.02254 -0.00006 0.00046 -0.00153 -0.00105 0.02149 D19 -0.00685 -0.00013 -0.00081 -0.00069 -0.00150 -0.00835 D20 3.05552 -0.00004 -0.00215 0.00191 -0.00026 3.05526 D21 -0.00466 0.00010 0.00057 -0.00022 0.00036 -0.00430 D22 3.12759 -0.00018 -0.00192 0.00160 -0.00032 3.12728 D23 0.01255 -0.00014 -0.00131 0.00110 -0.00021 0.01234 D24 2.91199 -0.00063 -0.00275 -0.00345 -0.00622 2.90577 D25 -3.12134 0.00009 0.00076 -0.00040 0.00035 -3.12098 D26 -0.22190 -0.00040 -0.00069 -0.00495 -0.00566 -0.22755 D27 0.03610 -0.00001 0.00131 -0.00121 0.00011 0.03620 D28 -3.11167 0.00000 0.00087 -0.00074 0.00014 -3.11154 D29 -2.96880 0.00015 -0.00162 0.00077 -0.00087 -2.96967 D30 -0.35886 0.00014 -0.00179 0.00938 0.00760 -0.35126 D31 0.17928 0.00013 -0.00116 0.00028 -0.00090 0.17838 D32 2.78922 0.00012 -0.00133 0.00889 0.00757 2.79679 D33 0.01486 -0.00001 0.00009 -0.00043 -0.00030 0.01457 D34 3.14031 -0.00004 -0.00038 -0.00159 -0.00196 3.13835 D35 -3.11882 -0.00001 0.00055 -0.00047 0.00017 -3.11865 D36 0.00662 -0.00004 0.00008 -0.00162 -0.00149 0.00513 D37 -0.94253 -0.00007 -0.00256 -0.00345 -0.00599 -0.94852 D38 1.06065 0.00002 -0.00329 -0.00263 -0.00590 1.05475 D39 -3.07859 0.00001 -0.00277 -0.00344 -0.00620 -3.08479 D40 2.19117 -0.00007 -0.00302 -0.00342 -0.00646 2.18471 D41 -2.08884 0.00002 -0.00375 -0.00260 -0.00637 -2.09520 D42 0.05511 0.00001 -0.00323 -0.00341 -0.00666 0.04844 D43 3.05205 0.00002 0.00273 0.00581 0.00843 3.06048 D44 0.03624 -0.00005 -0.01019 -0.01312 -0.02306 0.01318 D45 -0.07444 0.00005 0.00314 0.00690 0.00999 -0.06445 D46 -3.09026 -0.00002 -0.00979 -0.01204 -0.02150 -3.11175 D47 -0.00610 0.00002 -0.00043 0.00282 0.00247 -0.00363 D48 -3.13964 0.00002 -0.00100 0.00005 -0.00084 -3.14048 D49 3.12486 0.00003 -0.00010 0.00440 0.00433 3.12918 D50 -0.00868 0.00002 -0.00067 0.00163 0.00101 -0.00767 D51 -3.07638 -0.00003 -0.00254 -0.00539 -0.00796 -3.08434 D52 -0.06097 0.00008 0.00955 0.01382 0.02360 -0.03737 D53 0.07559 -0.00004 -0.00284 -0.00694 -0.00977 0.06582 D54 3.09101 0.00008 0.00924 0.01228 0.02179 3.11280 D55 3.13753 -0.00014 0.00005 0.00245 0.00252 3.14005 D56 -0.01424 0.00024 0.00091 0.01010 0.01102 -0.00321 D57 -0.01218 -0.00013 0.00063 0.00525 0.00586 -0.00632 D58 3.11924 0.00025 0.00149 0.01290 0.01437 3.13360 D59 -2.17483 -0.00001 0.00357 0.00212 0.00568 -2.16915 D60 2.07954 -0.00001 0.00358 0.00232 0.00588 2.08542 D61 -0.05411 0.00000 0.00350 0.00342 0.00691 -0.04720 D62 0.97534 -0.00002 0.00295 -0.00083 0.00214 0.97748 D63 -1.05348 -0.00002 0.00297 -0.00064 0.00235 -1.05113 D64 3.09606 -0.00000 0.00288 0.00047 0.00338 3.09944 D65 3.13861 0.00022 -0.00051 0.00509 0.00457 -3.14001 D66 -0.00610 0.00012 0.00307 0.00599 0.00906 0.00296 D67 0.00687 -0.00016 -0.00135 -0.00232 -0.00367 0.00320 D68 -3.13784 -0.00026 0.00224 -0.00142 0.00082 -3.13702 D69 -0.63797 0.00001 -0.00250 0.00713 0.00463 -0.63334 D70 -2.70126 0.00045 -0.00197 0.00678 0.00481 -2.69645 D71 1.52326 0.00022 -0.00223 0.00737 0.00515 1.52841 D72 1.43595 0.00015 -0.00240 0.00767 0.00527 1.44123 D73 -0.62733 0.00059 -0.00188 0.00732 0.00545 -0.62188 D74 -2.68600 0.00035 -0.00213 0.00792 0.00579 -2.68021 D75 -2.83245 -0.00019 -0.00250 0.00780 0.00529 -2.82716 D76 1.38745 0.00024 -0.00197 0.00744 0.00547 1.39292 D77 -0.67121 0.00001 -0.00223 0.00804 0.00581 -0.66540 D78 -1.78453 0.00009 -0.00154 -0.00472 -0.00626 -1.79079 D79 0.37335 0.00111 -0.00370 -0.00322 -0.00692 0.36643 D80 2.46332 -0.00054 -0.00245 -0.00446 -0.00692 2.45641 D81 2.43525 0.00048 -0.00087 -0.00525 -0.00613 2.42912 D82 -1.69005 0.00150 -0.00303 -0.00375 -0.00679 -1.69684 D83 0.39992 -0.00015 -0.00179 -0.00500 -0.00679 0.39313 D84 0.36652 0.00001 -0.00086 -0.00601 -0.00687 0.35965 D85 2.52441 0.00103 -0.00302 -0.00451 -0.00753 2.51688 D86 -1.66880 -0.00061 -0.00178 -0.00576 -0.00753 -1.67633 D87 -0.84255 0.00018 0.00134 0.00699 0.00833 -0.83422 D88 1.34436 0.00031 0.00088 0.00672 0.00762 1.35199 D89 -2.99409 -0.00010 0.00052 0.00782 0.00832 -2.98576 D90 0.57646 -0.00006 -0.00131 0.01567 0.01436 0.59081 D91 -1.52258 -0.00005 -0.00115 0.01559 0.01444 -1.50813 D92 2.75073 0.00030 -0.00021 0.01657 0.01638 2.76711 D93 2.57261 0.00003 -0.00119 0.01562 0.01441 2.58702 D94 0.47358 0.00005 -0.00103 0.01554 0.01450 0.48808 D95 -1.53630 0.00040 -0.00009 0.01652 0.01643 -1.51987 D96 -1.53438 -0.00021 -0.00123 0.01473 0.01348 -1.52090 D97 2.64977 -0.00019 -0.00108 0.01466 0.01357 2.66334 D98 0.63989 0.00015 -0.00014 0.01564 0.01550 0.65539 D99 -2.93743 0.00012 0.00551 -0.00495 0.00054 -2.93689 D100 -0.79144 0.00018 0.00469 -0.00777 -0.00308 -0.79452 D101 1.29216 0.00016 0.00379 -0.00253 0.00126 1.29342 D102 1.34709 0.00031 0.00509 -0.00394 0.00115 1.34824 D103 -2.79011 0.00037 0.00427 -0.00675 -0.00248 -2.79258 D104 -0.70651 0.00034 0.00337 -0.00152 0.00187 -0.70464 D105 -0.79192 -0.00036 0.00488 -0.00850 -0.00363 -0.79555 D106 1.35406 -0.00030 0.00406 -0.01132 -0.00725 1.34681 D107 -2.84553 -0.00033 0.00316 -0.00608 -0.00290 -2.84843 D108 2.18813 -0.00020 -0.00669 0.00709 0.00041 2.18853 D109 -1.98451 -0.00008 -0.00652 0.00874 0.00226 -1.98225 D110 0.04465 0.00012 -0.00606 0.00931 0.00321 0.04786 D111 2.80440 -0.00003 0.00457 -0.00768 -0.00310 2.80130 D112 0.66420 -0.00039 0.00334 -0.00404 -0.00070 0.66350 D113 -1.41883 0.00015 0.00573 -0.00727 -0.00154 -1.42038 D114 -1.42457 -0.00041 0.00391 -0.00678 -0.00287 -1.42744 D115 2.71842 -0.00078 0.00268 -0.00313 -0.00047 2.71795 D116 0.63538 -0.00023 0.00507 -0.00636 -0.00131 0.63407 D117 0.72425 0.00029 0.00449 -0.00576 -0.00126 0.72299 D118 -1.41594 -0.00008 0.00326 -0.00211 0.00114 -1.41481 D119 2.78421 0.00047 0.00565 -0.00534 0.00029 2.78450 D120 1.26202 -0.00021 0.00648 -0.00234 0.00415 1.26617 D121 -0.91315 -0.00033 0.00625 -0.00307 0.00317 -0.90999 D122 -2.91616 -0.00065 0.00666 -0.00406 0.00260 -2.91355 D123 2.02621 -0.00025 -0.00224 -0.02946 -0.03168 1.99453 D124 -0.07395 -0.00005 -0.00119 -0.02881 -0.02999 -0.10394 D125 -2.20523 -0.00003 -0.00140 -0.02632 -0.02772 -2.23295 D126 -2.14761 -0.00038 -0.00195 -0.02804 -0.02997 -2.17758 D127 2.03542 -0.00017 -0.00089 -0.02739 -0.02828 2.00714 D128 -0.09586 -0.00015 -0.00111 -0.02491 -0.02601 -0.12187 D129 -0.10428 0.00022 -0.00255 -0.02774 -0.03029 -0.13457 D130 -2.20444 0.00042 -0.00149 -0.02710 -0.02860 -2.23304 D131 1.94747 0.00044 -0.00171 -0.02461 -0.02633 1.92114 D132 1.54900 0.00003 0.00116 -0.02016 -0.01900 1.53000 D133 -0.63794 -0.00032 0.00082 -0.02296 -0.02219 -0.66014 D134 -2.59934 -0.00033 0.00024 -0.02099 -0.02069 -2.62003 D135 0.96177 0.00007 -0.00021 -0.00335 -0.00355 0.95822 D136 3.07586 0.00097 0.00015 0.00002 0.00018 3.07604 D137 -1.07490 0.00005 -0.00005 -0.00143 -0.00148 -1.07638 D138 -1.18648 -0.00036 0.00186 -0.00342 -0.00157 -1.18805 D139 0.92761 0.00054 0.00222 -0.00005 0.00215 0.92976 D140 3.06004 -0.00038 0.00201 -0.00151 0.00049 3.06053 D141 3.03040 -0.00039 0.00076 -0.00301 -0.00224 3.02815 D142 -1.13870 0.00050 0.00112 0.00035 0.00148 -1.13722 D143 0.99373 -0.00042 0.00091 -0.00110 -0.00018 0.99355 D144 -2.05104 -0.00003 0.00549 0.00231 0.00780 -2.04325 D145 -0.00564 -0.00017 0.00522 0.00113 0.00634 0.00070 D146 2.14295 0.00038 0.00580 0.00116 0.00697 2.14992 D147 -2.70678 0.00005 -0.00027 0.00533 0.00506 -2.70172 D148 1.46822 -0.00010 -0.00006 0.00562 0.00556 1.47379 D149 -0.66353 -0.00049 0.00013 0.00633 0.00645 -0.65708 D150 1.43950 -0.00004 0.00001 0.00935 0.00936 1.44886 D151 -0.66868 -0.00018 0.00023 0.00964 0.00986 -0.65883 D152 -2.80043 -0.00057 0.00041 0.01035 0.01075 -2.78969 D153 -0.57829 0.00001 0.00045 0.00456 0.00503 -0.57327 D154 -2.68648 -0.00013 0.00067 0.00484 0.00553 -2.68095 D155 1.46496 -0.00052 0.00085 0.00555 0.00642 1.47138 D156 -1.35406 0.00012 -0.00545 -0.01225 -0.01772 -1.37177 D157 0.68162 -0.00022 -0.00381 -0.01513 -0.01900 0.66261 D158 2.80607 0.00043 -0.00548 -0.01236 -0.01787 2.78821 D159 -3.05609 0.00027 -0.00482 0.00199 -0.00282 -3.05891 D160 0.38231 0.00037 -0.00328 0.00708 0.00379 0.38610 D161 -0.88774 0.00032 -0.00396 -0.00115 -0.00509 -0.89282 D162 2.55066 0.00041 -0.00243 0.00394 0.00153 2.55219 D163 1.14373 0.00000 -0.00592 0.00188 -0.00405 1.13967 D164 -1.70106 0.00010 -0.00439 0.00697 0.00256 -1.69850 D165 1.66194 0.00085 -0.00613 0.00330 -0.00284 1.65910 D166 -0.39970 0.00029 -0.00646 0.00323 -0.00321 -0.40291 D167 -2.57056 0.00193 -0.00537 0.00268 -0.00270 -2.57327 D168 -3.09967 0.00011 0.00676 -0.00697 -0.00018 -3.09985 D169 0.17208 -0.00001 -0.00611 -0.02657 -0.03271 0.13938 D170 -0.99839 -0.00002 0.00671 -0.00539 0.00140 -0.99699 D171 2.27337 -0.00013 -0.00616 -0.02499 -0.03113 2.24224 D172 1.10398 -0.00003 0.00613 -0.00558 0.00053 1.10450 D173 -1.90745 -0.00015 -0.00674 -0.02518 -0.03201 -1.93946 D174 1.65815 0.00036 0.00396 0.03019 0.03414 1.69228 D175 -0.36520 0.00019 0.00310 0.02550 0.02862 -0.33658 D176 -2.57324 0.00036 0.00346 0.02743 0.03090 -2.54233 D177 2.68364 0.00179 0.00763 0.00314 0.01076 2.69440 D178 0.63062 0.00128 0.00809 0.00268 0.01077 0.64139 D179 -1.52452 0.00313 0.00767 0.00286 0.01052 -1.51400 D180 -2.15912 0.00053 -0.00216 0.00878 0.00662 -2.15250 D181 -0.09835 0.00095 -0.00199 0.00982 0.00784 -0.09051 D182 2.04501 0.00136 -0.00202 0.00765 0.00563 2.05064 D183 2.73644 -0.00002 -0.00184 -0.00122 -0.00306 2.73338 D184 0.50163 0.00016 -0.00150 0.00030 -0.00120 0.50042 D185 -1.70494 -0.00015 -0.00194 -0.00099 -0.00293 -1.70787 D186 -1.52958 -0.00011 -0.00014 -0.00262 -0.00275 -1.53233 D187 0.69675 -0.00033 -0.00052 -0.00397 -0.00449 0.69226 D188 2.90555 0.00020 0.00037 -0.00193 -0.00156 2.90399 D189 1.29896 -0.00062 0.00461 0.01018 0.01476 1.31372 D190 -0.95363 0.00036 0.00465 0.00990 0.01460 -0.93903 D191 -2.80393 -0.00009 0.00522 0.01025 0.01545 -2.78848 D192 -0.15939 0.00012 -0.00263 0.00114 -0.00149 -0.16088 D193 -2.43245 0.00006 -0.00191 0.00081 -0.00110 -2.43355 D194 1.98947 -0.00044 -0.00211 0.00083 -0.00128 1.98819 D195 -2.99528 -0.00041 -0.00526 -0.02078 -0.02604 -3.02131 D196 -1.12639 -0.00041 -0.00506 -0.02116 -0.02622 -1.15261 D197 1.08633 -0.00028 -0.00491 -0.02070 -0.02561 1.06073 D198 1.74496 -0.00075 -0.00378 -0.00548 -0.00926 1.73570 D199 -0.54638 0.00076 -0.00212 -0.00407 -0.00620 -0.55258 D200 -2.73694 0.00033 -0.00480 -0.00338 -0.00818 -2.74512 D201 2.83059 0.00039 -0.00069 -0.01358 -0.01427 2.81632 D202 0.57022 0.00089 -0.00009 -0.01332 -0.01341 0.55681 D203 -1.66237 0.00005 -0.00058 -0.01490 -0.01548 -1.67784 D204 -2.64697 0.00071 -0.00280 0.00003 -0.00277 -2.64974 D205 -0.43835 0.00062 -0.00354 -0.00294 -0.00649 -0.44484 D206 1.73459 0.00120 -0.00026 -0.00480 -0.00505 1.72953 D207 -2.96009 0.00075 0.00162 -0.00044 0.00118 -2.95891 D208 -0.76936 0.00056 0.00183 -0.00162 0.00022 -0.76914 D209 1.51112 0.00211 0.00193 -0.00035 0.00157 1.51269 Item Value Threshold Converged? Maximum Force 0.004931 0.002500 NO RMS Force 0.000590 0.001667 YES Maximum Displacement 0.235543 0.010000 NO RMS Displacement 0.046828 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.156649 -4.565732 -3.751975 2 1 0 -1.833037 -0.579253 1.298931 3 1 0 7.471061 0.178207 3.455004 4 1 0 5.201461 0.463624 2.628196 5 1 0 6.091345 -1.458070 -0.994916 6 1 0 9.148130 -0.269555 1.566226 7 1 0 8.650012 -1.806881 2.245159 8 1 0 -5.758372 1.464244 0.721785 9 1 0 2.840279 0.858992 2.642527 10 1 0 -4.124112 -0.203852 1.309439 11 1 0 3.433505 -1.410643 2.144527 12 1 0 -4.749695 1.882212 -1.864662 13 1 0 1.911525 1.123942 -0.257667 14 1 0 -4.369801 -1.395496 -1.501085 15 1 0 4.044630 -0.821577 -0.601053 16 1 0 -4.225238 3.442193 -0.029782 17 1 0 -3.177081 2.238412 0.765057 18 1 0 3.367461 3.229535 1.356349 19 1 0 1.610334 3.021388 1.589015 20 1 0 1.784393 -4.617020 -1.680062 21 1 0 1.743702 -3.422407 -0.417990 22 1 0 10.478540 -2.687559 -1.015428 23 1 0 10.268241 -1.964355 0.549297 24 1 0 -7.245627 0.230662 -0.407768 25 1 0 0.397509 0.743478 1.443607 26 1 0 1.240352 -1.575579 0.895495 27 6 0 -1.787465 -4.045355 -2.870487 28 6 0 -1.688476 -1.339039 0.545372 29 6 0 -0.832486 -2.851431 -0.696078 30 6 0 -2.087017 -2.589774 -1.243866 31 6 0 -0.021219 -3.771327 -1.400607 32 6 0 7.203748 -0.225840 2.482677 33 6 0 5.948843 -0.065276 2.048214 34 6 0 6.438257 -1.141220 -0.017043 35 6 0 7.727566 -1.353448 0.326325 36 6 0 8.569635 -2.023693 -0.695420 37 6 0 8.272512 -0.933672 1.681645 38 6 0 -5.433130 0.822757 -0.110379 39 6 0 2.316739 0.461215 1.758827 40 6 0 -4.714965 -0.447378 0.420303 41 6 0 3.025061 -0.836730 1.301441 42 6 0 -4.318866 1.487080 -0.940059 43 6 0 2.591059 1.390448 0.564517 44 6 0 -3.806047 -0.835103 -0.750449 45 6 0 4.157272 -0.318865 0.364606 46 6 0 -3.563883 2.587851 -0.197558 47 6 0 2.444359 2.864698 0.899832 48 7 0 -2.627276 -3.152461 -2.327189 49 7 0 -0.546983 -4.374493 -2.487482 50 7 0 -0.609999 -2.063099 0.423251 51 7 0 -2.645426 -1.609990 -0.423789 52 7 0 5.507378 -0.546487 0.807067 53 7 0 1.242785 -4.069450 -1.024893 54 7 0 9.880623 -2.234719 -0.340138 55 8 0 -7.295112 -2.968071 1.827897 56 8 0 -6.162810 -1.101065 3.093919 57 8 0 -0.973079 1.401467 -2.230166 58 8 0 1.368915 5.531834 -1.643011 59 8 0 8.151083 -2.380916 -1.796924 60 8 0 -7.900805 -0.504146 1.218266 61 8 0 -0.716046 1.743145 0.369045 62 8 0 0.210067 5.037869 0.665192 63 8 0 -3.384284 0.434749 -1.285263 64 8 0 3.939098 1.097459 0.209984 65 8 0 -6.497234 0.516162 -0.973402 66 8 0 0.961879 0.266956 2.085487 67 8 0 2.152276 -1.630405 0.523320 68 8 0 -5.558753 -1.564331 0.724348 69 8 0 -2.475179 3.078777 -1.001442 70 8 0 2.242275 3.662304 -0.299358 71 8 0 -0.040043 3.505968 -1.447945 72 15 0 -6.839242 -1.440823 1.676151 73 15 0 -1.040100 2.347865 -0.951119 74 15 0 0.900838 4.490585 -0.518608 75 1 0 -8.017161 -3.185239 1.213599 76 1 0 -6.814569 -0.786197 3.743448 77 1 0 -1.762987 0.818268 -2.229960 78 1 0 0.994710 6.407315 -1.449911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0830683 0.0296623 0.0248990 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7620.1141830968 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65103966 A.U. after 12 cycles Convg = 0.2153D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002729376 RMS 0.000296882 Step number 80 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.95D-01 RLast= 1.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.21182 0.00218 0.00262 0.00318 0.00460 Eigenvalues --- 0.00570 0.00669 0.00732 0.00903 0.01004 Eigenvalues --- 0.01104 0.01253 0.01402 0.01557 0.01561 Eigenvalues --- 0.01833 0.01903 0.01984 0.02058 0.02121 Eigenvalues --- 0.02229 0.02252 0.02281 0.02335 0.02394 Eigenvalues --- 0.02453 0.02487 0.02603 0.02623 0.02691 Eigenvalues --- 0.02739 0.02877 0.02939 0.03169 0.03197 Eigenvalues --- 0.03357 0.03474 0.03534 0.03594 0.03802 Eigenvalues --- 0.03923 0.04012 0.04200 0.04437 0.04509 Eigenvalues --- 0.04827 0.04902 0.05028 0.05046 0.05164 Eigenvalues --- 0.05200 0.05293 0.05354 0.05459 0.05499 Eigenvalues --- 0.05648 0.05728 0.05794 0.05858 0.05900 Eigenvalues --- 0.06035 0.06097 0.06143 0.06375 0.06599 Eigenvalues --- 0.06777 0.07104 0.07117 0.07224 0.07683 Eigenvalues --- 0.08006 0.08519 0.08609 0.08775 0.08876 Eigenvalues --- 0.10011 0.10342 0.11059 0.11140 0.11522 Eigenvalues --- 0.12015 0.12097 0.12889 0.13770 0.14230 Eigenvalues --- 0.14405 0.14567 0.14657 0.14992 0.15205 Eigenvalues --- 0.15373 0.15533 0.15700 0.15866 0.15961 Eigenvalues --- 0.15975 0.15989 0.16000 0.16012 0.16027 Eigenvalues --- 0.16053 0.16069 0.16156 0.16486 0.16649 Eigenvalues --- 0.16826 0.17283 0.17313 0.17778 0.18458 Eigenvalues --- 0.18992 0.19270 0.20048 0.20181 0.20488 Eigenvalues --- 0.20611 0.21017 0.21191 0.21559 0.21914 Eigenvalues --- 0.22221 0.22400 0.22661 0.23297 0.23413 Eigenvalues --- 0.23491 0.23594 0.23953 0.24408 0.24874 Eigenvalues --- 0.24968 0.25088 0.25179 0.25213 0.25659 Eigenvalues --- 0.25682 0.25799 0.26287 0.26778 0.27198 Eigenvalues --- 0.27651 0.27840 0.28245 0.28948 0.29389 Eigenvalues --- 0.30046 0.33225 0.33834 0.33925 0.34052 Eigenvalues --- 0.34093 0.34180 0.34247 0.34301 0.34318 Eigenvalues --- 0.34344 0.34381 0.34454 0.34477 0.34527 Eigenvalues --- 0.34594 0.34737 0.36265 0.36886 0.37224 Eigenvalues --- 0.38084 0.38508 0.39573 0.39780 0.39979 Eigenvalues --- 0.40919 0.41665 0.42700 0.43054 0.43591 Eigenvalues --- 0.44016 0.44357 0.44881 0.48110 0.48408 Eigenvalues --- 0.48566 0.49218 0.49870 0.50060 0.50796 Eigenvalues --- 0.50884 0.51074 0.51361 0.51784 0.52814 Eigenvalues --- 0.52936 0.53243 0.53461 0.55211 0.55508 Eigenvalues --- 0.56034 0.56453 0.56844 0.57709 0.59218 Eigenvalues --- 0.60663 0.60892 0.61154 0.61907 0.62346 Eigenvalues --- 0.63521 0.65691 0.71492 0.74138 0.76670 Eigenvalues --- 0.76826 0.77448 0.80048 0.86816 0.92774 Eigenvalues --- 0.94080 0.95166 0.95659 0.96585 0.99063 Eigenvalues --- 0.99488 1.00129 1.00624 1.01090 1.01801 Eigenvalues --- 2.03517 5.02990 18.362641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.211816 Eigenvector: 1 R1 -0.00519 R2 -0.00106 R3 -0.00711 R4 -0.00806 R5 -0.00178 R6 0.00251 R7 -0.00059 R8 0.00715 R9 -0.01208 R10 0.00120 R11 0.00731 R12 -0.00094 R13 0.00445 R14 0.00252 R15 -0.00142 R16 0.00211 R17 -0.00076 R18 -0.00188 R19 0.00167 R20 -0.00407 R21 -0.00773 R22 -0.00767 R23 -0.00814 R24 0.00246 R25 -0.00726 R26 -0.01858 R27 -0.00018 R28 0.00365 R29 0.00320 R30 0.00077 R31 0.00141 R32 -0.00732 R33 -0.00864 R34 0.00385 R35 -0.01252 R36 -0.00047 R37 0.00323 R38 0.00295 R39 0.00199 R40 -0.00807 R41 -0.00354 R42 -0.00613 R43 -0.00892 R44 0.00263 R45 -0.00586 R46 0.00335 R47 0.01375 R48 -0.00716 R49 -0.00528 R50 -0.01838 R51 0.00564 R52 -0.04595 R53 0.01855 R54 -0.00374 R55 0.00546 R56 0.01572 R57 -0.02821 R58 -0.00525 R59 -0.02468 R60 -0.01399 R61 0.00663 R62 -0.00583 R63 -0.01932 R64 0.01116 R65 -0.01700 R66 0.01551 R67 -0.00353 R68 -0.00334 R69 -0.00721 R70 -0.00788 R71 0.01123 R72 -0.01414 R73 -0.00140 R74 -0.00783 R75 -0.00080 R76 -0.00959 R77 -0.00288 R78 0.00928 R79 -0.00533 R80 -0.00787 R81 0.02378 R82 0.02389 A1 -0.00074 A2 -0.00105 A3 0.00110 A4 -0.00673 A5 0.01057 A6 -0.00567 A7 0.00611 A8 0.00460 A9 -0.01397 A10 -0.00765 A11 -0.00442 A12 0.01219 A13 0.00063 A14 -0.01420 A15 0.01366 A16 0.00433 A17 0.00254 A18 -0.00692 A19 -0.00357 A20 0.00681 A21 -0.00340 A22 0.01579 A23 -0.01271 A24 -0.00327 A25 0.00767 A26 -0.00488 A27 -0.00282 A28 0.00621 A29 -0.00381 A30 -0.00240 A31 0.00220 A32 -0.00265 A33 -0.00259 A34 -0.00098 A35 -0.00324 A36 0.00689 A37 -0.00550 A38 -0.01183 A39 0.00644 A40 0.00171 A41 0.02359 A42 -0.01552 A43 0.01402 A44 0.01869 A45 -0.05031 A46 -0.01766 A47 0.00307 A48 0.03625 A49 0.02643 A50 0.01959 A51 0.00384 A52 -0.01883 A53 -0.03435 A54 0.00405 A55 -0.00059 A56 -0.01398 A57 0.00381 A58 -0.02035 A59 0.02717 A60 0.00272 A61 -0.00027 A62 0.01554 A63 -0.00892 A64 0.00198 A65 -0.00356 A66 -0.00622 A67 -0.02486 A68 -0.00733 A69 0.00063 A70 0.00105 A71 0.01316 A72 0.01806 A73 -0.01679 A74 -0.00882 A75 0.03251 A76 0.06022 A77 -0.00225 A78 -0.06453 A79 -0.02194 A80 -0.01730 A81 0.01237 A82 0.00502 A83 0.02224 A84 0.00044 A85 0.00071 A86 0.00132 A87 0.04831 A88 -0.00562 A89 -0.01705 A90 -0.02473 A91 0.00366 A92 0.00986 A93 -0.05230 A94 -0.04973 A95 0.01556 A96 0.07275 A97 0.00151 A98 -0.00343 A99 -0.00079 A100 0.00678 A101 -0.02369 A102 0.01287 A103 0.01138 A104 0.00941 A105 -0.01865 A106 -0.00996 A107 0.00240 A108 -0.01733 A109 0.00008 A110 -0.00024 A111 0.00023 A112 0.00613 A113 0.00483 A114 0.00444 A115 -0.01219 A116 0.00393 A117 -0.03806 A118 0.01745 A119 -0.01913 A120 0.06780 A121 -0.00185 A122 -0.07999 A123 0.05967 A124 0.03639 A125 0.01917 A126 -0.00584 A127 -0.01549 A128 -0.01314 A129 0.00702 A130 0.01012 A131 -0.02019 A132 0.02350 A133 0.01372 A134 -0.01352 A135 0.03866 A136 -0.04169 A137 0.00277 A138 -0.05029 A139 -0.02505 A140 0.00069 A141 -0.04015 A142 0.11836 D1 0.02294 D2 -0.03232 D3 -0.02560 D4 0.02948 D5 0.02443 D6 -0.04407 D7 -0.04874 D8 -0.03534 D9 0.01825 D10 0.03165 D11 0.01697 D12 0.00194 D13 -0.02829 D14 -0.04332 D15 -0.02063 D16 -0.03868 D17 0.03592 D18 0.01787 D19 0.05392 D20 -0.00021 D21 0.00757 D22 0.02580 D23 0.01592 D24 -0.00385 D25 0.00091 D26 -0.01886 D27 0.00041 D28 0.01771 D29 0.05036 D30 -0.00106 D31 0.03213 D32 -0.01930 D33 0.00034 D34 -0.01097 D35 0.00739 D36 -0.00392 D37 0.01221 D38 0.01281 D39 0.01269 D40 0.00518 D41 0.00578 D42 0.00566 D43 -0.00995 D44 -0.03437 D45 0.00071 D46 -0.02371 D47 0.02056 D48 0.02914 D49 -0.00529 D50 0.00329 D51 -0.02551 D52 0.00060 D53 -0.00039 D54 0.02572 D55 -0.00050 D56 0.00287 D57 -0.00915 D58 -0.00577 D59 -0.00491 D60 -0.00404 D61 -0.00533 D62 0.00420 D63 0.00506 D64 0.00378 D65 0.03180 D66 -0.03567 D67 0.02853 D68 -0.03894 D69 0.01671 D70 -0.00782 D71 0.01750 D72 0.00149 D73 -0.02305 D74 0.00227 D75 -0.00557 D76 -0.03011 D77 -0.00479 D78 -0.00009 D79 0.02138 D80 0.01238 D81 0.01066 D82 0.03213 D83 0.02314 D84 -0.01042 D85 0.01105 D86 0.00205 D87 -0.04712 D88 -0.03104 D89 -0.02575 D90 0.01366 D91 0.04327 D92 0.03891 D93 0.03163 D94 0.06124 D95 0.05688 D96 0.06565 D97 0.09526 D98 0.09090 D99 -0.05514 D100 -0.08214 D101 -0.05132 D102 -0.06965 D103 -0.09665 D104 -0.06582 D105 -0.08092 D106 -0.10793 D107 -0.07710 D108 -0.19428 D109 -0.20988 D110 -0.20495 D111 -0.04112 D112 -0.06092 D113 -0.01235 D114 -0.01180 D115 -0.03160 D116 0.01696 D117 -0.05991 D118 -0.07972 D119 -0.03115 D120 -0.01412 D121 -0.02705 D122 0.01412 D123 -0.05262 D124 -0.01684 D125 -0.03777 D126 -0.07269 D127 -0.03691 D128 -0.05784 D129 -0.05047 D130 -0.01469 D131 -0.03562 D132 0.05778 D133 0.03566 D134 0.04463 D135 0.09216 D136 0.09022 D137 0.04707 D138 0.07912 D139 0.07719 D140 0.03404 D141 0.08666 D142 0.08473 D143 0.04158 D144 -0.00160 D145 -0.00824 D146 -0.01154 D147 0.11826 D148 0.13900 D149 0.10369 D150 0.15516 D151 0.17590 D152 0.14059 D153 0.12608 D154 0.14681 D155 0.11151 D156 0.03684 D157 0.01534 D158 0.03362 D159 -0.10488 D160 -0.08678 D161 -0.09143 D162 -0.07333 D163 -0.10309 D164 -0.08499 D165 -0.01500 D166 -0.00952 D167 -0.04538 D168 0.08332 D169 0.05633 D170 0.04512 D171 0.01814 D172 0.07823 D173 0.05125 D174 0.02174 D175 0.02912 D176 0.00821 D177 -0.08991 D178 -0.10857 D179 -0.07337 D180 -0.10061 D181 -0.11742 D182 -0.12069 D183 0.00661 D184 0.01250 D185 0.01486 D186 -0.00833 D187 -0.00954 D188 0.00053 D189 0.02364 D190 0.03716 D191 0.07123 D192 -0.10854 D193 -0.06921 D194 -0.17508 D195 0.10478 D196 0.12276 D197 0.11767 D198 0.06057 D199 0.07832 D200 0.06767 D201 0.18232 D202 0.22143 D203 0.17038 D204 0.08537 D205 0.09119 D206 0.06674 D207 -0.04363 D208 -0.07751 D209 -0.00997 Cosine: 0.359 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14333 -0.01906 -0.17161 0.07656 0.01287 DIIS coeff's: -0.02024 -0.02185 Cosine: 0.587 > 0.560 Length: 1.777 GDIIS step was calculated using 7 of the last 80 vectors. Iteration 1 RMS(Cart)= 0.02555806 RMS(Int)= 0.00012009 Iteration 2 RMS(Cart)= 0.00026268 RMS(Int)= 0.00003553 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05634 -0.00013 0.00002 -0.00023 -0.00021 2.05613 R2 2.04057 -0.00004 -0.00001 -0.00022 -0.00023 2.04034 R3 2.05288 -0.00023 0.00003 -0.00038 -0.00035 2.05253 R4 2.04815 -0.00023 -0.00001 -0.00045 -0.00046 2.04769 R5 2.05014 -0.00013 0.00006 -0.00010 -0.00004 2.05010 R6 2.08819 0.00002 0.00006 -0.00007 -0.00001 2.08818 R7 2.08945 -0.00000 -0.00002 0.00012 0.00010 2.08955 R8 2.07851 -0.00013 -0.00005 -0.00042 -0.00047 2.07805 R9 2.08148 -0.00011 0.00009 -0.00010 -0.00001 2.08147 R10 2.06921 0.00011 0.00002 0.00030 0.00032 2.06953 R11 2.07612 -0.00017 -0.00006 -0.00047 -0.00053 2.07558 R12 2.06719 -0.00014 -0.00001 -0.00039 -0.00040 2.06678 R13 2.07765 -0.00000 -0.00003 0.00007 0.00004 2.07769 R14 2.06604 0.00006 0.00007 0.00016 0.00023 2.06627 R15 2.06828 0.00005 -0.00008 -0.00001 -0.00008 2.06820 R16 2.06615 -0.00011 -0.00010 -0.00005 -0.00015 2.06600 R17 2.06867 0.00002 -0.00000 -0.00018 -0.00019 2.06848 R18 2.06459 0.00003 0.00004 0.00009 0.00013 2.06473 R19 2.06588 -0.00006 0.00001 -0.00021 -0.00020 2.06568 R20 1.91079 -0.00016 -0.00004 -0.00033 -0.00037 1.91042 R21 1.92522 -0.00025 -0.00007 -0.00038 -0.00045 1.92476 R22 1.90721 -0.00020 -0.00004 -0.00024 -0.00028 1.90692 R23 1.90332 -0.00019 -0.00005 -0.00031 -0.00036 1.90296 R24 1.85303 -0.00022 0.00005 -0.00039 -0.00033 1.85270 R25 1.84923 -0.00003 -0.00001 -0.00002 -0.00003 1.84920 R26 1.86416 -0.00009 0.00002 0.00028 0.00030 1.86446 R27 2.53372 0.00004 0.00002 0.00001 0.00002 2.53375 R28 2.53098 -0.00005 0.00002 -0.00016 -0.00015 2.53083 R29 2.46556 -0.00027 0.00009 -0.00018 -0.00009 2.46547 R30 2.62423 0.00025 -0.00021 0.00031 0.00010 2.62433 R31 2.63370 -0.00006 0.00000 -0.00016 -0.00015 2.63355 R32 2.67296 -0.00015 0.00009 -0.00000 0.00009 2.67305 R33 2.62112 0.00023 -0.00009 0.00061 0.00053 2.62164 R34 2.52269 -0.00008 -0.00001 -0.00009 -0.00010 2.52258 R35 2.63501 -0.00003 -0.00003 -0.00002 -0.00005 2.63497 R36 2.55046 0.00002 -0.00003 0.00001 -0.00002 2.55044 R37 2.55480 -0.00015 -0.00022 -0.00024 -0.00047 2.55433 R38 2.52780 0.00012 0.00002 0.00010 0.00012 2.52793 R39 2.85651 -0.00005 0.00010 -0.00023 -0.00015 2.85636 R40 2.65027 0.00004 -0.00029 0.00001 -0.00025 2.65002 R41 2.55306 0.00010 0.00009 -0.00003 0.00006 2.55312 R42 2.60440 -0.00046 -0.00004 -0.00016 -0.00017 2.60423 R43 2.80436 0.00022 -0.00018 0.00022 0.00003 2.80440 R44 2.87218 0.00001 0.00008 0.00029 0.00034 2.87252 R45 2.59756 -0.00060 0.00005 -0.00086 -0.00080 2.59676 R46 2.32682 0.00017 0.00001 0.00021 0.00022 2.32705 R47 2.93403 0.00008 0.00041 -0.00149 -0.00108 2.93295 R48 2.90998 -0.00008 0.00024 0.00099 0.00123 2.91121 R49 2.65312 0.00021 -0.00027 0.00044 0.00017 2.65328 R50 2.92486 -0.00007 0.00001 -0.00159 -0.00158 2.92328 R51 2.90619 0.00028 -0.00007 -0.00062 -0.00067 2.90552 R52 2.65914 -0.00027 -0.00004 0.00030 0.00026 2.65940 R53 2.89512 0.00002 -0.00016 0.00036 0.00020 2.89532 R54 2.70700 -0.00007 0.00038 0.00016 0.00054 2.70754 R55 2.94442 -0.00034 -0.00012 -0.00086 -0.00100 2.94343 R56 2.67057 -0.00008 0.00004 -0.00007 -0.00003 2.67054 R57 2.88640 0.00011 -0.00005 0.00023 0.00019 2.88659 R58 2.73848 -0.00002 0.00004 0.00067 0.00071 2.73919 R59 2.87050 -0.00005 0.00027 -0.00072 -0.00045 2.87005 R60 2.69161 0.00016 0.00015 0.00055 0.00072 2.69233 R61 2.70844 -0.00016 0.00019 0.00031 0.00049 2.70894 R62 2.72307 -0.00040 -0.00007 -0.00173 -0.00181 2.72126 R63 2.71909 0.00009 0.00064 0.00114 0.00178 2.72087 R64 2.72375 -0.00041 -0.00001 -0.00170 -0.00173 2.72202 R65 2.72049 0.00024 0.00032 0.00094 0.00127 2.72176 R66 2.74828 0.00071 -0.00037 0.00039 0.00002 2.74830 R67 3.02553 0.00012 -0.00014 0.00019 0.00005 3.02558 R68 1.83788 -0.00025 0.00004 -0.00018 -0.00015 1.83773 R69 3.03715 -0.00033 -0.00016 -0.00043 -0.00059 3.03656 R70 1.83782 -0.00012 0.00005 -0.00007 -0.00002 1.83780 R71 3.00943 0.00011 0.00029 0.00046 0.00075 3.01018 R72 1.85547 0.00115 -0.00019 0.00060 0.00041 1.85588 R73 3.02803 -0.00050 0.00039 -0.00006 0.00033 3.02836 R74 1.83584 0.00011 0.00005 0.00026 0.00031 1.83616 R75 2.81178 -0.00028 0.00022 -0.00012 0.00011 2.81189 R76 2.81152 -0.00022 0.00008 0.00025 0.00033 2.81185 R77 2.78891 -0.00005 0.00006 -0.00005 0.00002 2.78893 R78 3.02405 0.00065 -0.00048 0.00012 -0.00036 3.02370 R79 3.04487 0.00075 -0.00023 0.00033 0.00009 3.04497 R80 3.00792 0.00036 0.00011 0.00037 0.00047 3.00839 R81 3.04014 -0.00182 0.00076 -0.00143 -0.00067 3.03947 R82 3.11570 0.00140 -0.00022 0.00145 0.00123 3.11693 A1 2.01995 0.00004 0.00001 0.00010 0.00011 2.02006 A2 2.01348 0.00001 -0.00004 0.00019 0.00015 2.01363 A3 2.24965 -0.00005 0.00003 -0.00028 -0.00025 2.24940 A4 2.17300 -0.00003 0.00007 0.00012 0.00019 2.17319 A5 2.13183 0.00004 -0.00005 -0.00001 -0.00006 2.13177 A6 1.97797 0.00000 -0.00002 -0.00010 -0.00012 1.97785 A7 2.02930 0.00001 -0.00004 -0.00006 -0.00012 2.02918 A8 1.93357 0.00007 0.00006 -0.00012 -0.00007 1.93350 A9 2.31799 -0.00008 -0.00002 0.00052 0.00047 2.31846 A10 2.21946 -0.00001 0.00004 0.00011 0.00015 2.21960 A11 1.83510 -0.00008 -0.00009 0.00009 0.00000 1.83511 A12 2.22859 0.00009 0.00006 -0.00021 -0.00016 2.22844 A13 2.05819 0.00004 0.00002 -0.00002 0.00001 2.05820 A14 2.14270 0.00002 -0.00012 0.00059 0.00046 2.14316 A15 2.08228 -0.00006 0.00011 -0.00058 -0.00047 2.08181 A16 2.06793 -0.00018 -0.00001 -0.00096 -0.00097 2.06696 A17 2.06518 0.00001 -0.00006 0.00049 0.00044 2.06562 A18 2.15004 0.00017 0.00007 0.00048 0.00054 2.15058 A19 2.13139 0.00021 -0.00011 0.00029 0.00015 2.13153 A20 2.00859 -0.00001 0.00006 -0.00020 -0.00016 2.00843 A21 2.14308 -0.00020 0.00006 -0.00010 0.00001 2.14310 A22 2.08102 0.00011 -0.00008 0.00016 0.00006 2.08108 A23 2.03648 -0.00020 0.00002 -0.00033 -0.00034 2.03614 A24 2.16566 0.00009 0.00006 0.00017 0.00029 2.16595 A25 2.02358 -0.00002 -0.00002 0.00019 0.00017 2.02375 A26 2.12400 -0.00000 -0.00001 0.00019 0.00017 2.12417 A27 2.13560 0.00003 0.00004 -0.00038 -0.00033 2.13526 A28 2.01813 0.00006 -0.00008 0.00030 0.00023 2.01836 A29 2.15804 -0.00001 0.00013 -0.00011 0.00002 2.15806 A30 2.10701 -0.00005 -0.00005 -0.00019 -0.00025 2.10676 A31 1.83105 0.00001 0.00003 0.00043 0.00045 1.83150 A32 1.91153 0.00007 0.00011 0.00060 0.00071 1.91225 A33 1.93580 -0.00003 -0.00003 -0.00041 -0.00043 1.93538 A34 1.91891 0.00006 -0.00019 0.00020 0.00003 1.91894 A35 1.93774 0.00004 0.00008 -0.00023 -0.00013 1.93761 A36 1.92663 -0.00015 0.00001 -0.00053 -0.00057 1.92606 A37 1.93402 -0.00007 -0.00011 0.00078 0.00067 1.93469 A38 1.94980 0.00009 -0.00010 -0.00010 -0.00019 1.94962 A39 1.94799 0.00000 0.00002 -0.00023 -0.00022 1.94777 A40 1.77458 -0.00013 0.00021 -0.00092 -0.00074 1.77384 A41 1.96280 0.00026 0.00020 -0.00009 0.00011 1.96291 A42 1.88751 -0.00015 -0.00020 0.00051 0.00031 1.88782 A43 1.89907 -0.00009 0.00005 0.00011 0.00017 1.89924 A44 1.89659 0.00008 -0.00011 0.00041 0.00030 1.89689 A45 1.89785 -0.00004 0.00005 0.00021 0.00025 1.89810 A46 1.76764 -0.00001 -0.00006 -0.00061 -0.00072 1.76692 A47 1.97519 0.00012 0.00032 0.00111 0.00144 1.97664 A48 2.02132 -0.00007 -0.00025 -0.00121 -0.00144 2.01988 A49 1.92325 0.00001 0.00011 0.00048 0.00059 1.92384 A50 1.93551 -0.00007 -0.00030 0.00060 0.00031 1.93581 A51 1.89538 -0.00010 -0.00019 0.00032 0.00012 1.89549 A52 1.79288 -0.00006 0.00004 -0.00023 -0.00021 1.79266 A53 2.02412 0.00034 0.00068 -0.00023 0.00046 2.02458 A54 1.89054 -0.00012 -0.00037 -0.00096 -0.00131 1.88923 A55 1.96214 -0.00010 0.00034 0.00170 0.00206 1.96421 A56 1.94430 -0.00005 -0.00004 0.00082 0.00081 1.94511 A57 1.93773 0.00016 -0.00029 0.00154 0.00123 1.93897 A58 1.80442 0.00015 -0.00021 -0.00041 -0.00069 1.80373 A59 1.92948 0.00016 0.00019 -0.00084 -0.00063 1.92884 A60 1.88008 -0.00034 0.00000 -0.00318 -0.00316 1.87692 A61 1.90313 -0.00011 -0.00018 -0.00041 -0.00058 1.90254 A62 1.92329 0.00015 0.00011 0.00066 0.00077 1.92405 A63 1.89121 0.00006 0.00001 -0.00068 -0.00068 1.89053 A64 1.98959 0.00019 0.00073 -0.00164 -0.00089 1.98869 A65 1.85639 0.00017 -0.00023 -0.00041 -0.00065 1.85574 A66 1.89690 -0.00046 -0.00048 0.00248 0.00200 1.89891 A67 1.90079 -0.00007 -0.00018 -0.00150 -0.00169 1.89910 A68 1.91840 -0.00019 0.00032 -0.00092 -0.00062 1.91778 A69 1.92726 0.00015 -0.00021 0.00139 0.00119 1.92844 A70 1.97988 0.00055 -0.00030 -0.00043 -0.00071 1.97917 A71 1.81093 -0.00034 0.00041 0.00012 0.00049 1.81142 A72 1.92409 -0.00009 -0.00005 0.00146 0.00142 1.92551 A73 1.92674 0.00016 0.00002 0.00014 0.00016 1.92690 A74 1.87226 0.00038 0.00009 0.00005 0.00014 1.87240 A75 1.92602 -0.00011 0.00006 0.00002 0.00009 1.92611 A76 2.02983 -0.00073 0.00021 -0.00137 -0.00116 2.02867 A77 1.80724 0.00019 -0.00037 0.00080 0.00040 1.80764 A78 1.90077 0.00011 -0.00002 0.00042 0.00042 1.90119 A79 1.87868 -0.00001 0.00055 0.00054 0.00109 1.87977 A80 1.87048 -0.00008 -0.00014 -0.00229 -0.00245 1.86803 A81 1.91890 0.00008 0.00006 0.00153 0.00161 1.92050 A82 2.03125 -0.00010 -0.00003 -0.00134 -0.00133 2.02992 A83 1.85574 -0.00008 0.00025 -0.00005 0.00011 1.85586 A84 1.90759 0.00020 -0.00066 0.00181 0.00118 1.90878 A85 1.90522 -0.00009 0.00029 -0.00060 -0.00031 1.90491 A86 1.91637 0.00061 0.00004 0.00150 0.00154 1.91791 A87 1.85112 -0.00036 -0.00021 -0.00212 -0.00233 1.84878 A88 1.95203 -0.00034 0.00031 -0.00063 -0.00033 1.95171 A89 1.90993 0.00020 0.00011 -0.00076 -0.00065 1.90928 A90 1.92635 -0.00002 -0.00055 0.00251 0.00195 1.92831 A91 1.91061 -0.00006 -0.00007 -0.00010 -0.00017 1.91044 A92 1.91212 -0.00019 -0.00040 0.00113 0.00073 1.91285 A93 1.85335 0.00001 0.00003 0.00101 0.00105 1.85440 A94 1.93045 0.00039 -0.00001 -0.00118 -0.00120 1.92925 A95 1.91262 0.00027 -0.00009 0.00006 -0.00004 1.91258 A96 1.94301 -0.00043 0.00054 -0.00082 -0.00028 1.94273 A97 1.93482 0.00003 -0.00003 0.00015 0.00012 1.93495 A98 2.07290 -0.00003 -0.00002 0.00022 0.00020 2.07310 A99 1.83212 -0.00004 -0.00004 0.00005 0.00002 1.83214 A100 1.84584 0.00004 0.00010 0.00009 0.00018 1.84602 A101 2.22888 -0.00036 -0.00071 0.00006 -0.00066 2.22822 A102 2.17748 0.00031 0.00060 -0.00078 -0.00018 2.17730 A103 2.05402 0.00009 0.00015 -0.00015 -0.00016 2.05386 A104 2.10972 0.00047 0.00084 0.00050 0.00106 2.11078 A105 2.11549 -0.00055 0.00011 0.00002 -0.00017 2.11531 A106 2.05620 0.00013 0.00043 -0.00004 0.00039 2.05659 A107 2.02656 0.00003 0.00048 0.00007 0.00056 2.02711 A108 2.07739 -0.00024 0.00044 -0.00028 0.00016 2.07755 A109 2.07523 -0.00003 0.00019 0.00004 -0.00004 2.07520 A110 2.04989 -0.00006 0.00012 -0.00027 -0.00042 2.04947 A111 2.15806 0.00009 0.00030 0.00024 0.00028 2.15834 A112 1.94392 -0.00003 -0.00004 -0.00025 -0.00030 1.94362 A113 1.95578 0.00005 0.00002 -0.00051 -0.00048 1.95529 A114 1.89542 -0.00006 -0.00074 -0.00096 -0.00170 1.89373 A115 1.91092 0.00014 -0.00024 -0.00018 -0.00042 1.91050 A116 1.94203 -0.00013 0.00036 -0.00025 0.00006 1.94208 A117 1.89514 0.00033 0.00077 0.00289 0.00355 1.89869 A118 1.86237 -0.00007 -0.00022 -0.00180 -0.00202 1.86035 A119 1.91325 -0.00021 -0.00004 -0.00053 -0.00057 1.91268 A120 1.90919 0.00032 0.00035 -0.00030 0.00006 1.90925 A121 2.13814 0.00047 0.00094 -0.00112 -0.00018 2.13796 A122 2.09603 0.00202 -0.00051 0.00176 0.00125 2.09728 A123 2.11306 0.00273 0.00060 -0.00051 0.00008 2.11314 A124 2.22757 -0.00073 -0.00223 -0.00167 -0.00390 2.22367 A125 1.81098 0.00013 0.00000 0.00050 0.00050 1.81148 A126 2.01144 -0.00007 -0.00012 -0.00007 -0.00019 2.01126 A127 1.78297 -0.00017 -0.00024 -0.00047 -0.00071 1.78226 A128 2.02490 -0.00009 -0.00023 0.00010 -0.00013 2.02478 A129 1.77646 -0.00012 0.00006 0.00013 0.00019 1.77665 A130 2.02243 0.00030 0.00051 -0.00018 0.00033 2.02276 A131 2.05099 -0.00003 0.00085 -0.00068 0.00016 2.05116 A132 1.85665 0.00043 0.00064 0.00036 0.00099 1.85764 A133 1.72501 0.00027 -0.00120 -0.00058 -0.00178 1.72323 A134 1.98896 -0.00039 -0.00086 -0.00098 -0.00185 1.98711 A135 2.01665 -0.00026 0.00021 0.00104 0.00125 2.01790 A136 1.79000 0.00011 0.00034 0.00111 0.00146 1.79146 A137 2.04723 0.00009 -0.00011 0.00003 -0.00007 2.04716 A138 1.76055 -0.00083 -0.00001 -0.00158 -0.00160 1.75896 A139 1.73071 -0.00026 -0.00009 -0.00037 -0.00046 1.73025 A140 2.06797 0.00040 -0.00016 0.00154 0.00138 2.06935 A141 1.98940 -0.00026 0.00015 -0.00029 -0.00014 1.98926 A142 1.82122 0.00077 0.00025 0.00031 0.00056 1.82177 D1 3.12412 0.00002 0.00013 -0.00038 -0.00025 3.12387 D2 -0.03378 -0.00000 -0.00004 0.00026 0.00021 -0.03357 D3 -3.14026 -0.00003 -0.00009 -0.00054 -0.00063 -3.14088 D4 0.01759 -0.00002 0.00008 -0.00117 -0.00108 0.01651 D5 -3.09496 -0.00011 -0.00006 -0.00053 -0.00060 -3.09555 D6 0.01695 0.00002 0.00005 -0.00014 -0.00009 0.01686 D7 3.09360 0.00015 -0.00027 0.00206 0.00179 3.09539 D8 0.20991 0.00011 -0.00032 0.00474 0.00443 0.21434 D9 -0.01910 0.00002 -0.00039 0.00168 0.00129 -0.01782 D10 -2.90279 -0.00002 -0.00043 0.00436 0.00393 -2.89887 D11 0.05266 -0.00009 0.00033 -0.00294 -0.00260 0.05006 D12 -3.08072 -0.00003 0.00022 -0.00221 -0.00198 -3.08270 D13 3.13048 0.00002 -0.00044 0.00177 0.00133 3.13181 D14 -0.00289 0.00007 -0.00054 0.00249 0.00195 -0.00095 D15 -0.06619 0.00006 -0.00026 0.00176 0.00150 -0.06470 D16 3.08177 0.00005 -0.00098 0.00236 0.00138 3.08316 D17 -3.12648 -0.00008 0.00074 -0.00420 -0.00348 -3.12996 D18 0.02149 -0.00009 0.00002 -0.00360 -0.00359 0.01789 D19 -0.00835 -0.00006 0.00031 -0.00150 -0.00119 -0.00954 D20 3.05526 0.00007 -0.00064 0.00422 0.00359 3.05885 D21 -0.00430 0.00006 -0.00018 0.00190 0.00172 -0.00257 D22 3.12728 -0.00002 -0.00004 0.00102 0.00096 3.12824 D23 0.01234 -0.00006 0.00054 -0.00243 -0.00188 0.01045 D24 2.90577 -0.00014 0.00033 -0.00485 -0.00452 2.90125 D25 -3.12098 -0.00000 0.00043 -0.00170 -0.00126 -3.12224 D26 -0.22755 -0.00008 0.00022 -0.00412 -0.00389 -0.23145 D27 0.03620 -0.00002 0.00008 0.00003 0.00010 0.03631 D28 -3.11154 -0.00001 0.00077 -0.00055 0.00022 -3.11132 D29 -2.96967 0.00011 -0.00076 0.00251 0.00174 -2.96793 D30 -0.35126 -0.00002 0.00203 0.00200 0.00403 -0.34722 D31 0.17838 0.00010 -0.00149 0.00312 0.00163 0.18001 D32 2.79679 -0.00003 0.00131 0.00261 0.00392 2.80071 D33 0.01457 0.00002 -0.00004 -0.00005 -0.00011 0.01446 D34 3.13835 -0.00002 -0.00004 -0.00031 -0.00035 3.13799 D35 -3.11865 0.00002 0.00012 -0.00083 -0.00073 -3.11938 D36 0.00513 -0.00002 0.00012 -0.00108 -0.00097 0.00415 D37 -0.94852 -0.00006 -0.00186 -0.00057 -0.00244 -0.95096 D38 1.05475 0.00003 -0.00188 0.00040 -0.00148 1.05327 D39 -3.08479 0.00002 -0.00190 -0.00011 -0.00201 -3.08680 D40 2.18471 -0.00006 -0.00203 0.00020 -0.00183 2.18288 D41 -2.09520 0.00003 -0.00204 0.00116 -0.00087 -2.09607 D42 0.04844 0.00002 -0.00206 0.00066 -0.00140 0.04705 D43 3.06048 -0.00002 0.00206 0.00152 0.00363 3.06412 D44 0.01318 -0.00000 -0.00243 -0.00285 -0.00537 0.00781 D45 -0.06445 0.00002 0.00208 0.00176 0.00386 -0.06059 D46 -3.11175 0.00003 -0.00241 -0.00261 -0.00515 -3.11690 D47 -0.00363 -0.00001 0.00035 -0.00001 0.00029 -0.00334 D48 -3.14048 0.00001 -0.00026 0.00104 0.00073 -3.13975 D49 3.12918 0.00002 0.00061 0.00093 0.00151 3.13069 D50 -0.00767 0.00003 0.00001 0.00198 0.00195 -0.00572 D51 -3.08434 0.00001 -0.00187 -0.00131 -0.00318 -3.08752 D52 -0.03737 0.00005 0.00291 0.00310 0.00592 -0.03144 D53 0.06582 -0.00002 -0.00213 -0.00223 -0.00437 0.06145 D54 3.11280 0.00002 0.00265 0.00218 0.00473 3.11753 D55 3.14005 0.00001 0.00068 0.00313 0.00380 -3.13934 D56 -0.00321 -0.00005 0.00091 0.00094 0.00185 -0.00137 D57 -0.00632 -0.00001 0.00128 0.00207 0.00336 -0.00296 D58 3.13360 -0.00007 0.00151 -0.00011 0.00141 3.13501 D59 -2.16915 -0.00000 0.00190 -0.00119 0.00072 -2.16844 D60 2.08542 -0.00003 0.00184 -0.00133 0.00050 2.08592 D61 -0.04720 -0.00003 0.00202 -0.00106 0.00095 -0.04625 D62 0.97748 0.00002 0.00126 -0.00007 0.00118 0.97867 D63 -1.05113 -0.00001 0.00120 -0.00022 0.00097 -1.05016 D64 3.09944 -0.00001 0.00138 0.00005 0.00142 3.10086 D65 -3.14001 -0.00004 0.00466 0.00259 0.00724 -3.13276 D66 0.00296 -0.00007 -0.00654 -0.00819 -0.01472 -0.01176 D67 0.00320 0.00001 0.00443 0.00471 0.00913 0.01233 D68 -3.13702 -0.00002 -0.00676 -0.00607 -0.01283 3.13334 D69 -0.63334 -0.00002 0.00024 -0.00148 -0.00124 -0.63458 D70 -2.69645 0.00009 0.00052 -0.00227 -0.00175 -2.69819 D71 1.52841 0.00012 0.00059 -0.00083 -0.00023 1.52818 D72 1.44123 -0.00002 0.00019 -0.00175 -0.00156 1.43966 D73 -0.62188 0.00009 0.00046 -0.00254 -0.00207 -0.62395 D74 -2.68021 0.00011 0.00054 -0.00110 -0.00056 -2.68076 D75 -2.82716 -0.00017 0.00016 -0.00171 -0.00156 -2.82872 D76 1.39292 -0.00005 0.00043 -0.00250 -0.00207 1.39086 D77 -0.66540 -0.00003 0.00050 -0.00106 -0.00056 -0.66596 D78 -1.79079 0.00004 -0.00203 0.00400 0.00197 -1.78883 D79 0.36643 0.00029 -0.00150 0.00339 0.00189 0.36832 D80 2.45641 -0.00006 -0.00182 0.00523 0.00340 2.45981 D81 2.42912 0.00015 -0.00197 0.00366 0.00169 2.43080 D82 -1.69684 0.00040 -0.00144 0.00305 0.00161 -1.69524 D83 0.39313 0.00005 -0.00176 0.00488 0.00312 0.39626 D84 0.35965 -0.00001 -0.00221 0.00400 0.00179 0.36144 D85 2.51688 0.00024 -0.00168 0.00339 0.00171 2.51858 D86 -1.67633 -0.00011 -0.00200 0.00523 0.00322 -1.67311 D87 -0.83422 0.00001 0.00095 0.00293 0.00388 -0.83034 D88 1.35199 0.00013 0.00096 0.00372 0.00469 1.35667 D89 -2.98576 0.00001 0.00120 0.00285 0.00404 -2.98172 D90 0.59081 -0.00001 0.00256 0.01091 0.01347 0.60428 D91 -1.50813 0.00001 0.00256 0.00930 0.01185 -1.49628 D92 2.76711 0.00025 0.00258 0.01355 0.01613 2.78324 D93 2.58702 0.00005 0.00243 0.01112 0.01353 2.60055 D94 0.48808 0.00006 0.00242 0.00951 0.01192 0.49999 D95 -1.51987 0.00031 0.00244 0.01376 0.01620 -1.50367 D96 -1.52090 0.00003 0.00225 0.00984 0.01208 -1.50882 D97 2.66334 0.00004 0.00224 0.00823 0.01047 2.67380 D98 0.65539 0.00028 0.00227 0.01248 0.01475 0.67014 D99 -2.93689 0.00007 0.00031 0.00085 0.00116 -2.93573 D100 -0.79452 0.00015 0.00038 -0.00173 -0.00136 -0.79588 D101 1.29342 0.00011 0.00042 -0.00012 0.00031 1.29373 D102 1.34824 0.00014 0.00033 0.00086 0.00119 1.34943 D103 -2.79258 0.00022 0.00039 -0.00172 -0.00133 -2.79391 D104 -0.70464 0.00018 0.00044 -0.00011 0.00034 -0.70430 D105 -0.79555 0.00003 0.00012 0.00059 0.00070 -0.79485 D106 1.34681 0.00011 0.00018 -0.00200 -0.00182 1.34500 D107 -2.84843 0.00008 0.00023 -0.00038 -0.00015 -2.84858 D108 2.18853 0.00012 -0.00366 0.00039 -0.00328 2.18526 D109 -1.98225 0.00006 -0.00335 0.00140 -0.00194 -1.98419 D110 0.04786 0.00009 -0.00338 0.00055 -0.00284 0.04502 D111 2.80130 -0.00002 0.00089 -0.00123 -0.00033 2.80097 D112 0.66350 -0.00011 0.00060 -0.00038 0.00023 0.66373 D113 -1.42038 0.00003 0.00077 -0.00070 0.00007 -1.42030 D114 -1.42744 -0.00008 0.00090 -0.00052 0.00038 -1.42706 D115 2.71795 -0.00016 0.00062 0.00033 0.00094 2.71889 D116 0.63407 -0.00002 0.00078 0.00001 0.00078 0.63485 D117 0.72299 0.00022 0.00153 -0.00137 0.00016 0.72315 D118 -1.41481 0.00013 0.00124 -0.00052 0.00072 -1.41409 D119 2.78450 0.00027 0.00141 -0.00084 0.00056 2.78506 D120 1.26617 -0.00028 0.00275 -0.00538 -0.00263 1.26354 D121 -0.90999 -0.00047 0.00226 -0.00611 -0.00386 -0.91385 D122 -2.91355 -0.00050 0.00205 -0.00503 -0.00296 -2.91652 D123 1.99453 -0.00007 -0.00517 -0.01938 -0.02453 1.97000 D124 -0.10394 0.00010 -0.00538 -0.01593 -0.02131 -0.12525 D125 -2.23295 -0.00003 -0.00470 -0.01736 -0.02206 -2.25501 D126 -2.17758 -0.00012 -0.00490 -0.01718 -0.02207 -2.19965 D127 2.00714 0.00005 -0.00511 -0.01374 -0.01885 1.98829 D128 -0.12187 -0.00008 -0.00444 -0.01516 -0.01960 -0.14147 D129 -0.13457 -0.00001 -0.00478 -0.01970 -0.02447 -0.15904 D130 -2.23304 0.00016 -0.00499 -0.01626 -0.02125 -2.25429 D131 1.92114 0.00003 -0.00431 -0.01768 -0.02200 1.89914 D132 1.53000 0.00011 -0.00293 -0.00132 -0.00425 1.52575 D133 -0.66014 0.00000 -0.00331 -0.00403 -0.00737 -0.66751 D134 -2.62003 -0.00007 -0.00316 -0.00143 -0.00456 -2.62458 D135 0.95822 0.00002 0.00099 0.00016 0.00115 0.95938 D136 3.07604 0.00010 0.00159 0.00002 0.00160 3.07764 D137 -1.07638 0.00011 0.00156 0.00038 0.00193 -1.07445 D138 -1.18805 -0.00009 0.00060 0.00138 0.00198 -1.18607 D139 0.92976 -0.00000 0.00120 0.00124 0.00243 0.93219 D140 3.06053 -0.00000 0.00117 0.00160 0.00276 3.06329 D141 3.02815 -0.00010 0.00076 0.00122 0.00198 3.03014 D142 -1.13722 -0.00001 0.00135 0.00107 0.00243 -1.13479 D143 0.99355 -0.00001 0.00132 0.00143 0.00276 0.99631 D144 -2.04325 -0.00010 0.00275 -0.00437 -0.00162 -2.04486 D145 0.00070 -0.00011 0.00243 -0.00540 -0.00298 -0.00228 D146 2.14992 -0.00005 0.00290 -0.00620 -0.00330 2.14662 D147 -2.70172 -0.00005 0.00107 -0.00883 -0.00776 -2.70948 D148 1.47379 -0.00010 0.00143 -0.00869 -0.00726 1.46653 D149 -0.65708 -0.00041 0.00119 -0.00737 -0.00619 -0.66326 D150 1.44886 -0.00019 0.00128 -0.00590 -0.00462 1.44423 D151 -0.65883 -0.00024 0.00164 -0.00575 -0.00412 -0.66295 D152 -2.78969 -0.00056 0.00140 -0.00444 -0.00305 -2.79274 D153 -0.57327 -0.00005 0.00099 -0.00674 -0.00575 -0.57901 D154 -2.68095 -0.00010 0.00135 -0.00660 -0.00524 -2.68619 D155 1.47138 -0.00041 0.00111 -0.00529 -0.00417 1.46720 D156 -1.37177 0.00012 -0.00330 -0.00850 -0.01181 -1.38359 D157 0.66261 -0.00009 -0.00339 -0.00955 -0.01296 0.64965 D158 2.78821 0.00032 -0.00353 -0.00923 -0.01278 2.77543 D159 -3.05891 0.00013 -0.00297 -0.00256 -0.00554 -3.06445 D160 0.38610 0.00015 -0.00290 0.00044 -0.00246 0.38364 D161 -0.89282 0.00013 -0.00274 -0.00331 -0.00604 -0.89887 D162 2.55219 0.00014 -0.00267 -0.00031 -0.00296 2.54923 D163 1.13967 -0.00001 -0.00309 -0.00285 -0.00596 1.13371 D164 -1.69850 0.00001 -0.00302 0.00015 -0.00288 -1.70138 D165 1.65910 0.00032 -0.00222 0.00428 0.00206 1.66115 D166 -0.40291 0.00008 -0.00207 0.00367 0.00161 -0.40130 D167 -2.57327 0.00078 -0.00208 0.00461 0.00252 -2.57074 D168 -3.09985 0.00004 -0.00290 -0.00952 -0.01243 -3.11227 D169 0.13938 0.00002 -0.00773 -0.01403 -0.02175 0.11762 D170 -0.99699 -0.00010 -0.00232 -0.01143 -0.01373 -1.01072 D171 2.24224 -0.00012 -0.00715 -0.01595 -0.02306 2.21917 D172 1.10450 -0.00012 -0.00253 -0.01102 -0.01359 1.09092 D173 -1.93946 -0.00014 -0.00736 -0.01554 -0.02292 -1.96237 D174 1.69228 -0.00001 0.00574 0.01684 0.02258 1.71487 D175 -0.33658 0.00001 0.00494 0.01546 0.02042 -0.31615 D176 -2.54233 0.00006 0.00522 0.01602 0.02125 -2.52109 D177 2.69440 0.00023 0.00331 0.00120 0.00451 2.69892 D178 0.64139 0.00043 0.00303 0.00345 0.00648 0.64787 D179 -1.51400 0.00074 0.00293 0.00309 0.00602 -1.50797 D180 -2.15250 0.00041 0.00076 0.00347 0.00423 -2.14827 D181 -0.09051 0.00049 0.00064 0.00395 0.00460 -0.08591 D182 2.05064 0.00087 0.00093 0.00194 0.00287 2.05351 D183 2.73338 0.00005 -0.00086 -0.00028 -0.00114 2.73224 D184 0.50042 0.00011 -0.00048 -0.00076 -0.00124 0.49919 D185 -1.70787 -0.00010 -0.00087 -0.00014 -0.00101 -1.70888 D186 -1.53233 -0.00012 -0.00019 -0.00275 -0.00293 -1.53526 D187 0.69226 -0.00017 -0.00050 -0.00237 -0.00286 0.68940 D188 2.90399 0.00007 0.00006 -0.00243 -0.00237 2.90162 D189 1.31372 -0.00035 -0.02099 -0.00863 -0.02961 1.28410 D190 -0.93903 -0.00018 -0.02102 -0.00706 -0.02809 -0.96712 D191 -2.78848 -0.00049 -0.02113 -0.00813 -0.02927 -2.81775 D192 -0.16088 0.00003 -0.00185 -0.00451 -0.00636 -0.16724 D193 -2.43355 0.00013 -0.00155 -0.00524 -0.00679 -2.44034 D194 1.98819 -0.00043 -0.00178 -0.00512 -0.00690 1.98129 D195 -3.02131 -0.00024 -0.00652 -0.00709 -0.01361 -3.03493 D196 -1.15261 -0.00019 -0.00657 -0.00666 -0.01323 -1.16584 D197 1.06073 -0.00020 -0.00650 -0.00654 -0.01304 1.04769 D198 1.73570 -0.00004 -0.00222 -0.00406 -0.00628 1.72942 D199 -0.55258 -0.00006 -0.00322 -0.00269 -0.00590 -0.55848 D200 -2.74512 0.00042 -0.00321 -0.00419 -0.00740 -2.75252 D201 2.81632 -0.00005 -0.00201 -0.00046 -0.00247 2.81385 D202 0.55681 0.00026 -0.00174 -0.00022 -0.00196 0.55485 D203 -1.67784 -0.00038 -0.00205 -0.00125 -0.00331 -1.68115 D204 -2.64974 0.00030 -0.00057 -0.00237 -0.00295 -2.65268 D205 -0.44484 0.00031 -0.00026 -0.00306 -0.00332 -0.44816 D206 1.72953 -0.00026 -0.00098 -0.00285 -0.00383 1.72571 D207 -2.95891 0.00014 -0.00004 -0.00250 -0.00254 -2.96145 D208 -0.76914 -0.00005 -0.00015 -0.00285 -0.00300 -0.77214 D209 1.51269 0.00092 -0.00005 -0.00079 -0.00084 1.51185 Item Value Threshold Converged? Maximum Force 0.002729 0.002500 NO RMS Force 0.000297 0.001667 YES Maximum Displacement 0.111936 0.010000 NO RMS Displacement 0.025579 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.191669 -4.568349 -3.755143 2 1 0 -1.825835 -0.577246 1.289334 3 1 0 7.459213 0.238529 3.443484 4 1 0 5.197621 0.510656 2.593340 5 1 0 6.111889 -1.486010 -0.982279 6 1 0 9.151425 -0.247935 1.575737 7 1 0 8.646527 -1.770568 2.283057 8 1 0 -5.758462 1.462724 0.743114 9 1 0 2.859017 0.848550 2.616142 10 1 0 -4.119380 -0.206474 1.317933 11 1 0 3.437523 -1.426806 2.105198 12 1 0 -4.759754 1.890822 -1.844421 13 1 0 1.905330 1.120933 -0.274139 14 1 0 -4.381184 -1.389645 -1.495301 15 1 0 4.070216 -0.828440 -0.625292 16 1 0 -4.225983 3.441916 -0.001505 17 1 0 -3.174141 2.232790 0.779460 18 1 0 3.370961 3.222671 1.338217 19 1 0 1.614966 3.011109 1.575273 20 1 0 1.767836 -4.615711 -1.719517 21 1 0 1.737751 -3.421715 -0.456793 22 1 0 10.496803 -2.721204 -0.944707 23 1 0 10.277534 -1.962342 0.601442 24 1 0 -7.249725 0.236176 -0.382387 25 1 0 0.407772 0.741134 1.436198 26 1 0 1.247939 -1.572866 0.849176 27 6 0 -1.814617 -4.046564 -2.877969 28 6 0 -1.686540 -1.336382 0.534307 29 6 0 -0.839670 -2.847897 -0.714789 30 6 0 -2.099628 -2.588506 -1.250874 31 6 0 -0.035155 -3.769779 -1.424544 32 6 0 7.200012 -0.183833 2.476969 33 6 0 5.948744 -0.029894 2.029613 34 6 0 6.452199 -1.148744 -0.008946 35 6 0 7.738553 -1.355754 0.348530 36 6 0 8.587198 -2.049028 -0.652220 37 6 0 8.274289 -0.908627 1.698965 38 6 0 -5.436210 0.823934 -0.091957 39 6 0 2.328481 0.453439 1.735432 40 6 0 -4.715209 -0.447056 0.431109 41 6 0 3.033091 -0.841975 1.268071 42 6 0 -4.324650 1.491470 -0.923894 43 6 0 2.593037 1.385774 0.541793 44 6 0 -3.813084 -0.831482 -0.746105 45 6 0 4.167835 -0.318649 0.338240 46 6 0 -3.566352 2.588235 -0.178645 47 6 0 2.446933 2.858518 0.882857 48 7 0 -2.649447 -3.152761 -2.328491 49 7 0 -0.570976 -4.375226 -2.505210 50 7 0 -0.608449 -2.059307 0.402933 51 7 0 -2.651315 -1.608231 -0.426888 52 7 0 5.516502 -0.533580 0.794298 53 7 0 1.231945 -4.067806 -1.060241 54 7 0 9.893533 -2.258741 -0.281022 55 8 0 -7.296030 -2.973919 1.827088 56 8 0 -6.141438 -1.136079 3.115979 57 8 0 -0.991946 1.416613 -2.239249 58 8 0 1.364667 5.536379 -1.643602 59 8 0 8.176865 -2.427405 -1.749878 60 8 0 -7.887124 -0.495886 1.262326 61 8 0 -0.712446 1.741131 0.360472 62 8 0 0.212059 5.035110 0.666263 63 8 0 -3.393734 0.438765 -1.279299 64 8 0 3.938358 1.093949 0.174681 65 8 0 -6.503686 0.519721 -0.951797 66 8 0 0.975654 0.259857 2.071375 67 8 0 2.160312 -1.622694 0.476973 68 8 0 -5.556629 -1.566056 0.735540 69 8 0 -2.481548 3.087376 -0.983941 70 8 0 2.239198 3.659868 -0.312879 71 8 0 -0.049241 3.513323 -1.453375 72 15 0 -6.829574 -1.447777 1.697753 73 15 0 -1.046661 2.354898 -0.953162 74 15 0 0.897775 4.491254 -0.522057 75 1 0 -8.024269 -3.174854 1.214698 76 1 0 -6.786456 -0.824592 3.773799 77 1 0 -1.769119 0.816486 -2.220498 78 1 0 0.988125 6.410563 -1.448346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0829335 0.0296262 0.0248613 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7618.3010951232 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65111372 A.U. after 10 cycles Convg = 0.9329D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001765052 RMS 0.000256737 Step number 81 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.21789 0.00183 0.00251 0.00331 0.00470 Eigenvalues --- 0.00563 0.00671 0.00724 0.00888 0.01001 Eigenvalues --- 0.01101 0.01227 0.01394 0.01538 0.01555 Eigenvalues --- 0.01834 0.01904 0.01983 0.02076 0.02102 Eigenvalues --- 0.02229 0.02252 0.02285 0.02335 0.02396 Eigenvalues --- 0.02426 0.02506 0.02604 0.02620 0.02633 Eigenvalues --- 0.02729 0.02904 0.02921 0.03172 0.03223 Eigenvalues --- 0.03331 0.03479 0.03542 0.03579 0.03773 Eigenvalues --- 0.03891 0.04028 0.04211 0.04389 0.04547 Eigenvalues --- 0.04831 0.04904 0.05025 0.05048 0.05158 Eigenvalues --- 0.05202 0.05298 0.05349 0.05457 0.05497 Eigenvalues --- 0.05636 0.05747 0.05786 0.05840 0.05921 Eigenvalues --- 0.06033 0.06133 0.06139 0.06385 0.06601 Eigenvalues --- 0.06853 0.07118 0.07128 0.07271 0.07661 Eigenvalues --- 0.07996 0.08467 0.08588 0.08787 0.08799 Eigenvalues --- 0.10005 0.10308 0.11063 0.11136 0.11532 Eigenvalues --- 0.12011 0.12110 0.12873 0.13854 0.14095 Eigenvalues --- 0.14389 0.14515 0.14652 0.15031 0.15208 Eigenvalues --- 0.15374 0.15624 0.15708 0.15868 0.15955 Eigenvalues --- 0.15974 0.15994 0.16000 0.16005 0.16025 Eigenvalues --- 0.16047 0.16074 0.16164 0.16457 0.16498 Eigenvalues --- 0.16801 0.17254 0.17287 0.17761 0.18444 Eigenvalues --- 0.19005 0.19482 0.20091 0.20190 0.20557 Eigenvalues --- 0.20639 0.21009 0.21190 0.21551 0.21907 Eigenvalues --- 0.22155 0.22348 0.22661 0.23244 0.23431 Eigenvalues --- 0.23492 0.23612 0.23952 0.24412 0.24923 Eigenvalues --- 0.24958 0.25085 0.25161 0.25221 0.25483 Eigenvalues --- 0.25670 0.25838 0.26339 0.26816 0.27172 Eigenvalues --- 0.27707 0.27864 0.28243 0.28948 0.29501 Eigenvalues --- 0.30043 0.33278 0.33830 0.33933 0.34054 Eigenvalues --- 0.34119 0.34166 0.34248 0.34297 0.34310 Eigenvalues --- 0.34348 0.34379 0.34401 0.34482 0.34536 Eigenvalues --- 0.34611 0.34734 0.36315 0.36638 0.37166 Eigenvalues --- 0.38288 0.38680 0.39606 0.39752 0.40033 Eigenvalues --- 0.40900 0.41647 0.42749 0.43025 0.43651 Eigenvalues --- 0.44212 0.44374 0.45273 0.48084 0.48429 Eigenvalues --- 0.48565 0.49082 0.49592 0.50129 0.50756 Eigenvalues --- 0.50871 0.51077 0.51371 0.51777 0.52723 Eigenvalues --- 0.52943 0.53246 0.53457 0.55326 0.55493 Eigenvalues --- 0.56072 0.56533 0.56868 0.57706 0.59076 Eigenvalues --- 0.60694 0.60901 0.61174 0.61754 0.62165 Eigenvalues --- 0.63626 0.65847 0.71225 0.74164 0.76611 Eigenvalues --- 0.76805 0.77411 0.80368 0.86002 0.91607 Eigenvalues --- 0.93690 0.94295 0.95754 0.96139 0.99134 Eigenvalues --- 0.99468 1.00126 1.00690 1.01221 1.01906 Eigenvalues --- 2.01771 5.01481 18.557791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.217885 Eigenvector: 1 R1 -0.00627 R2 -0.00217 R3 -0.00895 R4 -0.01059 R5 -0.00147 R6 0.00195 R7 0.00029 R8 0.00550 R9 -0.01300 R10 0.00259 R11 0.00501 R12 -0.00261 R13 0.00607 R14 0.00367 R15 -0.00101 R16 0.00147 R17 -0.00182 R18 -0.00133 R19 0.00037 R20 -0.00606 R21 -0.01019 R22 -0.00915 R23 -0.01010 R24 0.00066 R25 -0.00820 R26 -0.01828 R27 -0.00026 R28 0.00261 R29 0.00309 R30 0.00102 R31 0.00111 R32 -0.00656 R33 -0.00538 R34 0.00365 R35 -0.01378 R36 -0.00078 R37 0.00111 R38 0.00291 R39 0.00108 R40 -0.00628 R41 -0.00352 R42 -0.00597 R43 -0.00848 R44 0.00373 R45 -0.00967 R46 0.00422 R47 0.01144 R48 -0.00322 R49 -0.00458 R50 -0.02014 R51 0.00419 R52 -0.04614 R53 0.02042 R54 -0.00018 R55 0.00319 R56 0.01323 R57 -0.02944 R58 -0.00469 R59 -0.02724 R60 -0.01362 R61 0.01050 R62 -0.01443 R63 -0.01489 R64 0.00480 R65 -0.01201 R66 0.01825 R67 -0.00262 R68 -0.00382 R69 -0.00907 R70 -0.00795 R71 0.01597 R72 -0.01416 R73 -0.00047 R74 -0.00612 R75 -0.00070 R76 -0.00919 R77 -0.00265 R78 0.00964 R79 -0.00498 R80 -0.00548 R81 0.01829 R82 0.03245 A1 -0.00020 A2 -0.00056 A3 0.00007 A4 -0.00655 A5 0.01076 A6 -0.00597 A7 0.00505 A8 0.00354 A9 -0.01143 A10 -0.00736 A11 -0.00362 A12 0.01111 A13 0.00112 A14 -0.01181 A15 0.01078 A16 0.00147 A17 0.00392 A18 -0.00543 A19 -0.00410 A20 0.00729 A21 -0.00336 A22 0.01718 A23 -0.01476 A24 -0.00257 A25 0.00915 A26 -0.00416 A27 -0.00503 A28 0.00712 A29 -0.00365 A30 -0.00345 A31 0.00292 A32 -0.00076 A33 -0.00392 A34 -0.00070 A35 -0.00319 A36 0.00544 A37 -0.00521 A38 -0.01099 A39 0.00642 A40 -0.00084 A41 0.02664 A42 -0.01737 A43 0.01332 A44 0.02069 A45 -0.05240 A46 -0.01734 A47 0.00793 A48 0.03218 A49 0.02791 A50 0.01912 A51 0.00295 A52 -0.01877 A53 -0.03187 A54 0.00126 A55 -0.00062 A56 -0.01244 A57 0.00589 A58 -0.02033 A59 0.02991 A60 -0.00410 A61 -0.00171 A62 0.01848 A63 -0.01011 A64 0.00175 A65 -0.00366 A66 -0.00639 A67 -0.02681 A68 -0.01020 A69 0.00185 A70 0.00330 A71 0.01053 A72 0.02203 A73 -0.01526 A74 -0.00711 A75 0.03183 A76 0.05336 A77 -0.00058 A78 -0.06181 A79 -0.02149 A80 -0.01915 A81 0.01340 A82 0.00325 A83 0.02082 A84 0.00403 A85 -0.00071 A86 0.00975 A87 0.04549 A88 -0.00684 A89 -0.01618 A90 -0.02862 A91 0.00379 A92 0.01114 A93 -0.05249 A94 -0.05233 A95 0.01846 A96 0.07138 A97 0.00233 A98 -0.00280 A99 -0.00085 A100 0.00747 A101 -0.02534 A102 0.01383 A103 0.00994 A104 0.01473 A105 -0.02263 A106 -0.00980 A107 0.00321 A108 -0.01754 A109 -0.00003 A110 -0.00182 A111 0.00065 A112 0.00537 A113 0.00336 A114 0.00502 A115 -0.01420 A116 0.00423 A117 -0.03435 A118 0.01336 A119 -0.02120 A120 0.07060 A121 0.00011 A122 -0.07394 A123 0.06854 A124 0.02401 A125 0.02082 A126 -0.00699 A127 -0.01820 A128 -0.01458 A129 0.00682 A130 0.01381 A131 -0.02473 A132 0.02698 A133 0.01533 A134 -0.01752 A135 0.03899 A136 -0.03656 A137 0.00300 A138 -0.05752 A139 -0.02954 A140 0.00623 A141 -0.04108 A142 0.12363 D1 0.02335 D2 -0.03208 D3 -0.02633 D4 0.02893 D5 0.02322 D6 -0.04397 D7 -0.04688 D8 -0.03397 D9 0.01882 D10 0.03173 D11 0.01480 D12 -0.00018 D13 -0.02724 D14 -0.04222 D15 -0.01896 D16 -0.03676 D17 0.03378 D18 0.01599 D19 0.05317 D20 0.00267 D21 0.00875 D22 0.02692 D23 0.01496 D24 -0.00492 D25 -0.00000 D26 -0.01987 D27 -0.00006 D28 0.01701 D29 0.05260 D30 0.00245 D31 0.03461 D32 -0.01554 D33 0.00047 D34 -0.01142 D35 0.00744 D36 -0.00445 D37 0.01088 D38 0.01357 D39 0.01273 D40 0.00390 D41 0.00659 D42 0.00575 D43 -0.00938 D44 -0.03510 D45 0.00184 D46 -0.02388 D47 0.02067 D48 0.02947 D49 -0.00462 D50 0.00419 D51 -0.02630 D52 0.00142 D53 -0.00173 D54 0.02599 D55 0.00146 D56 0.00536 D57 -0.00740 D58 -0.00350 D59 -0.00568 D60 -0.00491 D61 -0.00559 D62 0.00365 D63 0.00442 D64 0.00374 D65 0.03280 D66 -0.03686 D67 0.02902 D68 -0.04063 D69 0.01678 D70 -0.00791 D71 0.01948 D72 0.00127 D73 -0.02343 D74 0.00397 D75 -0.00807 D76 -0.03277 D77 -0.00537 D78 -0.00059 D79 0.02344 D80 0.01404 D81 0.01087 D82 0.03490 D83 0.02550 D84 -0.01167 D85 0.01236 D86 0.00296 D87 -0.04646 D88 -0.02762 D89 -0.02486 D90 0.01483 D91 0.04268 D92 0.04503 D93 0.03492 D94 0.06278 D95 0.06512 D96 0.06682 D97 0.09467 D98 0.09702 D99 -0.05388 D100 -0.08436 D101 -0.04920 D102 -0.06849 D103 -0.09896 D104 -0.06380 D105 -0.08376 D106 -0.11423 D107 -0.07907 D108 -0.19669 D109 -0.21159 D110 -0.20549 D111 -0.04261 D112 -0.06076 D113 -0.01300 D114 -0.01175 D115 -0.02990 D116 0.01786 D117 -0.05826 D118 -0.07641 D119 -0.02865 D120 -0.02175 D121 -0.03776 D122 0.00372 D123 -0.05684 D124 -0.01796 D125 -0.04126 D126 -0.07620 D127 -0.03733 D128 -0.06063 D129 -0.05374 D130 -0.01486 D131 -0.03816 D132 0.06093 D133 0.03516 D134 0.04649 D135 0.09019 D136 0.09145 D137 0.04576 D138 0.07697 D139 0.07823 D140 0.03254 D141 0.08489 D142 0.08615 D143 0.04046 D144 -0.00179 D145 -0.01072 D146 -0.01446 D147 0.11482 D148 0.13622 D149 0.10009 D150 0.15471 D151 0.17611 D152 0.13999 D153 0.12488 D154 0.14628 D155 0.11015 D156 0.03773 D157 0.01309 D158 0.03462 D159 -0.10389 D160 -0.08621 D161 -0.09195 D162 -0.07426 D163 -0.10373 D164 -0.08604 D165 -0.01087 D166 -0.00778 D167 -0.03794 D168 0.08274 D169 0.05443 D170 0.04273 D171 0.01442 D172 0.07554 D173 0.04723 D174 0.02468 D175 0.03172 D176 0.01164 D177 -0.09169 D178 -0.10750 D179 -0.06869 D180 -0.10010 D181 -0.11537 D182 -0.12096 D183 0.00700 D184 0.01423 D185 0.01463 D186 -0.01137 D187 -0.01375 D188 -0.00002 D189 0.01157 D190 0.03110 D191 0.05827 D192 -0.11148 D193 -0.07360 D194 -0.18226 D195 0.09507 D196 0.11396 D197 0.10920 D198 0.05350 D199 0.07752 D200 0.06521 D201 0.18074 D202 0.22196 D203 0.16294 D204 0.08779 D205 0.08928 D206 0.06373 D207 -0.05016 D208 -0.08715 D209 -0.00859 Cosine: 0.409 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.36514 -0.12657 -0.18510 -0.10709 0.02402 DIIS coeff's: 0.04527 0.01521 -0.03088 Cosine: 0.600 > 0.500 Length: 1.514 GDIIS step was calculated using 8 of the last 81 vectors. Iteration 1 RMS(Cart)= 0.03814761 RMS(Int)= 0.00019070 Iteration 2 RMS(Cart)= 0.00043730 RMS(Int)= 0.00002615 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002615 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05613 -0.00006 -0.00011 -0.00010 -0.00021 2.05592 R2 2.04034 0.00003 -0.00014 0.00005 -0.00009 2.04025 R3 2.05253 -0.00008 -0.00018 -0.00012 -0.00030 2.05223 R4 2.04769 -0.00012 -0.00030 -0.00020 -0.00050 2.04719 R5 2.05010 -0.00011 0.00007 -0.00029 -0.00022 2.04988 R6 2.08818 0.00003 -0.00004 0.00006 0.00002 2.08820 R7 2.08955 -0.00005 0.00009 -0.00012 -0.00003 2.08952 R8 2.07805 -0.00006 -0.00027 -0.00028 -0.00055 2.07750 R9 2.08147 -0.00008 0.00001 -0.00026 -0.00025 2.08122 R10 2.06953 0.00002 0.00015 0.00002 0.00017 2.06970 R11 2.07558 -0.00004 -0.00041 -0.00003 -0.00044 2.07514 R12 2.06678 -0.00002 -0.00020 0.00002 -0.00018 2.06661 R13 2.07769 -0.00011 0.00006 -0.00024 -0.00019 2.07750 R14 2.06627 -0.00002 0.00019 0.00000 0.00019 2.06647 R15 2.06820 0.00001 0.00000 -0.00001 -0.00001 2.06819 R16 2.06600 -0.00009 -0.00016 -0.00019 -0.00035 2.06565 R17 2.06848 0.00010 -0.00010 0.00023 0.00013 2.06861 R18 2.06473 -0.00000 0.00008 0.00005 0.00013 2.06486 R19 2.06568 0.00002 -0.00011 -0.00000 -0.00011 2.06557 R20 1.91042 -0.00001 -0.00024 -0.00005 -0.00029 1.91013 R21 1.92476 -0.00012 -0.00026 -0.00033 -0.00059 1.92417 R22 1.90692 -0.00006 -0.00010 -0.00005 -0.00015 1.90677 R23 1.90296 -0.00000 -0.00012 0.00001 -0.00011 1.90284 R24 1.85270 -0.00016 -0.00018 -0.00034 -0.00052 1.85218 R25 1.84920 -0.00007 -0.00006 -0.00005 -0.00011 1.84909 R26 1.86446 -0.00007 0.00036 -0.00024 0.00011 1.86458 R27 2.53375 0.00004 -0.00002 0.00007 0.00005 2.53380 R28 2.53083 0.00001 -0.00005 0.00002 -0.00004 2.53079 R29 2.46547 -0.00001 0.00009 -0.00011 -0.00002 2.46545 R30 2.62433 0.00031 -0.00018 0.00024 0.00006 2.62439 R31 2.63355 0.00004 -0.00006 -0.00020 -0.00025 2.63330 R32 2.67305 -0.00019 0.00013 -0.00039 -0.00026 2.67280 R33 2.62164 0.00003 0.00027 0.00003 0.00030 2.62194 R34 2.52258 -0.00006 -0.00009 -0.00004 -0.00013 2.52246 R35 2.63497 0.00006 -0.00005 0.00010 0.00005 2.63501 R36 2.55044 0.00003 -0.00007 0.00009 0.00002 2.55046 R37 2.55433 0.00011 -0.00028 -0.00001 -0.00028 2.55405 R38 2.52793 0.00013 0.00006 0.00024 0.00030 2.52822 R39 2.85636 -0.00005 -0.00001 -0.00019 -0.00021 2.85615 R40 2.65002 0.00007 -0.00006 -0.00003 -0.00007 2.64995 R41 2.55312 0.00008 0.00011 0.00004 0.00015 2.55327 R42 2.60423 -0.00045 -0.00008 -0.00066 -0.00073 2.60350 R43 2.80440 0.00018 -0.00017 0.00026 0.00009 2.80449 R44 2.87252 -0.00004 0.00021 0.00001 0.00020 2.87271 R45 2.59676 -0.00025 -0.00015 -0.00030 -0.00046 2.59630 R46 2.32705 0.00011 0.00010 0.00013 0.00024 2.32729 R47 2.93295 0.00039 -0.00011 0.00042 0.00030 2.93325 R48 2.91121 -0.00022 0.00087 -0.00024 0.00062 2.91184 R49 2.65328 0.00020 -0.00013 0.00063 0.00050 2.65379 R50 2.92328 -0.00030 -0.00061 -0.00145 -0.00206 2.92122 R51 2.90552 0.00032 -0.00026 0.00039 0.00015 2.90567 R52 2.65940 -0.00023 0.00012 -0.00025 -0.00013 2.65927 R53 2.89532 0.00008 0.00019 0.00016 0.00036 2.89568 R54 2.70754 -0.00033 0.00072 -0.00056 0.00016 2.70771 R55 2.94343 0.00001 -0.00027 -0.00027 -0.00058 2.94285 R56 2.67054 0.00037 0.00005 0.00064 0.00069 2.67123 R57 2.88659 -0.00018 -0.00034 0.00019 -0.00015 2.88644 R58 2.73919 -0.00010 -0.00024 0.00008 -0.00015 2.73904 R59 2.87005 -0.00005 -0.00007 -0.00088 -0.00095 2.86910 R60 2.69233 0.00005 0.00035 0.00031 0.00069 2.69302 R61 2.70894 0.00005 0.00086 -0.00027 0.00059 2.70953 R62 2.72126 -0.00025 -0.00135 -0.00067 -0.00202 2.71924 R63 2.72087 0.00012 0.00160 0.00042 0.00202 2.72289 R64 2.72202 -0.00014 -0.00110 -0.00057 -0.00168 2.72035 R65 2.72176 -0.00040 0.00101 -0.00004 0.00097 2.72272 R66 2.74830 0.00059 -0.00010 0.00064 0.00054 2.74884 R67 3.02558 0.00016 -0.00003 0.00022 0.00019 3.02577 R68 1.83773 -0.00019 -0.00004 -0.00028 -0.00033 1.83741 R69 3.03656 -0.00016 -0.00040 -0.00030 -0.00070 3.03586 R70 1.83780 -0.00010 0.00004 -0.00014 -0.00010 1.83770 R71 3.01018 -0.00006 0.00073 0.00011 0.00084 3.01103 R72 1.85588 0.00097 -0.00017 0.00062 0.00045 1.85633 R73 3.02836 -0.00054 0.00044 -0.00040 0.00004 3.02841 R74 1.83616 -0.00003 0.00024 -0.00004 0.00021 1.83636 R75 2.81189 -0.00031 0.00017 -0.00022 -0.00005 2.81184 R76 2.81185 -0.00022 -0.00003 -0.00012 -0.00014 2.81171 R77 2.78893 -0.00012 0.00007 -0.00018 -0.00011 2.78881 R78 3.02370 0.00068 -0.00033 0.00034 0.00001 3.02371 R79 3.04497 0.00020 -0.00011 0.00002 -0.00008 3.04488 R80 3.00839 -0.00019 0.00033 -0.00007 0.00026 3.00865 R81 3.03947 -0.00177 0.00033 -0.00175 -0.00142 3.03805 R82 3.11693 0.00109 0.00050 0.00163 0.00213 3.11905 A1 2.02006 0.00001 0.00004 0.00010 0.00014 2.02020 A2 2.01363 -0.00002 0.00003 -0.00006 -0.00003 2.01359 A3 2.24940 0.00001 -0.00007 -0.00004 -0.00011 2.24929 A4 2.17319 -0.00008 0.00002 -0.00027 -0.00025 2.17294 A5 2.13177 0.00003 0.00001 0.00043 0.00044 2.13221 A6 1.97785 0.00005 -0.00000 -0.00008 -0.00008 1.97776 A7 2.02918 0.00009 0.00000 0.00030 0.00029 2.02947 A8 1.93350 0.00010 -0.00015 -0.00003 -0.00019 1.93331 A9 2.31846 -0.00018 0.00031 -0.00011 0.00018 2.31864 A10 2.21960 -0.00007 -0.00001 -0.00018 -0.00019 2.21942 A11 1.83511 0.00001 0.00011 0.00009 0.00021 1.83532 A12 2.22844 0.00006 -0.00010 0.00008 -0.00002 2.22841 A13 2.05820 0.00001 -0.00001 0.00003 0.00001 2.05821 A14 2.14316 -0.00002 0.00026 0.00002 0.00027 2.14343 A15 2.08181 0.00001 -0.00023 -0.00004 -0.00028 2.08153 A16 2.06696 -0.00006 -0.00049 -0.00041 -0.00090 2.06605 A17 2.06562 -0.00002 0.00021 -0.00000 0.00021 2.06583 A18 2.15058 0.00008 0.00028 0.00042 0.00070 2.15128 A19 2.13153 0.00014 -0.00001 0.00044 0.00041 2.13195 A20 2.00843 0.00002 -0.00008 0.00013 0.00002 2.00845 A21 2.14310 -0.00016 0.00010 -0.00057 -0.00045 2.14265 A22 2.08108 0.00005 0.00015 0.00008 0.00020 2.08128 A23 2.03614 -0.00011 -0.00030 -0.00019 -0.00051 2.03563 A24 2.16595 0.00006 0.00016 0.00012 0.00032 2.16627 A25 2.02375 -0.00005 0.00021 -0.00033 -0.00013 2.02362 A26 2.12417 0.00000 0.00015 -0.00007 0.00008 2.12424 A27 2.13526 0.00005 -0.00035 0.00040 0.00005 2.13531 A28 2.01836 -0.00001 -0.00009 0.00031 0.00021 2.01857 A29 2.15806 -0.00003 0.00017 -0.00031 -0.00014 2.15792 A30 2.10676 0.00004 -0.00007 0.00000 -0.00007 2.10669 A31 1.83150 -0.00001 0.00027 0.00004 0.00031 1.83181 A32 1.91225 0.00001 0.00066 -0.00009 0.00057 1.91282 A33 1.93538 0.00001 -0.00039 -0.00009 -0.00047 1.93491 A34 1.91894 0.00004 -0.00009 0.00012 0.00004 1.91898 A35 1.93761 0.00003 -0.00006 0.00019 0.00014 1.93774 A36 1.92606 -0.00008 -0.00035 -0.00016 -0.00053 1.92553 A37 1.93469 -0.00005 0.00036 -0.00004 0.00032 1.93501 A38 1.94962 0.00010 -0.00024 -0.00072 -0.00096 1.94866 A39 1.94777 -0.00008 -0.00027 -0.00092 -0.00119 1.94659 A40 1.77384 -0.00026 -0.00002 0.00051 0.00049 1.77433 A41 1.96291 0.00024 0.00018 0.00042 0.00059 1.96350 A42 1.88782 0.00006 0.00000 0.00089 0.00089 1.88872 A43 1.89924 0.00012 -0.00005 0.00102 0.00099 1.90022 A44 1.89689 -0.00003 0.00030 0.00068 0.00098 1.89787 A45 1.89810 -0.00002 -0.00020 -0.00040 -0.00062 1.89748 A46 1.76692 -0.00001 -0.00071 -0.00094 -0.00171 1.76521 A47 1.97664 -0.00016 0.00180 -0.00014 0.00168 1.97832 A48 2.01988 0.00011 -0.00113 -0.00011 -0.00121 2.01867 A49 1.92384 -0.00013 0.00041 0.00012 0.00053 1.92437 A50 1.93581 -0.00012 0.00005 -0.00033 -0.00028 1.93553 A51 1.89549 0.00002 -0.00014 0.00047 0.00032 1.89582 A52 1.79266 0.00008 0.00024 0.00067 0.00092 1.79359 A53 2.02458 0.00019 0.00038 0.00012 0.00050 2.02508 A54 1.88923 -0.00005 -0.00096 -0.00112 -0.00208 1.88715 A55 1.96421 -0.00002 0.00127 0.00026 0.00156 1.96577 A56 1.94511 -0.00007 0.00049 -0.00007 0.00047 1.94558 A57 1.93897 0.00007 -0.00008 0.00208 0.00197 1.94094 A58 1.80373 0.00006 -0.00098 0.00042 -0.00068 1.80305 A59 1.92884 -0.00015 0.00022 -0.00145 -0.00121 1.92764 A60 1.87692 0.00012 -0.00107 -0.00148 -0.00253 1.87440 A61 1.90254 0.00005 -0.00018 0.00054 0.00036 1.90290 A62 1.92405 0.00022 0.00069 -0.00065 0.00004 1.92410 A63 1.89053 0.00001 -0.00036 -0.00013 -0.00050 1.89002 A64 1.98869 0.00014 -0.00012 -0.00053 -0.00066 1.98804 A65 1.85574 0.00027 -0.00017 0.00139 0.00122 1.85696 A66 1.89891 -0.00071 0.00010 -0.00054 -0.00044 1.89847 A67 1.89910 0.00006 -0.00148 -0.00000 -0.00148 1.89762 A68 1.91778 -0.00013 -0.00030 -0.00018 -0.00050 1.91729 A69 1.92844 -0.00002 -0.00014 0.00119 0.00106 1.92950 A70 1.97917 -0.00001 0.00002 -0.00017 -0.00014 1.97903 A71 1.81142 -0.00011 0.00053 -0.00030 0.00021 1.81163 A72 1.92551 0.00020 0.00138 -0.00048 0.00091 1.92643 A73 1.92690 -0.00002 -0.00015 -0.00000 -0.00016 1.92674 A74 1.87240 0.00016 -0.00039 -0.00046 -0.00085 1.87154 A75 1.92611 0.00003 -0.00028 0.00043 0.00015 1.92626 A76 2.02867 0.00004 -0.00075 -0.00057 -0.00132 2.02735 A77 1.80764 -0.00002 0.00076 0.00045 0.00123 1.80887 A78 1.90119 -0.00020 0.00086 0.00025 0.00110 1.90229 A79 1.87977 -0.00009 0.00096 -0.00168 -0.00071 1.87905 A80 1.86803 0.00002 -0.00105 -0.00054 -0.00161 1.86642 A81 1.92050 0.00002 0.00073 0.00068 0.00143 1.92193 A82 2.02992 0.00003 -0.00076 0.00134 0.00064 2.03055 A83 1.85586 0.00002 0.00066 -0.00072 -0.00018 1.85568 A84 1.90878 0.00000 -0.00042 0.00091 0.00054 1.90932 A85 1.90491 -0.00009 0.00020 -0.00008 0.00011 1.90502 A86 1.91791 0.00078 0.00105 0.00117 0.00222 1.92012 A87 1.84878 0.00026 -0.00111 -0.00018 -0.00129 1.84749 A88 1.95171 -0.00045 0.00019 -0.00082 -0.00063 1.95108 A89 1.90928 0.00014 -0.00024 0.00019 -0.00005 1.90923 A90 1.92831 -0.00059 -0.00015 -0.00023 -0.00039 1.92792 A91 1.91044 -0.00004 -0.00003 -0.00009 -0.00012 1.91032 A92 1.91285 0.00030 0.00054 0.00044 0.00098 1.91383 A93 1.85440 -0.00007 0.00046 -0.00014 0.00032 1.85471 A94 1.92925 -0.00016 -0.00085 0.00050 -0.00035 1.92890 A95 1.91258 0.00008 0.00011 -0.00018 -0.00008 1.91251 A96 1.94273 -0.00010 -0.00017 -0.00055 -0.00072 1.94201 A97 1.93495 0.00001 0.00010 0.00010 0.00019 1.93514 A98 2.07310 -0.00005 0.00007 -0.00011 -0.00004 2.07305 A99 1.83214 -0.00006 -0.00001 0.00011 0.00010 1.83224 A100 1.84602 -0.00010 0.00004 -0.00010 -0.00006 1.84596 A101 2.22822 -0.00007 -0.00062 0.00037 -0.00027 2.22795 A102 2.17730 0.00015 0.00019 -0.00079 -0.00061 2.17669 A103 2.05386 0.00009 -0.00013 0.00039 0.00019 2.05405 A104 2.11078 0.00041 0.00157 0.00113 0.00256 2.11334 A105 2.11531 -0.00051 -0.00060 -0.00107 -0.00184 2.11347 A106 2.05659 0.00005 0.00037 0.00030 0.00067 2.05727 A107 2.02711 -0.00000 0.00044 0.00009 0.00053 2.02765 A108 2.07755 -0.00013 0.00053 -0.00094 -0.00040 2.07715 A109 2.07520 -0.00003 0.00008 -0.00028 -0.00024 2.07496 A110 2.04947 -0.00001 -0.00030 -0.00007 -0.00040 2.04907 A111 2.15834 0.00004 0.00009 0.00022 0.00028 2.15861 A112 1.94362 -0.00001 -0.00023 -0.00005 -0.00028 1.94334 A113 1.95529 0.00010 -0.00022 0.00032 0.00010 1.95539 A114 1.89373 0.00014 0.00151 -0.00034 0.00117 1.89489 A115 1.91050 0.00022 -0.00044 0.00130 0.00087 1.91137 A116 1.94208 0.00001 0.00047 -0.00073 -0.00023 1.94185 A117 1.89869 0.00001 0.00158 0.00112 0.00258 1.90126 A118 1.86035 -0.00001 -0.00113 -0.00059 -0.00172 1.85863 A119 1.91268 -0.00016 -0.00033 -0.00116 -0.00149 1.91119 A120 1.90925 0.00007 0.00098 0.00033 0.00132 1.91057 A121 2.13796 0.00012 0.00012 0.00010 0.00023 2.13819 A122 2.09728 -0.00153 0.00020 0.00088 0.00107 2.09835 A123 2.11314 0.00019 0.00077 0.00120 0.00197 2.11511 A124 2.22367 -0.00104 -0.00328 -0.00042 -0.00370 2.21997 A125 1.81148 0.00001 0.00007 -0.00010 -0.00003 1.81145 A126 2.01126 0.00003 -0.00014 0.00030 0.00016 2.01142 A127 1.78226 -0.00006 -0.00035 -0.00040 -0.00075 1.78151 A128 2.02478 -0.00000 -0.00019 0.00007 -0.00012 2.02466 A129 1.77665 -0.00005 0.00017 -0.00001 0.00016 1.77681 A130 2.02276 0.00006 0.00042 0.00005 0.00047 2.02324 A131 2.05116 0.00013 -0.00062 -0.00012 -0.00075 2.05040 A132 1.85764 -0.00001 0.00220 -0.00206 0.00013 1.85778 A133 1.72323 0.00008 -0.00040 0.00139 0.00100 1.72423 A134 1.98711 -0.00068 -0.00125 -0.00020 -0.00146 1.98564 A135 2.01790 -0.00064 0.00044 -0.00028 0.00017 2.01807 A136 1.79146 0.00140 -0.00008 0.00154 0.00147 1.79293 A137 2.04716 0.00005 -0.00014 0.00049 0.00035 2.04751 A138 1.75896 0.00042 -0.00048 -0.00038 -0.00086 1.75810 A139 1.73025 0.00014 -0.00055 -0.00012 -0.00066 1.72959 A140 2.06935 0.00003 0.00058 0.00087 0.00145 2.07080 A141 1.98926 0.00015 0.00019 -0.00068 -0.00050 1.98876 A142 1.82177 -0.00084 0.00021 -0.00037 -0.00016 1.82162 D1 3.12387 0.00002 0.00036 0.00021 0.00057 3.12445 D2 -0.03357 -0.00001 0.00033 0.00010 0.00043 -0.03314 D3 -3.14088 -0.00003 -0.00036 -0.00058 -0.00093 3.14137 D4 0.01651 0.00000 -0.00034 -0.00046 -0.00079 0.01571 D5 -3.09555 -0.00007 -0.00107 -0.00206 -0.00312 -3.09868 D6 0.01686 -0.00001 0.00031 0.00082 0.00113 0.01799 D7 3.09539 0.00007 0.00115 0.00233 0.00348 3.09887 D8 0.21434 0.00015 0.00276 0.00454 0.00730 0.22164 D9 -0.01782 0.00002 -0.00019 -0.00045 -0.00065 -0.01846 D10 -2.89887 0.00010 0.00141 0.00176 0.00318 -2.89569 D11 0.05006 -0.00004 -0.00126 -0.00215 -0.00341 0.04665 D12 -3.08270 -0.00000 -0.00175 -0.00164 -0.00338 -3.08608 D13 3.13181 -0.00002 0.00069 0.00010 0.00079 3.13260 D14 -0.00095 0.00002 0.00021 0.00061 0.00082 -0.00013 D15 -0.06470 0.00003 0.00116 0.00158 0.00274 -0.06196 D16 3.08316 -0.00000 0.00079 0.00119 0.00198 3.08514 D17 -3.12996 -0.00001 -0.00129 -0.00130 -0.00260 -3.13256 D18 0.01789 -0.00004 -0.00166 -0.00169 -0.00336 0.01453 D19 -0.00954 -0.00001 -0.00032 -0.00088 -0.00120 -0.01074 D20 3.05885 0.00004 0.00204 0.00189 0.00394 3.06279 D21 -0.00257 0.00003 0.00052 0.00129 0.00180 -0.00077 D22 3.12824 -0.00001 0.00111 0.00066 0.00177 3.13001 D23 0.01045 -0.00002 -0.00002 -0.00012 -0.00013 0.01032 D24 2.90125 -0.00014 -0.00173 -0.00203 -0.00375 2.89750 D25 -3.12224 0.00002 -0.00051 0.00040 -0.00010 -3.12235 D26 -0.23145 -0.00010 -0.00221 -0.00151 -0.00372 -0.23517 D27 0.03631 -0.00002 -0.00048 -0.00046 -0.00094 0.03537 D28 -3.11132 0.00001 -0.00012 -0.00009 -0.00021 -3.11153 D29 -2.96793 0.00007 0.00093 0.00124 0.00218 -2.96575 D30 -0.34722 -0.00006 0.00373 0.00025 0.00398 -0.34325 D31 0.18001 0.00005 0.00056 0.00085 0.00141 0.18142 D32 2.80071 -0.00009 0.00335 -0.00015 0.00321 2.80392 D33 0.01446 0.00002 0.00002 0.00026 0.00025 0.01471 D34 3.13799 -0.00001 -0.00057 -0.00008 -0.00065 3.13734 D35 -3.11938 0.00002 -0.00017 -0.00039 -0.00062 -3.12000 D36 0.00415 -0.00001 -0.00077 -0.00072 -0.00152 0.00264 D37 -0.95096 -0.00002 -0.00146 -0.00143 -0.00290 -0.95387 D38 1.05327 0.00000 -0.00081 -0.00136 -0.00219 1.05108 D39 -3.08680 0.00001 -0.00118 -0.00115 -0.00235 -3.08915 D40 2.18288 -0.00002 -0.00127 -0.00079 -0.00204 2.18084 D41 -2.09607 0.00001 -0.00062 -0.00072 -0.00133 -2.09740 D42 0.04705 0.00002 -0.00099 -0.00051 -0.00148 0.04556 D43 3.06412 -0.00003 0.00223 0.00149 0.00378 3.06790 D44 0.00781 -0.00003 -0.00444 -0.00442 -0.00902 -0.00121 D45 -0.06059 -0.00001 0.00280 0.00180 0.00462 -0.05597 D46 -3.11690 -0.00000 -0.00386 -0.00411 -0.00818 -3.12508 D47 -0.00334 -0.00001 0.00090 -0.00114 -0.00030 -0.00364 D48 -3.13975 -0.00000 0.00039 -0.00058 -0.00026 -3.14001 D49 3.13069 -0.00000 0.00181 -0.00015 0.00164 3.13233 D50 -0.00572 0.00001 0.00130 0.00041 0.00168 -0.00404 D51 -3.08752 0.00002 -0.00218 -0.00067 -0.00282 -3.09034 D52 -0.03144 0.00006 0.00499 0.00537 0.01021 -0.02123 D53 0.06145 0.00001 -0.00308 -0.00164 -0.00471 0.05674 D54 3.11753 0.00005 0.00409 0.00440 0.00832 3.12585 D55 -3.13934 -0.00005 0.00201 -0.00025 0.00175 -3.13759 D56 -0.00137 -0.00007 0.00253 -0.00128 0.00124 -0.00013 D57 -0.00296 -0.00006 0.00251 -0.00082 0.00171 -0.00125 D58 3.13501 -0.00008 0.00303 -0.00184 0.00120 3.13621 D59 -2.16844 0.00001 0.00042 0.00095 0.00138 -2.16705 D60 2.08592 -0.00000 0.00036 0.00084 0.00120 2.08712 D61 -0.04625 -0.00002 0.00076 0.00067 0.00143 -0.04482 D62 0.97867 0.00002 -0.00012 0.00155 0.00142 0.98009 D63 -1.05016 0.00001 -0.00017 0.00143 0.00125 -1.04892 D64 3.10086 -0.00001 0.00022 0.00127 0.00147 3.10233 D65 -3.13276 -0.00000 0.00363 0.00182 0.00545 -3.12731 D66 -0.01176 -0.00010 -0.00432 -0.00554 -0.00985 -0.02161 D67 0.01233 0.00002 0.00313 0.00282 0.00595 0.01828 D68 3.13334 -0.00007 -0.00482 -0.00454 -0.00936 3.12398 D69 -0.63458 0.00002 0.00183 0.00536 0.00719 -0.62739 D70 -2.69819 0.00017 0.00145 0.00533 0.00678 -2.69141 D71 1.52818 0.00008 0.00226 0.00619 0.00846 1.53663 D72 1.43966 -0.00003 0.00171 0.00480 0.00650 1.44616 D73 -0.62395 0.00012 0.00133 0.00476 0.00608 -0.61786 D74 -2.68076 0.00004 0.00214 0.00562 0.00776 -2.67300 D75 -2.82872 -0.00001 0.00177 0.00629 0.00806 -2.82066 D76 1.39086 0.00015 0.00139 0.00626 0.00765 1.39851 D77 -0.66596 0.00006 0.00221 0.00712 0.00933 -0.65663 D78 -1.78883 -0.00000 -0.00009 -0.00593 -0.00601 -1.79484 D79 0.36832 0.00043 0.00059 -0.00674 -0.00615 0.36217 D80 2.45981 -0.00018 0.00053 -0.00678 -0.00625 2.45356 D81 2.43080 0.00016 -0.00038 -0.00585 -0.00624 2.42457 D82 -1.69524 0.00059 0.00029 -0.00666 -0.00637 -1.70160 D83 0.39626 -0.00002 0.00023 -0.00670 -0.00648 0.38978 D84 0.36144 0.00000 -0.00057 -0.00694 -0.00751 0.35392 D85 2.51858 0.00043 0.00010 -0.00775 -0.00765 2.51094 D86 -1.67311 -0.00018 0.00004 -0.00779 -0.00775 -1.68086 D87 -0.83034 0.00006 0.00216 0.00158 0.00373 -0.82660 D88 1.35667 0.00011 0.00256 0.00113 0.00369 1.36036 D89 -2.98172 -0.00005 0.00263 0.00247 0.00509 -2.97663 D90 0.60428 -0.00005 0.00884 0.00441 0.01324 0.61752 D91 -1.49628 0.00001 0.00819 0.00410 0.01229 -1.48400 D92 2.78324 -0.00010 0.00984 0.00621 0.01607 2.79931 D93 2.60055 -0.00004 0.00883 0.00512 0.01392 2.61447 D94 0.49999 0.00002 0.00818 0.00480 0.01296 0.51295 D95 -1.50367 -0.00009 0.00983 0.00692 0.01675 -1.48692 D96 -1.50882 -0.00000 0.00795 0.00429 0.01222 -1.49660 D97 2.67380 0.00006 0.00730 0.00398 0.01127 2.68507 D98 0.67014 -0.00005 0.00896 0.00609 0.01505 0.68519 D99 -2.93573 0.00006 -0.00164 0.00103 -0.00063 -2.93636 D100 -0.79588 -0.00007 -0.00311 0.00067 -0.00244 -0.79832 D101 1.29373 0.00011 -0.00109 -0.00019 -0.00128 1.29245 D102 1.34943 -0.00006 -0.00137 0.00007 -0.00131 1.34812 D103 -2.79391 -0.00018 -0.00284 -0.00029 -0.00312 -2.79703 D104 -0.70430 -0.00001 -0.00082 -0.00115 -0.00196 -0.70626 D105 -0.79485 0.00009 -0.00248 0.00095 -0.00153 -0.79638 D106 1.34500 -0.00004 -0.00394 0.00060 -0.00334 1.34166 D107 -2.84858 0.00013 -0.00192 -0.00026 -0.00218 -2.85075 D108 2.18526 0.00012 0.00177 -0.00267 -0.00090 2.18436 D109 -1.98419 0.00015 0.00274 -0.00174 0.00102 -1.98317 D110 0.04502 0.00010 0.00234 -0.00316 -0.00085 0.04417 D111 2.80097 0.00003 -0.00270 -0.00179 -0.00450 2.79647 D112 0.66373 -0.00019 -0.00149 -0.00074 -0.00223 0.66151 D113 -1.42030 0.00005 -0.00268 -0.00104 -0.00372 -1.42403 D114 -1.42706 -0.00013 -0.00206 -0.00144 -0.00350 -1.43057 D115 2.71889 -0.00036 -0.00085 -0.00038 -0.00123 2.71766 D116 0.63485 -0.00011 -0.00204 -0.00069 -0.00273 0.63213 D117 0.72315 0.00011 -0.00196 -0.00148 -0.00344 0.71971 D118 -1.41409 -0.00011 -0.00074 -0.00042 -0.00116 -1.41525 D119 2.78506 0.00013 -0.00194 -0.00072 -0.00266 2.78240 D120 1.26354 -0.00006 -0.00220 -0.00508 -0.00729 1.25625 D121 -0.91385 -0.00004 -0.00292 -0.00572 -0.00864 -0.92249 D122 -2.91652 -0.00023 -0.00280 -0.00586 -0.00866 -2.92518 D123 1.97000 0.00003 -0.01563 -0.00669 -0.02231 1.94769 D124 -0.12525 0.00005 -0.01451 -0.00560 -0.02011 -0.14536 D125 -2.25501 0.00001 -0.01397 -0.00712 -0.02109 -2.27610 D126 -2.19965 -0.00000 -0.01445 -0.00617 -0.02061 -2.22026 D127 1.98829 0.00002 -0.01333 -0.00508 -0.01841 1.96988 D128 -0.14147 -0.00001 -0.01279 -0.00659 -0.01940 -0.16087 D129 -0.15904 -0.00009 -0.01513 -0.00825 -0.02337 -0.18241 D130 -2.25429 -0.00007 -0.01401 -0.00716 -0.02117 -2.27546 D131 1.89914 -0.00010 -0.01347 -0.00867 -0.02216 1.87698 D132 1.52575 -0.00009 -0.00629 -0.00339 -0.00969 1.51606 D133 -0.66751 -0.00000 -0.00805 -0.00418 -0.01228 -0.67979 D134 -2.62458 -0.00006 -0.00644 -0.00317 -0.00955 -2.63413 D135 0.95938 0.00012 -0.00056 -0.00422 -0.00478 0.95460 D136 3.07764 0.00024 0.00054 -0.00406 -0.00353 3.07411 D137 -1.07445 -0.00031 0.00026 -0.00456 -0.00430 -1.07875 D138 -1.18607 -0.00022 -0.00077 -0.00404 -0.00481 -1.19088 D139 0.93219 -0.00010 0.00033 -0.00389 -0.00356 0.92863 D140 3.06329 -0.00065 0.00005 -0.00438 -0.00433 3.05896 D141 3.03014 -0.00016 -0.00055 -0.00508 -0.00563 3.02450 D142 -1.13479 -0.00004 0.00055 -0.00493 -0.00438 -1.13917 D143 0.99631 -0.00059 0.00027 -0.00543 -0.00515 0.99115 D144 -2.04486 -0.00031 -0.00117 0.00532 0.00415 -2.04071 D145 -0.00228 -0.00011 -0.00165 0.00660 0.00496 0.00268 D146 2.14662 -0.00018 -0.00184 0.00649 0.00465 2.15126 D147 -2.70948 -0.00015 -0.00159 -0.00207 -0.00367 -2.71315 D148 1.46653 -0.00020 -0.00137 -0.00257 -0.00394 1.46259 D149 -0.66326 -0.00011 -0.00080 -0.00231 -0.00310 -0.66637 D150 1.44423 -0.00013 0.00053 -0.00181 -0.00129 1.44294 D151 -0.66295 -0.00018 0.00076 -0.00231 -0.00156 -0.66451 D152 -2.79274 -0.00009 0.00133 -0.00205 -0.00073 -2.79346 D153 -0.57901 -0.00012 -0.00107 -0.00101 -0.00207 -0.58108 D154 -2.68619 -0.00017 -0.00084 -0.00151 -0.00234 -2.68853 D155 1.46720 -0.00008 -0.00027 -0.00125 -0.00151 1.46570 D156 -1.38359 -0.00001 -0.00614 -0.00316 -0.00930 -1.39289 D157 0.64965 0.00000 -0.00763 -0.00278 -0.01043 0.63922 D158 2.77543 0.00003 -0.00658 -0.00340 -0.01000 2.76544 D159 -3.06445 -0.00006 -0.00109 0.00080 -0.00030 -3.06475 D160 0.38364 0.00007 0.00085 0.00326 0.00411 0.38775 D161 -0.89887 0.00007 -0.00214 0.00001 -0.00213 -0.90100 D162 2.54923 0.00021 -0.00020 0.00248 0.00228 2.55150 D163 1.13371 -0.00008 -0.00101 0.00041 -0.00059 1.13312 D164 -1.70138 0.00006 0.00093 0.00288 0.00381 -1.69756 D165 1.66115 0.00011 0.00246 -0.00320 -0.00074 1.66041 D166 -0.40130 0.00013 0.00235 -0.00365 -0.00131 -0.40261 D167 -2.57074 0.00020 0.00233 -0.00337 -0.00104 -2.57178 D168 -3.11227 -0.00000 -0.00691 -0.00414 -0.01106 -3.12333 D169 0.11762 -0.00003 -0.01407 -0.01034 -0.02440 0.09322 D170 -1.01072 -0.00008 -0.00695 -0.00585 -0.01277 -1.02349 D171 2.21917 -0.00011 -0.01411 -0.01205 -0.02612 2.19305 D172 1.09092 -0.00003 -0.00694 -0.00514 -0.01213 1.07878 D173 -1.96237 -0.00006 -0.01411 -0.01134 -0.02548 -1.98786 D174 1.71487 -0.00014 0.01473 0.00375 0.01848 1.73334 D175 -0.31615 -0.00006 0.01288 0.00579 0.01869 -0.29747 D176 -2.52109 -0.00011 0.01364 0.00403 0.01768 -2.50341 D177 2.69892 0.00064 0.00119 -0.00050 0.00069 2.69961 D178 0.64787 0.00053 0.00168 -0.00039 0.00129 0.64916 D179 -1.50797 0.00140 0.00170 0.00067 0.00237 -1.50560 D180 -2.14827 -0.00007 0.00400 0.00966 0.01366 -2.13460 D181 -0.08591 -0.00012 0.00428 0.00939 0.01366 -0.07225 D182 2.05351 -0.00034 0.00316 0.00952 0.01269 2.06619 D183 2.73224 0.00005 -0.00046 0.00113 0.00067 2.73291 D184 0.49919 0.00003 -0.00017 0.00091 0.00074 0.49992 D185 -1.70888 -0.00001 -0.00036 0.00096 0.00060 -1.70828 D186 -1.53526 -0.00010 -0.00174 -0.00309 -0.00483 -1.54009 D187 0.68940 -0.00006 -0.00199 -0.00273 -0.00472 0.68468 D188 2.90162 -0.00003 -0.00143 -0.00263 -0.00406 2.89755 D189 1.28410 -0.00008 -0.00779 0.00104 -0.00674 1.27737 D190 -0.96712 0.00076 -0.00750 0.00329 -0.00424 -0.97136 D191 -2.81775 -0.00076 -0.00786 0.00166 -0.00619 -2.82395 D192 -0.16724 -0.00006 -0.00183 -0.00534 -0.00717 -0.17441 D193 -2.44034 -0.00049 -0.00209 -0.00651 -0.00861 -2.44894 D194 1.98129 0.00025 -0.00207 -0.00602 -0.00809 1.97320 D195 -3.03493 -0.00004 -0.00944 -0.00792 -0.01736 -3.05229 D196 -1.16584 -0.00007 -0.00942 -0.00814 -0.01756 -1.18341 D197 1.04769 -0.00007 -0.00926 -0.00803 -0.01729 1.03039 D198 1.72942 -0.00004 -0.00275 0.00274 -0.00001 1.72941 D199 -0.55848 0.00032 -0.00278 0.00480 0.00202 -0.55647 D200 -2.75252 0.00054 -0.00254 0.00418 0.00164 -2.75088 D201 2.81385 -0.00009 -0.00419 -0.00073 -0.00491 2.80894 D202 0.55485 -0.00055 -0.00398 -0.00166 -0.00564 0.54921 D203 -1.68115 -0.00003 -0.00486 -0.00106 -0.00592 -1.68707 D204 -2.65268 0.00010 -0.00063 0.00336 0.00272 -2.64996 D205 -0.44816 -0.00003 -0.00145 0.00404 0.00260 -0.44557 D206 1.72571 -0.00025 -0.00280 0.00475 0.00194 1.72764 D207 -2.96145 -0.00064 -0.00132 -0.01005 -0.01137 -2.97282 D208 -0.77214 -0.00041 -0.00176 -0.00988 -0.01164 -0.78378 D209 1.51185 -0.00094 -0.00070 -0.00953 -0.01022 1.50163 Item Value Threshold Converged? Maximum Force 0.001765 0.002500 YES RMS Force 0.000257 0.001667 YES Maximum Displacement 0.157824 0.010000 NO RMS Displacement 0.038222 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.217893 -4.523011 -3.807300 2 1 0 -1.809167 -0.588460 1.278394 3 1 0 7.436987 0.289670 3.446462 4 1 0 5.185743 0.554777 2.568595 5 1 0 6.128584 -1.508145 -0.960843 6 1 0 9.147109 -0.233365 1.603130 7 1 0 8.631168 -1.741374 2.333922 8 1 0 -5.743167 1.452622 0.798608 9 1 0 2.861761 0.832866 2.592245 10 1 0 -4.100789 -0.224908 1.334359 11 1 0 3.430882 -1.446344 2.066598 12 1 0 -4.787101 1.900633 -1.803601 13 1 0 1.896455 1.113054 -0.293051 14 1 0 -4.391693 -1.376935 -1.488450 15 1 0 4.093394 -0.832776 -0.644682 16 1 0 -4.230934 3.446140 0.037545 17 1 0 -3.170534 2.233927 0.801917 18 1 0 3.359673 3.215070 1.321870 19 1 0 1.604861 2.995621 1.560013 20 1 0 1.764375 -4.579823 -1.816942 21 1 0 1.743662 -3.401241 -0.539699 22 1 0 10.507880 -2.757562 -0.858633 23 1 0 10.278114 -1.967637 0.670065 24 1 0 -7.254901 0.242195 -0.309571 25 1 0 0.408296 0.730285 1.420231 26 1 0 1.249859 -1.577827 0.796496 27 6 0 -1.832741 -4.009755 -2.928751 28 6 0 -1.674753 -1.336035 0.511116 29 6 0 -0.836228 -2.829428 -0.765453 30 6 0 -2.103685 -2.569803 -1.283082 31 6 0 -0.037754 -3.742626 -1.492771 32 6 0 7.187075 -0.147852 2.484434 33 6 0 5.940747 0.002752 2.021938 34 6 0 6.460722 -1.154353 0.009311 35 6 0 7.742710 -1.359587 0.383401 36 6 0 8.598269 -2.074818 -0.595850 37 6 0 8.267016 -0.889321 1.730576 38 6 0 -5.435603 0.821569 -0.047430 39 6 0 2.328807 0.440817 1.711791 40 6 0 -4.706371 -0.454738 0.451186 41 6 0 3.032983 -0.850005 1.234781 42 6 0 -4.338022 1.497735 -0.891479 43 6 0 2.587103 1.377775 0.520299 44 6 0 -3.816739 -0.823797 -0.740608 45 6 0 4.173781 -0.318089 0.317833 46 6 0 -3.573823 2.593039 -0.150280 47 6 0 2.436653 2.848406 0.866318 48 7 0 -2.663908 -3.124435 -2.360252 49 7 0 -0.584099 -4.338669 -2.573409 50 7 0 -0.595460 -2.053051 0.358976 51 7 0 -2.649846 -1.601439 -0.441476 52 7 0 5.520080 -0.519213 0.790264 53 7 0 1.233984 -4.041113 -1.145983 54 7 0 9.899307 -2.284633 -0.207403 55 8 0 -7.276285 -3.006972 1.822094 56 8 0 -6.084978 -1.222413 3.151337 57 8 0 -1.022213 1.434246 -2.248744 58 8 0 1.358184 5.539863 -1.646463 59 8 0 8.197254 -2.470955 -1.690825 60 8 0 -7.853414 -0.506487 1.348256 61 8 0 -0.714513 1.743479 0.349373 62 8 0 0.209276 5.038188 0.665440 63 8 0 -3.407443 0.451614 -1.266349 64 8 0 3.932330 1.090819 0.147630 65 8 0 -6.518905 0.526652 -0.890995 66 8 0 0.977290 0.245780 2.051856 67 8 0 2.163497 -1.616762 0.425946 68 8 0 -5.541604 -1.580153 0.749349 69 8 0 -2.498162 3.096810 -0.965806 70 8 0 2.224056 3.652232 -0.327249 71 8 0 -0.070525 3.526672 -1.459790 72 15 0 -6.798008 -1.481377 1.735218 73 15 0 -1.062311 2.365730 -0.956636 74 15 0 0.887617 4.494165 -0.526956 75 1 0 -8.015351 -3.181299 1.214817 76 1 0 -6.715847 -0.923037 3.828149 77 1 0 -1.796173 0.829864 -2.222821 78 1 0 0.983248 6.414895 -1.451369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0826545 0.0296393 0.0248910 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7619.4244008724 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65115451 A.U. after 12 cycles Convg = 0.2028D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001354378 RMS 0.000160080 Step number 82 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.22244 0.00141 0.00264 0.00338 0.00462 Eigenvalues --- 0.00568 0.00647 0.00718 0.00893 0.00987 Eigenvalues --- 0.01095 0.01272 0.01396 0.01550 0.01560 Eigenvalues --- 0.01826 0.01904 0.01983 0.02062 0.02109 Eigenvalues --- 0.02229 0.02250 0.02264 0.02334 0.02363 Eigenvalues --- 0.02404 0.02505 0.02587 0.02604 0.02635 Eigenvalues --- 0.02720 0.02886 0.02917 0.03166 0.03222 Eigenvalues --- 0.03303 0.03529 0.03549 0.03593 0.03746 Eigenvalues --- 0.03893 0.04056 0.04192 0.04367 0.04532 Eigenvalues --- 0.04831 0.04900 0.05002 0.05051 0.05178 Eigenvalues --- 0.05198 0.05298 0.05350 0.05474 0.05502 Eigenvalues --- 0.05635 0.05756 0.05804 0.05829 0.05974 Eigenvalues --- 0.06039 0.06124 0.06165 0.06395 0.06597 Eigenvalues --- 0.06859 0.07119 0.07126 0.07287 0.07661 Eigenvalues --- 0.08026 0.08462 0.08578 0.08759 0.08812 Eigenvalues --- 0.10000 0.10356 0.11096 0.11144 0.11819 Eigenvalues --- 0.12021 0.12107 0.12946 0.13775 0.14212 Eigenvalues --- 0.14368 0.14543 0.14663 0.15197 0.15343 Eigenvalues --- 0.15447 0.15521 0.15734 0.15876 0.15945 Eigenvalues --- 0.15982 0.15984 0.16002 0.16014 0.16027 Eigenvalues --- 0.16055 0.16078 0.16156 0.16476 0.16507 Eigenvalues --- 0.16822 0.17252 0.17381 0.17925 0.18562 Eigenvalues --- 0.19008 0.19483 0.19965 0.20221 0.20518 Eigenvalues --- 0.20723 0.21002 0.21213 0.21541 0.21840 Eigenvalues --- 0.22285 0.22333 0.22702 0.23184 0.23439 Eigenvalues --- 0.23479 0.23663 0.23950 0.24602 0.24892 Eigenvalues --- 0.24958 0.25084 0.25154 0.25236 0.25408 Eigenvalues --- 0.25673 0.25811 0.26377 0.26913 0.27195 Eigenvalues --- 0.27689 0.28003 0.28274 0.28923 0.29584 Eigenvalues --- 0.30046 0.33220 0.33823 0.33931 0.34055 Eigenvalues --- 0.34107 0.34157 0.34247 0.34290 0.34313 Eigenvalues --- 0.34347 0.34370 0.34403 0.34490 0.34544 Eigenvalues --- 0.34613 0.34741 0.36294 0.36818 0.37197 Eigenvalues --- 0.38585 0.38978 0.39578 0.39892 0.40315 Eigenvalues --- 0.40853 0.41663 0.42760 0.43038 0.43778 Eigenvalues --- 0.44302 0.44482 0.45866 0.48286 0.48535 Eigenvalues --- 0.48581 0.49084 0.49562 0.50468 0.50799 Eigenvalues --- 0.50910 0.51123 0.51375 0.51775 0.52709 Eigenvalues --- 0.52971 0.53281 0.53459 0.55354 0.55513 Eigenvalues --- 0.56053 0.56583 0.56973 0.57578 0.58680 Eigenvalues --- 0.60805 0.60906 0.61171 0.61612 0.62250 Eigenvalues --- 0.63933 0.66530 0.71169 0.74145 0.76363 Eigenvalues --- 0.76788 0.77269 0.79344 0.85077 0.90035 Eigenvalues --- 0.93531 0.94368 0.95707 0.96103 0.99198 Eigenvalues --- 0.99461 1.00130 1.00725 1.01365 1.02553 Eigenvalues --- 2.04865 4.96552 18.912211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.222442 Eigenvector: 1 R1 -0.00737 R2 -0.00226 R3 -0.01071 R4 -0.01229 R5 -0.00326 R6 0.00239 R7 -0.00025 R8 0.00427 R9 -0.01462 R10 0.00321 R11 0.00353 R12 -0.00357 R13 0.00539 R14 0.00389 R15 -0.00090 R16 -0.00002 R17 -0.00064 R18 -0.00115 R19 0.00038 R20 -0.00666 R21 -0.01148 R22 -0.01007 R23 -0.01059 R24 -0.00171 R25 -0.00829 R26 -0.01857 R27 -0.00013 R28 0.00227 R29 0.00288 R30 0.00286 R31 -0.00020 R32 -0.00753 R33 -0.00469 R34 0.00301 R35 -0.01367 R36 -0.00017 R37 0.00047 R38 0.00417 R39 0.00064 R40 -0.00667 R41 -0.00273 R42 -0.01086 R43 -0.00602 R44 0.00355 R45 -0.01197 R46 0.00481 R47 0.01374 R48 -0.00640 R49 -0.00247 R50 -0.02363 R51 0.00585 R52 -0.04837 R53 0.02085 R54 -0.00337 R55 0.00024 R56 0.01487 R57 -0.02706 R58 -0.00400 R59 -0.03175 R60 -0.01208 R61 0.00884 R62 -0.01661 R63 -0.01522 R64 0.00234 R65 -0.01346 R66 0.02205 R67 -0.00193 R68 -0.00593 R69 -0.01049 R70 -0.00912 R71 0.01601 R72 -0.00602 R73 -0.00378 R74 -0.00613 R75 -0.00266 R76 -0.00984 R77 -0.00326 R78 0.01358 R79 -0.00224 R80 -0.00693 R81 0.00807 R82 0.04006 A1 0.00035 A2 -0.00082 A3 -0.00023 A4 -0.00689 A5 0.01207 A6 -0.00663 A7 0.00583 A8 0.00371 A9 -0.01208 A10 -0.00794 A11 -0.00317 A12 0.01123 A13 0.00118 A14 -0.01033 A15 0.00924 A16 -0.00096 A17 0.00365 A18 -0.00273 A19 -0.00004 A20 0.00698 A21 -0.00714 A22 0.01912 A23 -0.01747 A24 -0.00176 A25 0.00817 A26 -0.00476 A27 -0.00345 A28 0.00760 A29 -0.00441 A30 -0.00318 A31 0.00317 A32 -0.00048 A33 -0.00447 A34 0.00008 A35 -0.00237 A36 0.00396 A37 -0.00405 A38 -0.01135 A39 0.00568 A40 -0.00261 A41 0.02719 A42 -0.01629 A43 0.01391 A44 0.02178 A45 -0.05249 A46 -0.01757 A47 0.00894 A48 0.03005 A49 0.02912 A50 0.01844 A51 0.00297 A52 -0.01925 A53 -0.03049 A54 -0.00040 A55 -0.00140 A56 -0.01256 A57 0.00879 A58 -0.01909 A59 0.02922 A60 -0.00697 A61 0.00144 A62 0.01820 A63 -0.01282 A64 0.00002 A65 -0.00070 A66 -0.00780 A67 -0.02803 A68 -0.01228 A69 0.00384 A70 0.00555 A71 0.00794 A72 0.02367 A73 -0.01461 A74 -0.00622 A75 0.03136 A76 0.05151 A77 0.00056 A78 -0.06219 A79 -0.02322 A80 -0.02047 A81 0.01523 A82 0.00341 A83 0.01963 A84 0.00637 A85 -0.00171 A86 0.01556 A87 0.04387 A88 -0.00946 A89 -0.01676 A90 -0.02861 A91 0.00279 A92 0.01328 A93 -0.05231 A94 -0.05139 A95 0.01937 A96 0.06822 A97 0.00299 A98 -0.00330 A99 -0.00054 A100 0.00727 A101 -0.02253 A102 0.01092 A103 0.01225 A104 0.02090 A105 -0.03134 A106 -0.00793 A107 0.00230 A108 -0.02138 A109 -0.00103 A110 -0.00262 A111 0.00145 A112 0.00500 A113 0.00524 A114 0.00766 A115 -0.00925 A116 0.00202 A117 -0.03291 A118 0.01243 A119 -0.02553 A120 0.07267 A121 0.00179 A122 -0.06693 A123 0.07768 A124 0.02539 A125 0.02188 A126 -0.00692 A127 -0.01998 A128 -0.01459 A129 0.00549 A130 0.01546 A131 -0.02499 A132 0.03059 A133 0.01778 A134 -0.02307 A135 0.03667 A136 -0.03280 A137 0.00426 A138 -0.06068 A139 -0.03184 A140 0.00926 A141 -0.04116 A142 0.12376 D1 0.02404 D2 -0.03259 D3 -0.02742 D4 0.02902 D5 0.02087 D6 -0.04383 D7 -0.04411 D8 -0.02970 D9 0.01918 D10 0.03359 D11 0.01332 D12 -0.00105 D13 -0.02705 D14 -0.04142 D15 -0.01807 D16 -0.03658 D17 0.03257 D18 0.01405 D19 0.05257 D20 0.00412 D21 0.00998 D22 0.02741 D23 0.01429 D24 -0.00605 D25 -0.00006 D26 -0.02039 D27 -0.00039 D28 0.01739 D29 0.05506 D30 -0.00034 D31 0.03633 D32 -0.01906 D33 0.00124 D34 -0.01198 D35 0.00815 D36 -0.00508 D37 0.01022 D38 0.01381 D39 0.01354 D40 0.00331 D41 0.00689 D42 0.00662 D43 -0.01043 D44 -0.03735 D45 0.00199 D46 -0.02493 D47 0.02023 D48 0.02959 D49 -0.00458 D50 0.00479 D51 -0.02592 D52 0.00329 D53 -0.00182 D54 0.02739 D55 0.00045 D56 0.00374 D57 -0.00898 D58 -0.00569 D59 -0.00551 D60 -0.00521 D61 -0.00642 D62 0.00442 D63 0.00472 D64 0.00351 D65 0.03291 D66 -0.03959 D67 0.02973 D68 -0.04277 D69 0.01704 D70 -0.00720 D71 0.02185 D72 0.00065 D73 -0.02359 D74 0.00546 D75 -0.00816 D76 -0.03240 D77 -0.00335 D78 0.00025 D79 0.02508 D80 0.01491 D81 0.01152 D82 0.03635 D83 0.02618 D84 -0.01122 D85 0.01361 D86 0.00344 D87 -0.04701 D88 -0.02682 D89 -0.02526 D90 0.01478 D91 0.04247 D92 0.04781 D93 0.03617 D94 0.06386 D95 0.06920 D96 0.06584 D97 0.09353 D98 0.09887 D99 -0.05191 D100 -0.08433 D101 -0.04763 D102 -0.06743 D103 -0.09985 D104 -0.06315 D105 -0.08257 D106 -0.11499 D107 -0.07829 D108 -0.19751 D109 -0.21120 D110 -0.20619 D111 -0.04288 D112 -0.06127 D113 -0.01288 D114 -0.01115 D115 -0.02954 D116 0.01885 D117 -0.05706 D118 -0.07545 D119 -0.02706 D120 -0.02526 D121 -0.04394 D122 -0.00160 D123 -0.05845 D124 -0.01669 D125 -0.04224 D126 -0.07810 D127 -0.03633 D128 -0.06189 D129 -0.05701 D130 -0.01524 D131 -0.04080 D132 0.06165 D133 0.03513 D134 0.04696 D135 0.09022 D136 0.09245 D137 0.04429 D138 0.07435 D139 0.07658 D140 0.02843 D141 0.08059 D142 0.08282 D143 0.03467 D144 -0.00622 D145 -0.01131 D146 -0.01617 D147 0.11260 D148 0.13332 D149 0.09758 D150 0.15396 D151 0.17469 D152 0.13895 D153 0.12486 D154 0.14559 D155 0.10984 D156 0.03911 D157 0.01257 D158 0.03614 D159 -0.10463 D160 -0.08575 D161 -0.09255 D162 -0.07367 D163 -0.10422 D164 -0.08534 D165 -0.00996 D166 -0.00810 D167 -0.03646 D168 0.08516 D169 0.05542 D170 0.04206 D171 0.01232 D172 0.07528 D173 0.04553 D174 0.02312 D175 0.03192 D176 0.01093 D177 -0.09315 D178 -0.10659 D179 -0.06416 D180 -0.09675 D181 -0.11263 D182 -0.11860 D183 0.00870 D184 0.01505 D185 0.01464 D186 -0.01423 D187 -0.01567 D188 -0.00086 D189 0.00927 D190 0.03337 D191 0.05471 D192 -0.11473 D193 -0.07901 D194 -0.18658 D195 0.09398 D196 0.11310 D197 0.10835 D198 0.05174 D199 0.07735 D200 0.06857 D201 0.17899 D202 0.21928 D203 0.15770 D204 0.08723 D205 0.08892 D206 0.05774 D207 -0.05752 D208 -0.09445 D209 -0.01183 Cosine: 0.320 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.96266 0.30298 -0.24671 -0.05812 0.00476 DIIS coeff's: -0.00563 0.06073 -0.00044 0.00111 -0.02135 Cosine: 0.528 > 0.500 Length: 1.489 GDIIS step was calculated using 10 of the last 82 vectors. Iteration 1 RMS(Cart)= 0.01979085 RMS(Int)= 0.00004575 Iteration 2 RMS(Cart)= 0.00010482 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001770 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05592 0.00001 -0.00012 -0.00001 -0.00013 2.05578 R2 2.04025 0.00005 -0.00008 0.00006 -0.00002 2.04023 R3 2.05223 0.00005 -0.00019 0.00002 -0.00016 2.05207 R4 2.04719 0.00001 -0.00022 -0.00006 -0.00028 2.04691 R5 2.04988 -0.00005 -0.00006 -0.00018 -0.00023 2.04965 R6 2.08820 0.00005 0.00002 0.00007 0.00009 2.08828 R7 2.08952 -0.00005 0.00001 -0.00010 -0.00009 2.08943 R8 2.07750 0.00004 -0.00016 -0.00000 -0.00016 2.07734 R9 2.08122 -0.00000 0.00000 -0.00009 -0.00009 2.08114 R10 2.06970 -0.00002 0.00013 -0.00008 0.00006 2.06976 R11 2.07514 0.00009 -0.00037 0.00024 -0.00013 2.07501 R12 2.06661 0.00004 -0.00018 0.00012 -0.00007 2.06654 R13 2.07750 -0.00013 0.00003 -0.00034 -0.00031 2.07720 R14 2.06647 -0.00004 0.00010 -0.00013 -0.00003 2.06643 R15 2.06819 -0.00004 0.00012 -0.00021 -0.00009 2.06811 R16 2.06565 -0.00000 -0.00008 -0.00002 -0.00010 2.06555 R17 2.06861 0.00006 0.00004 0.00014 0.00018 2.06879 R18 2.06486 -0.00003 0.00001 -0.00004 -0.00003 2.06482 R19 2.06557 0.00003 -0.00004 0.00001 -0.00003 2.06554 R20 1.91013 0.00011 -0.00011 0.00007 -0.00004 1.91008 R21 1.92417 0.00016 -0.00009 0.00006 -0.00003 1.92415 R22 1.90677 0.00003 -0.00009 0.00001 -0.00008 1.90669 R23 1.90284 0.00007 -0.00010 0.00006 -0.00003 1.90281 R24 1.85218 -0.00002 -0.00017 -0.00007 -0.00024 1.85194 R25 1.84909 -0.00006 0.00009 -0.00020 -0.00011 1.84898 R26 1.86458 0.00007 0.00017 0.00015 0.00032 1.86489 R27 2.53380 0.00005 0.00002 0.00009 0.00011 2.53391 R28 2.53079 0.00006 -0.00009 0.00011 0.00002 2.53081 R29 2.46545 -0.00015 -0.00010 -0.00012 -0.00021 2.46523 R30 2.62439 0.00009 0.00033 -0.00000 0.00033 2.62472 R31 2.63330 0.00001 -0.00007 -0.00008 -0.00015 2.63315 R32 2.67280 -0.00017 0.00000 -0.00034 -0.00033 2.67246 R33 2.62194 -0.00015 0.00028 -0.00032 -0.00005 2.62189 R34 2.52246 -0.00002 -0.00013 0.00002 -0.00010 2.52235 R35 2.63501 0.00014 0.00007 0.00022 0.00029 2.63531 R36 2.55046 0.00006 0.00000 0.00010 0.00011 2.55056 R37 2.55405 0.00025 0.00000 0.00025 0.00025 2.55430 R38 2.52822 0.00004 0.00002 0.00007 0.00009 2.52832 R39 2.85615 -0.00002 -0.00008 -0.00018 -0.00026 2.85588 R40 2.64995 -0.00003 0.00031 -0.00025 0.00007 2.65002 R41 2.55327 0.00006 -0.00001 0.00013 0.00011 2.55338 R42 2.60350 -0.00018 0.00003 -0.00044 -0.00041 2.60310 R43 2.80449 0.00011 0.00030 0.00005 0.00034 2.80483 R44 2.87271 -0.00007 0.00008 -0.00012 -0.00004 2.87267 R45 2.59630 -0.00004 -0.00037 -0.00006 -0.00044 2.59587 R46 2.32729 0.00001 0.00004 0.00004 0.00008 2.32737 R47 2.93325 0.00001 -0.00019 0.00014 -0.00005 2.93320 R48 2.91184 -0.00020 0.00035 -0.00092 -0.00057 2.91127 R49 2.65379 0.00007 0.00017 0.00024 0.00041 2.65420 R50 2.92122 0.00003 -0.00030 -0.00078 -0.00108 2.92013 R51 2.90567 0.00016 0.00004 0.00030 0.00035 2.90602 R52 2.65927 0.00006 0.00018 0.00005 0.00022 2.65949 R53 2.89568 -0.00011 0.00017 0.00007 0.00023 2.89591 R54 2.70771 -0.00050 -0.00013 -0.00053 -0.00066 2.70705 R55 2.94285 0.00007 -0.00018 0.00003 -0.00016 2.94269 R56 2.67123 0.00011 0.00015 0.00044 0.00059 2.67182 R57 2.88644 0.00025 -0.00015 0.00055 0.00040 2.88684 R58 2.73904 0.00008 0.00008 0.00023 0.00032 2.73936 R59 2.86910 -0.00002 -0.00008 -0.00046 -0.00054 2.86856 R60 2.69302 0.00001 0.00008 0.00016 0.00025 2.69327 R61 2.70953 -0.00016 -0.00001 0.00009 0.00008 2.70961 R62 2.71924 0.00032 -0.00037 0.00025 -0.00013 2.71911 R63 2.72289 -0.00005 0.00071 -0.00001 0.00070 2.72359 R64 2.72035 -0.00006 -0.00089 -0.00013 -0.00102 2.71932 R65 2.72272 -0.00027 -0.00003 -0.00043 -0.00045 2.72227 R66 2.74884 0.00027 0.00019 0.00042 0.00061 2.74946 R67 3.02577 0.00015 0.00010 0.00007 0.00016 3.02593 R68 1.83741 -0.00004 -0.00011 -0.00013 -0.00024 1.83717 R69 3.03586 -0.00001 -0.00012 -0.00025 -0.00037 3.03549 R70 1.83770 -0.00007 -0.00001 -0.00014 -0.00016 1.83754 R71 3.01103 -0.00050 0.00012 -0.00019 -0.00007 3.01095 R72 1.85633 0.00060 0.00087 0.00014 0.00101 1.85734 R73 3.02841 -0.00056 -0.00016 -0.00039 -0.00054 3.02786 R74 1.83636 -0.00015 0.00015 -0.00020 -0.00005 1.83631 R75 2.81184 -0.00026 -0.00012 -0.00020 -0.00032 2.81152 R76 2.81171 0.00017 0.00005 0.00008 0.00013 2.81184 R77 2.78881 -0.00012 0.00000 -0.00013 -0.00013 2.78868 R78 3.02371 0.00067 0.00035 0.00041 0.00075 3.02446 R79 3.04488 0.00047 0.00033 0.00007 0.00040 3.04528 R80 3.00865 -0.00047 0.00007 -0.00042 -0.00035 3.00830 R81 3.03805 -0.00109 -0.00049 -0.00117 -0.00166 3.03639 R82 3.11905 0.00097 0.00042 0.00123 0.00165 3.12071 A1 2.02020 -0.00002 0.00002 -0.00007 -0.00005 2.02015 A2 2.01359 -0.00002 0.00007 -0.00011 -0.00004 2.01356 A3 2.24929 0.00005 -0.00009 0.00018 0.00009 2.24938 A4 2.17294 -0.00004 0.00015 -0.00036 -0.00021 2.17273 A5 2.13221 0.00003 -0.00018 0.00044 0.00026 2.13247 A6 1.97776 0.00002 0.00005 -0.00005 0.00000 1.97777 A7 2.02947 0.00015 0.00002 0.00060 0.00061 2.03008 A8 1.93331 0.00005 -0.00002 -0.00007 -0.00010 1.93321 A9 2.31864 -0.00020 0.00012 -0.00051 -0.00040 2.31823 A10 2.21942 -0.00006 -0.00000 -0.00035 -0.00035 2.21907 A11 1.83532 -0.00006 0.00011 0.00006 0.00017 1.83549 A12 2.22841 0.00012 -0.00011 0.00029 0.00018 2.22859 A13 2.05821 -0.00006 -0.00002 -0.00026 -0.00028 2.05793 A14 2.14343 -0.00011 0.00029 -0.00016 0.00013 2.14356 A15 2.08153 0.00017 -0.00027 0.00042 0.00015 2.08167 A16 2.06605 0.00004 -0.00042 0.00007 -0.00036 2.06570 A17 2.06583 -0.00004 0.00017 -0.00011 0.00005 2.06588 A18 2.15128 0.00000 0.00026 0.00004 0.00030 2.15159 A19 2.13195 0.00005 0.00039 0.00001 0.00038 2.13233 A20 2.00845 -0.00001 -0.00022 0.00009 -0.00014 2.00831 A21 2.14265 -0.00005 -0.00017 -0.00011 -0.00026 2.14239 A22 2.08128 -0.00003 0.00027 -0.00023 0.00003 2.08131 A23 2.03563 0.00003 -0.00031 0.00021 -0.00011 2.03551 A24 2.16627 0.00001 0.00004 0.00002 0.00008 2.16635 A25 2.02362 -0.00000 0.00003 0.00008 0.00011 2.02373 A26 2.12424 -0.00001 0.00010 -0.00008 0.00002 2.12426 A27 2.13531 0.00001 -0.00013 -0.00000 -0.00014 2.13517 A28 2.01857 -0.00008 0.00002 -0.00017 -0.00015 2.01842 A29 2.15792 0.00002 -0.00008 0.00003 -0.00005 2.15787 A30 2.10669 0.00006 0.00005 0.00015 0.00020 2.10689 A31 1.83181 -0.00002 0.00019 -0.00019 0.00001 1.83182 A32 1.91282 -0.00004 0.00008 -0.00031 -0.00023 1.91259 A33 1.93491 0.00003 -0.00024 0.00017 -0.00007 1.93484 A34 1.91898 0.00003 0.00034 0.00011 0.00046 1.91943 A35 1.93774 0.00000 -0.00017 0.00022 0.00006 1.93780 A36 1.92553 -0.00000 -0.00018 -0.00002 -0.00021 1.92532 A37 1.93501 -0.00006 0.00056 -0.00014 0.00042 1.93543 A38 1.94866 -0.00004 -0.00044 -0.00016 -0.00059 1.94807 A39 1.94659 0.00002 -0.00015 -0.00034 -0.00049 1.94610 A40 1.77433 0.00011 -0.00011 0.00041 0.00029 1.77463 A41 1.96350 -0.00007 -0.00003 -0.00015 -0.00018 1.96333 A42 1.88872 0.00005 0.00014 0.00045 0.00059 1.88931 A43 1.90022 -0.00000 -0.00007 0.00060 0.00055 1.90077 A44 1.89787 -0.00003 -0.00001 0.00075 0.00074 1.89861 A45 1.89748 0.00003 0.00036 -0.00050 -0.00014 1.89734 A46 1.76521 -0.00002 -0.00013 -0.00077 -0.00093 1.76428 A47 1.97832 -0.00000 0.00039 0.00049 0.00089 1.97920 A48 2.01867 0.00002 -0.00057 -0.00048 -0.00103 2.01764 A49 1.92437 -0.00009 0.00025 -0.00046 -0.00021 1.92416 A50 1.93553 -0.00002 -0.00002 -0.00005 -0.00007 1.93546 A51 1.89582 0.00003 0.00027 -0.00004 0.00022 1.89604 A52 1.79359 0.00002 -0.00011 0.00048 0.00035 1.79394 A53 2.02508 0.00002 -0.00007 0.00033 0.00027 2.02534 A54 1.88715 0.00005 -0.00036 -0.00024 -0.00059 1.88656 A55 1.96577 -0.00002 0.00052 0.00011 0.00064 1.96641 A56 1.94558 0.00000 0.00051 -0.00032 0.00021 1.94579 A57 1.94094 -0.00006 -0.00022 0.00031 0.00009 1.94103 A58 1.80305 -0.00002 -0.00051 0.00023 -0.00033 1.80273 A59 1.92764 0.00002 0.00012 -0.00082 -0.00070 1.92694 A60 1.87440 0.00008 -0.00047 0.00050 0.00002 1.87442 A61 1.90290 0.00001 0.00038 0.00075 0.00114 1.90404 A62 1.92410 0.00005 0.00056 -0.00047 0.00009 1.92419 A63 1.89002 0.00008 -0.00040 0.00019 -0.00022 1.88981 A64 1.98804 -0.00005 -0.00063 -0.00050 -0.00112 1.98692 A65 1.85696 0.00001 -0.00004 0.00010 0.00004 1.85701 A66 1.89847 -0.00011 0.00010 -0.00002 0.00008 1.89855 A67 1.89762 0.00004 -0.00072 0.00011 -0.00061 1.89701 A68 1.91729 0.00002 -0.00028 -0.00075 -0.00104 1.91625 A69 1.92950 -0.00001 0.00013 -0.00031 -0.00017 1.92933 A70 1.97903 0.00001 0.00028 -0.00048 -0.00019 1.97885 A71 1.81163 0.00002 -0.00004 0.00095 0.00089 1.81252 A72 1.92643 -0.00007 0.00063 0.00056 0.00120 1.92763 A73 1.92674 0.00004 -0.00006 -0.00015 -0.00021 1.92652 A74 1.87154 0.00016 0.00005 0.00017 0.00022 1.87176 A75 1.92626 -0.00005 -0.00040 -0.00024 -0.00063 1.92563 A76 2.02735 -0.00021 -0.00032 -0.00067 -0.00099 2.02636 A77 1.80887 -0.00001 0.00032 0.00043 0.00073 1.80960 A78 1.90229 0.00007 0.00040 0.00046 0.00088 1.90317 A79 1.87905 -0.00005 0.00019 -0.00017 0.00002 1.87907 A80 1.86642 0.00007 -0.00049 0.00006 -0.00043 1.86599 A81 1.92193 0.00000 0.00054 0.00024 0.00079 1.92272 A82 2.03055 0.00002 -0.00052 -0.00000 -0.00049 2.03006 A83 1.85568 0.00006 0.00038 -0.00010 0.00023 1.85591 A84 1.90932 -0.00010 -0.00003 -0.00001 -0.00002 1.90930 A85 1.90502 0.00009 -0.00008 -0.00041 -0.00048 1.90454 A86 1.92012 -0.00019 0.00066 -0.00090 -0.00024 1.91988 A87 1.84749 -0.00032 -0.00059 -0.00000 -0.00060 1.84689 A88 1.95108 -0.00028 -0.00037 0.00007 -0.00030 1.95078 A89 1.90923 -0.00010 -0.00015 0.00024 0.00009 1.90933 A90 1.92792 0.00079 0.00051 0.00098 0.00149 1.92941 A91 1.91032 -0.00003 -0.00004 0.00016 0.00012 1.91044 A92 1.91383 0.00001 0.00051 0.00115 0.00167 1.91550 A93 1.85471 0.00004 0.00017 0.00042 0.00059 1.85530 A94 1.92890 0.00014 -0.00026 -0.00020 -0.00046 1.92845 A95 1.91251 0.00003 0.00014 -0.00044 -0.00030 1.91221 A96 1.94201 -0.00019 -0.00050 -0.00106 -0.00156 1.94045 A97 1.93514 -0.00004 0.00009 -0.00004 0.00004 1.93518 A98 2.07305 -0.00004 0.00006 -0.00010 -0.00004 2.07302 A99 1.83224 0.00006 -0.00002 0.00020 0.00019 1.83243 A100 1.84596 -0.00006 -0.00012 -0.00015 -0.00028 1.84569 A101 2.22795 -0.00012 -0.00002 0.00044 0.00042 2.22837 A102 2.17669 0.00018 -0.00024 -0.00047 -0.00071 2.17598 A103 2.05405 0.00005 -0.00004 0.00013 0.00004 2.05409 A104 2.11334 0.00000 0.00082 -0.00022 0.00051 2.11385 A105 2.11347 -0.00005 -0.00047 0.00028 -0.00030 2.11317 A106 2.05727 0.00001 -0.00018 -0.00003 -0.00018 2.05709 A107 2.02765 -0.00002 -0.00045 0.00004 -0.00038 2.02726 A108 2.07715 -0.00002 -0.00041 0.00021 -0.00018 2.07697 A109 2.07496 -0.00001 0.00001 -0.00007 -0.00016 2.07480 A110 2.04907 0.00003 -0.00005 0.00011 -0.00004 2.04902 A111 2.15861 -0.00003 0.00021 -0.00025 -0.00015 2.15847 A112 1.94334 0.00004 -0.00024 0.00026 0.00002 1.94336 A113 1.95539 0.00008 -0.00010 0.00043 0.00033 1.95572 A114 1.89489 -0.00026 0.00021 -0.00119 -0.00097 1.89392 A115 1.91137 0.00016 0.00016 0.00084 0.00100 1.91237 A116 1.94185 -0.00007 -0.00003 0.00030 0.00022 1.94208 A117 1.90126 -0.00001 0.00056 0.00082 0.00133 1.90259 A118 1.85863 0.00006 -0.00030 -0.00021 -0.00050 1.85812 A119 1.91119 -0.00004 0.00006 -0.00088 -0.00082 1.91037 A120 1.91057 0.00007 0.00011 -0.00046 -0.00035 1.91022 A121 2.13819 -0.00009 -0.00036 0.00030 -0.00006 2.13813 A122 2.09835 0.00135 0.00112 0.00086 0.00198 2.10033 A123 2.11511 0.00041 -0.00012 0.00076 0.00064 2.11575 A124 2.21997 0.00007 0.00022 -0.00007 0.00015 2.22012 A125 1.81145 -0.00004 0.00012 -0.00015 -0.00003 1.81142 A126 2.01142 0.00007 0.00002 0.00029 0.00031 2.01173 A127 1.78151 0.00001 -0.00005 -0.00019 -0.00024 1.78127 A128 2.02466 0.00006 0.00013 0.00005 0.00018 2.02484 A129 1.77681 -0.00003 -0.00004 -0.00009 -0.00013 1.77668 A130 2.02324 -0.00007 -0.00018 0.00001 -0.00017 2.02306 A131 2.05040 0.00022 -0.00013 0.00084 0.00070 2.05111 A132 1.85778 0.00030 0.00159 -0.00097 0.00061 1.85839 A133 1.72423 -0.00002 -0.00024 0.00047 0.00023 1.72447 A134 1.98564 -0.00016 -0.00103 0.00002 -0.00101 1.98463 A135 2.01807 -0.00019 0.00041 -0.00098 -0.00057 2.01751 A136 1.79293 -0.00014 -0.00045 0.00062 0.00018 1.79311 A137 2.04751 0.00009 0.00008 0.00038 0.00045 2.04796 A138 1.75810 -0.00000 -0.00063 0.00051 -0.00012 1.75798 A139 1.72959 0.00001 -0.00002 -0.00017 -0.00019 1.72940 A140 2.07080 -0.00010 0.00049 0.00015 0.00065 2.07145 A141 1.98876 -0.00020 -0.00012 -0.00042 -0.00054 1.98822 A142 1.82162 0.00025 0.00009 -0.00049 -0.00039 1.82123 D1 3.12445 0.00001 0.00026 0.00008 0.00034 3.12479 D2 -0.03314 0.00001 0.00030 0.00012 0.00041 -0.03272 D3 3.14137 0.00001 -0.00022 0.00006 -0.00016 3.14121 D4 0.01571 0.00000 -0.00026 0.00002 -0.00023 0.01548 D5 -3.09868 -0.00006 -0.00103 -0.00117 -0.00219 -3.10087 D6 0.01799 0.00001 0.00018 0.00044 0.00062 0.01861 D7 3.09887 0.00005 0.00104 0.00109 0.00213 3.10100 D8 0.22164 0.00002 0.00265 0.00188 0.00453 0.22618 D9 -0.01846 -0.00002 -0.00015 -0.00046 -0.00061 -0.01907 D10 -2.89569 -0.00005 0.00147 0.00034 0.00180 -2.89389 D11 0.04665 0.00000 -0.00112 -0.00029 -0.00141 0.04524 D12 -3.08608 -0.00000 -0.00145 -0.00030 -0.00175 -3.08782 D13 3.13260 -0.00002 0.00040 -0.00002 0.00038 3.13298 D14 -0.00013 -0.00002 0.00007 -0.00003 0.00004 -0.00008 D15 -0.06196 0.00001 0.00107 0.00041 0.00148 -0.06047 D16 3.08514 0.00002 0.00115 0.00088 0.00203 3.08717 D17 -3.13256 0.00002 -0.00085 0.00003 -0.00082 -3.13339 D18 0.01453 0.00003 -0.00077 0.00049 -0.00028 0.01425 D19 -0.01074 0.00001 -0.00016 -0.00025 -0.00040 -0.01114 D20 3.06279 0.00000 0.00168 0.00014 0.00183 3.06462 D21 -0.00077 -0.00001 0.00044 0.00004 0.00048 -0.00029 D22 3.13001 -0.00001 0.00085 0.00005 0.00089 3.13090 D23 0.01032 0.00002 0.00004 0.00027 0.00031 0.01063 D24 2.89750 -0.00001 -0.00146 -0.00032 -0.00179 2.89571 D25 -3.12235 0.00002 -0.00030 0.00027 -0.00003 -3.12237 D26 -0.23517 -0.00001 -0.00180 -0.00032 -0.00212 -0.23729 D27 0.03537 -0.00001 -0.00048 -0.00031 -0.00080 0.03457 D28 -3.11153 -0.00003 -0.00056 -0.00076 -0.00132 -3.11285 D29 -2.96575 0.00000 0.00129 0.00010 0.00140 -2.96435 D30 -0.34325 -0.00004 -0.00062 0.00051 -0.00011 -0.34336 D31 0.18142 0.00002 0.00137 0.00057 0.00195 0.18337 D32 2.80392 -0.00003 -0.00054 0.00098 0.00044 2.80436 D33 0.01471 0.00002 0.00025 0.00050 0.00073 0.01543 D34 3.13734 0.00000 -0.00042 -0.00017 -0.00060 3.13675 D35 -3.12000 0.00002 0.00053 0.00036 0.00085 -3.11914 D36 0.00264 0.00000 -0.00014 -0.00031 -0.00047 0.00217 D37 -0.95387 0.00002 0.00034 0.00020 0.00053 -0.95333 D38 1.05108 -0.00001 0.00081 -0.00014 0.00066 1.05174 D39 -3.08915 0.00001 0.00070 0.00021 0.00091 -3.08824 D40 2.18084 0.00002 0.00006 0.00034 0.00040 2.18124 D41 -2.09740 -0.00001 0.00053 -0.00000 0.00054 -2.09686 D42 0.04556 0.00001 0.00042 0.00034 0.00078 0.04634 D43 3.06790 -0.00004 -0.00032 -0.00077 -0.00106 3.06684 D44 -0.00121 -0.00006 -0.00130 -0.00367 -0.00506 -0.00627 D45 -0.05597 -0.00003 0.00031 -0.00015 0.00017 -0.05580 D46 -3.12508 -0.00005 -0.00067 -0.00305 -0.00383 -3.12891 D47 -0.00364 0.00000 0.00006 -0.00026 -0.00024 -0.00387 D48 -3.14001 0.00000 0.00072 0.00029 0.00097 -3.13904 D49 3.13233 -0.00001 0.00061 -0.00104 -0.00045 3.13189 D50 -0.00404 -0.00001 0.00127 -0.00049 0.00076 -0.00328 D51 -3.09034 0.00002 -0.00034 -0.00021 -0.00053 -3.09087 D52 -0.02123 0.00004 0.00093 0.00267 0.00350 -0.01773 D53 0.05674 0.00003 -0.00088 0.00056 -0.00032 0.05642 D54 3.12585 0.00005 0.00039 0.00343 0.00371 3.12956 D55 -3.13759 -0.00006 -0.00037 -0.00208 -0.00246 -3.14005 D56 -0.00013 -0.00011 -0.00126 -0.00055 -0.00182 -0.00196 D57 -0.00125 -0.00006 -0.00104 -0.00264 -0.00367 -0.00493 D58 3.13621 -0.00011 -0.00193 -0.00111 -0.00304 3.13317 D59 -2.16705 0.00002 -0.00077 0.00033 -0.00043 -2.16748 D60 2.08712 0.00002 -0.00076 0.00032 -0.00043 2.08669 D61 -0.04482 -0.00001 -0.00095 0.00004 -0.00091 -0.04572 D62 0.98009 0.00002 -0.00006 0.00092 0.00085 0.98094 D63 -1.04892 0.00003 -0.00005 0.00091 0.00085 -1.04807 D64 3.10233 -0.00001 -0.00025 0.00063 0.00038 3.10270 D65 -3.12731 0.00000 0.00031 0.00277 0.00307 -3.12424 D66 -0.02161 -0.00013 -0.00304 -0.00387 -0.00690 -0.02852 D67 0.01828 0.00005 0.00117 0.00128 0.00246 0.02074 D68 3.12398 -0.00009 -0.00218 -0.00535 -0.00752 3.11646 D69 -0.62739 -0.00001 0.00006 0.00125 0.00131 -0.62609 D70 -2.69141 0.00004 0.00003 0.00126 0.00129 -2.69012 D71 1.53663 -0.00004 0.00057 0.00106 0.00164 1.53827 D72 1.44616 -0.00003 -0.00025 0.00123 0.00097 1.44713 D73 -0.61786 0.00003 -0.00029 0.00124 0.00096 -0.61690 D74 -2.67300 -0.00005 0.00026 0.00104 0.00131 -2.67169 D75 -2.82066 0.00007 -0.00016 0.00192 0.00175 -2.81890 D76 1.39851 0.00012 -0.00019 0.00193 0.00174 1.40025 D77 -0.65663 0.00004 0.00035 0.00173 0.00209 -0.65454 D78 -1.79484 0.00004 0.00090 0.00126 0.00216 -1.79268 D79 0.36217 0.00008 0.00149 0.00087 0.00235 0.36452 D80 2.45356 -0.00007 0.00121 0.00061 0.00182 2.45538 D81 2.42457 0.00006 0.00051 0.00127 0.00177 2.42634 D82 -1.70160 0.00010 0.00109 0.00087 0.00196 -1.69965 D83 0.38978 -0.00005 0.00081 0.00062 0.00143 0.39121 D84 0.35392 0.00007 0.00053 0.00104 0.00158 0.35550 D85 2.51094 0.00011 0.00112 0.00065 0.00177 2.51270 D86 -1.68086 -0.00004 0.00084 0.00040 0.00124 -1.67963 D87 -0.82660 0.00005 -0.00077 0.00081 0.00005 -0.82656 D88 1.36036 -0.00007 -0.00016 0.00024 0.00009 1.36045 D89 -2.97663 0.00006 -0.00022 0.00092 0.00070 -2.97593 D90 0.61752 -0.00003 0.00323 0.00284 0.00608 0.62359 D91 -1.48400 -0.00001 0.00267 0.00304 0.00569 -1.47830 D92 2.79931 -0.00011 0.00343 0.00270 0.00614 2.80545 D93 2.61447 -0.00007 0.00314 0.00355 0.00667 2.62114 D94 0.51295 -0.00005 0.00257 0.00374 0.00629 0.51924 D95 -1.48692 -0.00015 0.00333 0.00341 0.00673 -1.48019 D96 -1.49660 -0.00006 0.00257 0.00272 0.00528 -1.49131 D97 2.68507 -0.00004 0.00200 0.00291 0.00490 2.68997 D98 0.68519 -0.00014 0.00276 0.00258 0.00534 0.69054 D99 -2.93636 0.00003 -0.00058 0.00129 0.00070 -2.93566 D100 -0.79832 0.00008 -0.00128 0.00008 -0.00120 -0.79952 D101 1.29245 0.00001 -0.00039 0.00112 0.00073 1.29318 D102 1.34812 0.00005 -0.00045 0.00070 0.00025 1.34837 D103 -2.79703 0.00010 -0.00114 -0.00051 -0.00165 -2.79869 D104 -0.70626 0.00004 -0.00025 0.00052 0.00027 -0.70598 D105 -0.79638 0.00006 -0.00052 0.00089 0.00036 -0.79602 D106 1.34166 0.00011 -0.00122 -0.00032 -0.00154 1.34012 D107 -2.85075 0.00004 -0.00033 0.00072 0.00039 -2.85037 D108 2.18436 0.00010 -0.00003 0.00000 -0.00003 2.18433 D109 -1.98317 0.00011 0.00040 0.00074 0.00115 -1.98202 D110 0.04417 0.00010 0.00010 -0.00025 -0.00016 0.04402 D111 2.79647 0.00007 -0.00002 -0.00247 -0.00248 2.79399 D112 0.66151 -0.00002 0.00022 -0.00207 -0.00185 0.65965 D113 -1.42403 0.00002 -0.00034 -0.00258 -0.00291 -1.42694 D114 -1.43057 -0.00004 0.00020 -0.00276 -0.00256 -1.43313 D115 2.71766 -0.00013 0.00043 -0.00237 -0.00194 2.71572 D116 0.63213 -0.00009 -0.00012 -0.00287 -0.00300 0.62913 D117 0.71971 0.00002 -0.00011 -0.00224 -0.00235 0.71736 D118 -1.41525 -0.00007 0.00012 -0.00184 -0.00172 -1.41697 D119 2.78240 -0.00003 -0.00043 -0.00235 -0.00278 2.77962 D120 1.25625 0.00001 -0.00221 -0.00087 -0.00307 1.25317 D121 -0.92249 0.00010 -0.00271 -0.00046 -0.00317 -0.92567 D122 -2.92518 0.00002 -0.00228 -0.00109 -0.00337 -2.92855 D123 1.94769 0.00004 -0.00546 -0.00716 -0.01261 1.93508 D124 -0.14536 -0.00002 -0.00463 -0.00711 -0.01174 -0.15710 D125 -2.27610 0.00005 -0.00454 -0.00702 -0.01157 -2.28767 D126 -2.22026 0.00000 -0.00488 -0.00706 -0.01194 -2.23219 D127 1.96988 -0.00006 -0.00405 -0.00701 -0.01107 1.95881 D128 -0.16087 0.00001 -0.00396 -0.00692 -0.01089 -0.17176 D129 -0.18241 0.00006 -0.00520 -0.00767 -0.01287 -0.19528 D130 -2.27546 -0.00000 -0.00437 -0.00763 -0.01200 -2.28746 D131 1.87698 0.00007 -0.00428 -0.00753 -0.01182 1.86516 D132 1.51606 -0.00011 -0.00014 -0.00529 -0.00543 1.51063 D133 -0.67979 -0.00005 -0.00075 -0.00504 -0.00581 -0.68560 D134 -2.63413 -0.00008 0.00004 -0.00517 -0.00510 -2.63924 D135 0.95460 0.00010 -0.00032 0.00035 0.00003 0.95463 D136 3.07411 -0.00010 -0.00021 -0.00074 -0.00095 3.07316 D137 -1.07875 0.00013 -0.00029 0.00031 0.00001 -1.07873 D138 -1.19088 0.00008 -0.00080 0.00009 -0.00072 -1.19160 D139 0.92863 -0.00012 -0.00069 -0.00101 -0.00170 0.92693 D140 3.05896 0.00011 -0.00078 0.00005 -0.00073 3.05822 D141 3.02450 0.00017 -0.00043 0.00029 -0.00013 3.02437 D142 -1.13917 -0.00003 -0.00032 -0.00080 -0.00111 -1.14028 D143 0.99115 0.00020 -0.00040 0.00025 -0.00014 0.99101 D144 -2.04071 -0.00006 -0.00118 -0.00353 -0.00472 -2.04543 D145 0.00268 0.00000 -0.00096 -0.00251 -0.00348 -0.00081 D146 2.15126 -0.00011 -0.00168 -0.00307 -0.00475 2.14651 D147 -2.71315 0.00000 -0.00352 0.00175 -0.00177 -2.71492 D148 1.46259 -0.00006 -0.00363 0.00092 -0.00271 1.45988 D149 -0.66637 -0.00006 -0.00329 0.00234 -0.00095 -0.66732 D150 1.44294 -0.00007 -0.00258 0.00249 -0.00009 1.44285 D151 -0.66451 -0.00013 -0.00269 0.00167 -0.00103 -0.66554 D152 -2.79346 -0.00013 -0.00235 0.00308 0.00073 -2.79274 D153 -0.58108 -0.00005 -0.00312 0.00122 -0.00189 -0.58297 D154 -2.68853 -0.00011 -0.00324 0.00040 -0.00283 -2.69136 D155 1.46570 -0.00012 -0.00289 0.00182 -0.00107 1.46463 D156 -1.39289 -0.00008 -0.00159 -0.00546 -0.00705 -1.39994 D157 0.63922 -0.00003 -0.00239 -0.00497 -0.00736 0.63186 D158 2.76544 -0.00005 -0.00175 -0.00468 -0.00642 2.75901 D159 -3.06475 0.00011 -0.00233 0.00605 0.00372 -3.06104 D160 0.38775 0.00012 -0.00047 0.00690 0.00644 0.39418 D161 -0.90100 0.00014 -0.00262 0.00552 0.00291 -0.89809 D162 2.55150 0.00016 -0.00075 0.00637 0.00563 2.55713 D163 1.13312 0.00004 -0.00211 0.00598 0.00386 1.13698 D164 -1.69756 0.00005 -0.00024 0.00683 0.00658 -1.69099 D165 1.66041 0.00005 0.00063 0.00328 0.00391 1.66432 D166 -0.40261 0.00004 0.00072 0.00333 0.00405 -0.39855 D167 -2.57178 0.00026 0.00069 0.00364 0.00433 -2.56745 D168 -3.12333 -0.00004 -0.00490 0.00047 -0.00442 -3.12775 D169 0.09322 -0.00006 -0.00605 -0.00252 -0.00857 0.08465 D170 -1.02349 -0.00004 -0.00536 0.00030 -0.00504 -1.02854 D171 2.19305 -0.00006 -0.00652 -0.00269 -0.00919 2.18386 D172 1.07878 -0.00002 -0.00525 0.00016 -0.00510 1.07368 D173 -1.98786 -0.00005 -0.00640 -0.00283 -0.00925 -1.99711 D174 1.73334 -0.00002 0.00462 0.00740 0.01202 1.74537 D175 -0.29747 -0.00000 0.00393 0.00753 0.01148 -0.28599 D176 -2.50341 0.00000 0.00433 0.00760 0.01195 -2.49146 D177 2.69961 0.00025 0.00065 0.00059 0.00125 2.70085 D178 0.64916 0.00037 0.00114 0.00095 0.00209 0.65125 D179 -1.50560 0.00026 0.00137 0.00004 0.00141 -1.50419 D180 -2.13460 0.00027 -0.00011 0.00815 0.00804 -2.12657 D181 -0.07225 0.00027 0.00001 0.00834 0.00835 -0.06390 D182 2.06619 0.00035 -0.00056 0.00709 0.00653 2.07272 D183 2.73291 0.00007 -0.00057 0.00135 0.00077 2.73368 D184 0.49992 -0.00001 -0.00085 0.00120 0.00035 0.50027 D185 -1.70828 0.00003 -0.00060 0.00115 0.00055 -1.70773 D186 -1.54009 -0.00009 -0.00070 -0.00214 -0.00284 -1.54293 D187 0.68468 0.00000 -0.00049 -0.00184 -0.00233 0.68235 D188 2.89755 -0.00008 -0.00067 -0.00187 -0.00254 2.89502 D189 1.27737 0.00018 -0.00171 -0.00267 -0.00437 1.27300 D190 -0.97136 -0.00003 -0.00157 -0.00250 -0.00408 -0.97544 D191 -2.82395 0.00005 -0.00143 -0.00309 -0.00451 -2.82846 D192 -0.17441 -0.00007 -0.00224 -0.00287 -0.00511 -0.17952 D193 -2.44894 0.00000 -0.00242 -0.00376 -0.00617 -2.45511 D194 1.97320 -0.00026 -0.00237 -0.00332 -0.00569 1.96751 D195 -3.05229 0.00013 -0.00088 -0.00156 -0.00244 -3.05474 D196 -1.18341 0.00008 -0.00079 -0.00180 -0.00258 -1.18599 D197 1.03039 0.00008 -0.00076 -0.00179 -0.00256 1.02783 D198 1.72941 0.00039 -0.00300 0.00068 -0.00232 1.72708 D199 -0.55647 -0.00002 -0.00335 0.00035 -0.00300 -0.55946 D200 -2.75088 0.00041 -0.00293 0.00112 -0.00182 -2.75270 D201 2.80894 -0.00011 0.00194 -0.00539 -0.00345 2.80549 D202 0.54921 -0.00016 0.00204 -0.00643 -0.00440 0.54481 D203 -1.68707 -0.00004 0.00175 -0.00554 -0.00379 -1.69086 D204 -2.64996 -0.00015 -0.00064 -0.00270 -0.00333 -2.65329 D205 -0.44557 0.00000 -0.00074 -0.00187 -0.00260 -0.44817 D206 1.72764 -0.00042 -0.00211 -0.00197 -0.00409 1.72356 D207 -2.97282 -0.00012 0.00010 -0.00513 -0.00502 -2.97784 D208 -0.78378 -0.00010 0.00012 -0.00500 -0.00488 -0.78867 D209 1.50163 -0.00018 0.00075 -0.00550 -0.00475 1.49688 Item Value Threshold Converged? Maximum Force 0.001354 0.002500 YES RMS Force 0.000160 0.001667 YES Maximum Displacement 0.085487 0.010000 NO RMS Displacement 0.019782 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.236754 -4.497556 -3.836693 2 1 0 -1.809542 -0.599287 1.275465 3 1 0 7.424457 0.316707 3.449261 4 1 0 5.179576 0.575270 2.553466 5 1 0 6.145851 -1.518181 -0.950921 6 1 0 9.147190 -0.222653 1.623137 7 1 0 8.625670 -1.724627 2.362353 8 1 0 -5.737438 1.452225 0.824205 9 1 0 2.868857 0.821971 2.578665 10 1 0 -4.095195 -0.231038 1.341246 11 1 0 3.432746 -1.458992 2.045477 12 1 0 -4.800127 1.911637 -1.782047 13 1 0 1.896505 1.106985 -0.303760 14 1 0 -4.405968 -1.371992 -1.483582 15 1 0 4.110207 -0.839570 -0.656128 16 1 0 -4.226541 3.444209 0.064600 17 1 0 -3.164698 2.224534 0.814318 18 1 0 3.359716 3.209352 1.311126 19 1 0 1.605674 2.984823 1.550561 20 1 0 1.754056 -4.564594 -1.863528 21 1 0 1.737648 -3.395481 -0.577720 22 1 0 10.525651 -2.762447 -0.810300 23 1 0 10.286729 -1.954396 0.707331 24 1 0 -7.259864 0.249228 -0.275872 25 1 0 0.414098 0.722568 1.410286 26 1 0 1.255050 -1.583054 0.772695 27 6 0 -1.848277 -3.990001 -2.956385 28 6 0 -1.677416 -1.339666 0.500859 29 6 0 -0.843137 -2.822735 -0.790516 30 6 0 -2.113465 -2.561332 -1.299929 31 6 0 -0.047169 -3.730836 -1.526566 32 6 0 7.181147 -0.129227 2.489502 33 6 0 5.937945 0.017795 2.017395 34 6 0 6.471521 -1.156046 0.018208 35 6 0 7.750983 -1.358186 0.402699 36 6 0 8.613123 -2.082383 -0.564392 37 6 0 8.265999 -0.877380 1.749711 38 6 0 -5.437543 0.823901 -0.026494 39 6 0 2.334421 0.431660 1.698394 40 6 0 -4.706987 -0.455893 0.461039 41 6 0 3.037770 -0.857069 1.216386 42 6 0 -4.345562 1.501957 -0.875725 43 6 0 2.589502 1.370780 0.507670 44 6 0 -3.825690 -0.820999 -0.738300 45 6 0 4.181273 -0.321361 0.305178 46 6 0 -3.572953 2.590716 -0.133166 47 6 0 2.437349 2.840353 0.856176 48 7 0 -2.677907 -3.109464 -2.378156 49 7 0 -0.597761 -4.320143 -2.608813 50 7 0 -0.598124 -2.054199 0.338345 51 7 0 -2.657180 -1.599873 -0.448622 52 7 0 5.525777 -0.514332 0.787154 53 7 0 1.225961 -4.031509 -1.186329 54 7 0 9.912003 -2.286116 -0.166418 55 8 0 -7.271480 -3.011949 1.834682 56 8 0 -6.062450 -1.243125 3.168723 57 8 0 -1.038320 1.441637 -2.258505 58 8 0 1.357071 5.536210 -1.650294 59 8 0 8.218903 -2.489880 -1.657712 60 8 0 -7.844095 -0.505257 1.387861 61 8 0 -0.708852 1.734445 0.339443 62 8 0 0.212806 5.034246 0.663908 63 8 0 -3.420507 0.455628 -1.264091 64 8 0 3.933761 1.085316 0.129886 65 8 0 -6.528422 0.534347 -0.862481 66 8 0 0.983300 0.236512 2.040443 67 8 0 2.168521 -1.617544 0.400846 68 8 0 -5.541407 -1.581529 0.758973 69 8 0 -2.501457 3.097965 -0.951591 70 8 0 2.220747 3.643914 -0.337245 71 8 0 -0.077693 3.527054 -1.463243 72 15 0 -6.788992 -1.487092 1.757038 73 15 0 -1.066460 2.364736 -0.960125 74 15 0 0.886640 4.490551 -0.531105 75 1 0 -8.016023 -3.178655 1.232177 76 1 0 -6.685461 -0.945375 3.853369 77 1 0 -1.811324 0.835417 -2.227241 78 1 0 0.981675 6.411301 -1.456485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0826242 0.0295930 0.0248847 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7618.4687283975 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65117845 A.U. after 10 cycles Convg = 0.4486D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002117478 RMS 0.000263284 Step number 83 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 6.23D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.22917 0.00142 0.00275 0.00341 0.00452 Eigenvalues --- 0.00545 0.00654 0.00717 0.00887 0.00981 Eigenvalues --- 0.01110 0.01269 0.01357 0.01530 0.01630 Eigenvalues --- 0.01758 0.01898 0.01976 0.02028 0.02091 Eigenvalues --- 0.02158 0.02230 0.02253 0.02326 0.02336 Eigenvalues --- 0.02410 0.02499 0.02574 0.02612 0.02653 Eigenvalues --- 0.02712 0.02895 0.02941 0.03132 0.03207 Eigenvalues --- 0.03260 0.03470 0.03579 0.03611 0.03721 Eigenvalues --- 0.03890 0.04007 0.04168 0.04382 0.04517 Eigenvalues --- 0.04833 0.04905 0.04978 0.05054 0.05186 Eigenvalues --- 0.05220 0.05311 0.05392 0.05466 0.05498 Eigenvalues --- 0.05655 0.05759 0.05804 0.05826 0.05949 Eigenvalues --- 0.06044 0.06122 0.06185 0.06404 0.06607 Eigenvalues --- 0.06881 0.07125 0.07170 0.07264 0.07720 Eigenvalues --- 0.08053 0.08507 0.08599 0.08750 0.08868 Eigenvalues --- 0.10003 0.10403 0.11078 0.11154 0.11855 Eigenvalues --- 0.12048 0.12121 0.13000 0.13671 0.14254 Eigenvalues --- 0.14479 0.14609 0.14766 0.15140 0.15241 Eigenvalues --- 0.15376 0.15503 0.15724 0.15865 0.15943 Eigenvalues --- 0.15975 0.15988 0.16001 0.16016 0.16029 Eigenvalues --- 0.16064 0.16083 0.16162 0.16500 0.16660 Eigenvalues --- 0.16881 0.17327 0.17364 0.17913 0.18584 Eigenvalues --- 0.18990 0.19408 0.19911 0.20302 0.20490 Eigenvalues --- 0.20666 0.20997 0.21254 0.21557 0.21831 Eigenvalues --- 0.22296 0.22491 0.22687 0.23189 0.23437 Eigenvalues --- 0.23508 0.23665 0.23958 0.24510 0.24887 Eigenvalues --- 0.24978 0.25076 0.25164 0.25239 0.25520 Eigenvalues --- 0.25678 0.25806 0.26366 0.27053 0.27291 Eigenvalues --- 0.27736 0.27970 0.28270 0.28926 0.29587 Eigenvalues --- 0.30268 0.33804 0.33900 0.33976 0.34075 Eigenvalues --- 0.34111 0.34203 0.34245 0.34308 0.34320 Eigenvalues --- 0.34345 0.34395 0.34452 0.34502 0.34622 Eigenvalues --- 0.34686 0.34890 0.36685 0.36847 0.37583 Eigenvalues --- 0.38438 0.38623 0.39636 0.39943 0.40268 Eigenvalues --- 0.40797 0.41713 0.42889 0.43124 0.43757 Eigenvalues --- 0.44217 0.44333 0.45129 0.48327 0.48464 Eigenvalues --- 0.48572 0.49186 0.49600 0.50269 0.50847 Eigenvalues --- 0.50882 0.51093 0.51370 0.51801 0.52718 Eigenvalues --- 0.52974 0.53290 0.53457 0.55359 0.55529 Eigenvalues --- 0.56029 0.56614 0.56863 0.57405 0.58098 Eigenvalues --- 0.60764 0.60895 0.61160 0.61915 0.62225 Eigenvalues --- 0.64028 0.66088 0.71692 0.74412 0.74746 Eigenvalues --- 0.76754 0.76938 0.77796 0.84129 0.88452 Eigenvalues --- 0.93885 0.94516 0.95631 0.96284 0.99079 Eigenvalues --- 0.99471 1.00138 1.00673 1.01354 1.02170 Eigenvalues --- 2.05854 4.97238 20.379341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.229165 Eigenvector: 1 R1 -0.00858 R2 -0.00208 R3 -0.01231 R4 -0.01423 R5 -0.00587 R6 0.00329 R7 -0.00136 R8 0.00354 R9 -0.01584 R10 0.00354 R11 0.00313 R12 -0.00383 R13 0.00304 R14 0.00343 R15 -0.00126 R16 -0.00141 R17 0.00142 R18 -0.00151 R19 0.00063 R20 -0.00650 R21 -0.01142 R22 -0.01099 R23 -0.01080 R24 -0.00407 R25 -0.00923 R26 -0.01771 R27 0.00086 R28 0.00252 R29 0.00091 R30 0.00649 R31 -0.00134 R32 -0.01087 R33 -0.00564 R34 0.00202 R35 -0.01184 R36 0.00117 R37 0.00285 R38 0.00540 R39 -0.00083 R40 -0.00596 R41 -0.00165 R42 -0.01656 R43 -0.00192 R44 0.00240 R45 -0.01593 R46 0.00537 R47 0.01566 R48 -0.01284 R49 0.00106 R50 -0.02798 R51 0.00944 R52 -0.04867 R53 0.02120 R54 -0.01254 R55 0.00039 R56 0.01881 R57 -0.02289 R58 -0.00221 R59 -0.03632 R60 -0.01135 R61 0.00530 R62 -0.01423 R63 -0.01678 R64 -0.00156 R65 -0.01987 R66 0.02811 R67 -0.00026 R68 -0.00867 R69 -0.01210 R70 -0.01112 R71 0.01266 R72 0.00743 R73 -0.01137 R74 -0.00747 R75 -0.00685 R76 -0.00894 R77 -0.00480 R78 0.02259 R79 0.00306 R80 -0.01198 R81 -0.01079 R82 0.05391 A1 0.00023 A2 -0.00135 A3 0.00041 A4 -0.00763 A5 0.01344 A6 -0.00704 A7 0.00963 A8 0.00429 A9 -0.01632 A10 -0.01000 A11 -0.00302 A12 0.01314 A13 -0.00031 A14 -0.01041 A15 0.01082 A16 -0.00264 A17 0.00300 A18 -0.00040 A19 0.00431 A20 0.00639 A21 -0.01094 A22 0.02043 A23 -0.01924 A24 -0.00131 A25 0.00807 A26 -0.00514 A27 -0.00298 A28 0.00645 A29 -0.00485 A30 -0.00159 A31 0.00305 A32 -0.00137 A33 -0.00444 A34 0.00155 A35 -0.00183 A36 0.00299 A37 -0.00381 A38 -0.01257 A39 0.00509 A40 -0.00254 A41 0.02668 A42 -0.01420 A43 0.01479 A44 0.02216 A45 -0.05209 A46 -0.01793 A47 0.01002 A48 0.02780 A49 0.02799 A50 0.01683 A51 0.00370 A52 -0.01897 A53 -0.02881 A54 -0.00054 A55 -0.00254 A56 -0.01234 A57 0.00866 A58 -0.01890 A59 0.02869 A60 -0.00543 A61 0.00552 A62 0.01968 A63 -0.01408 A64 -0.00290 A65 0.00216 A66 -0.01204 A67 -0.02742 A68 -0.01458 A69 0.00456 A70 0.00522 A71 0.00683 A72 0.02613 A73 -0.01403 A74 -0.00216 A75 0.03034 A76 0.04774 A77 0.00067 A78 -0.06236 A79 -0.02625 A80 -0.01920 A81 0.01691 A82 0.00308 A83 0.02020 A84 0.00627 A85 -0.00225 A86 0.01684 A87 0.04090 A88 -0.01471 A89 -0.01830 A90 -0.01950 A91 0.00149 A92 0.01828 A93 -0.05157 A94 -0.05028 A95 0.02054 A96 0.06158 A97 0.00303 A98 -0.00417 A99 0.00055 A100 0.00588 A101 -0.02039 A102 0.00963 A103 0.01450 A104 0.02480 A105 -0.03750 A106 -0.00681 A107 0.00055 A108 -0.02465 A109 -0.00196 A110 -0.00245 A111 0.00138 A112 0.00530 A113 0.00812 A114 0.00230 A115 -0.00166 A116 -0.00028 A117 -0.03266 A118 0.01267 A119 -0.03108 A120 0.07142 A121 0.00234 A122 -0.04602 A123 0.08554 A124 0.03233 A125 0.02237 A126 -0.00553 A127 -0.02128 A128 -0.01383 A129 0.00351 A130 0.01561 A131 -0.02025 A132 0.03836 A133 0.01918 A134 -0.03062 A135 0.03011 A136 -0.03121 A137 0.00707 A138 -0.06144 A139 -0.03342 A140 0.01026 A141 -0.04455 A142 0.12557 D1 0.02507 D2 -0.03301 D3 -0.02840 D4 0.02948 D5 0.01784 D6 -0.04372 D7 -0.04121 D8 -0.02452 D9 0.01904 D10 0.03573 D11 0.01226 D12 -0.00189 D13 -0.02734 D14 -0.04149 D15 -0.01710 D16 -0.03576 D17 0.03227 D18 0.01362 D19 0.05253 D20 0.00541 D21 0.01080 D22 0.02794 D23 0.01440 D24 -0.00749 D25 0.00030 D26 -0.02160 D27 -0.00119 D28 0.01671 D29 0.05822 D30 -0.00428 D31 0.03935 D32 -0.02314 D33 0.00279 D34 -0.01236 D35 0.00976 D36 -0.00539 D37 0.01051 D38 0.01427 D39 0.01502 D40 0.00352 D41 0.00728 D42 0.00802 D43 -0.01326 D44 -0.04137 D45 0.00090 D46 -0.02721 D47 0.01987 D48 0.03032 D49 -0.00541 D50 0.00503 D51 -0.02520 D52 0.00546 D53 -0.00064 D54 0.03003 D55 -0.00356 D56 0.00030 D57 -0.01408 D58 -0.01022 D59 -0.00512 D60 -0.00502 D61 -0.00779 D62 0.00595 D63 0.00605 D64 0.00328 D65 0.03364 D66 -0.04469 D67 0.02990 D68 -0.04843 D69 0.01694 D70 -0.00508 D71 0.02310 D72 -0.00073 D73 -0.02275 D74 0.00543 D75 -0.00727 D76 -0.02929 D77 -0.00111 D78 0.00202 D79 0.02980 D80 0.01459 D81 0.01352 D82 0.04130 D83 0.02609 D84 -0.00954 D85 0.01825 D86 0.00303 D87 -0.04692 D88 -0.02729 D89 -0.02470 D90 0.01455 D91 0.04247 D92 0.04616 D93 0.03652 D94 0.06444 D95 0.06813 D96 0.06379 D97 0.09171 D98 0.09539 D99 -0.05010 D100 -0.08518 D101 -0.04633 D102 -0.06656 D103 -0.10164 D104 -0.06279 D105 -0.08152 D106 -0.11661 D107 -0.07776 D108 -0.19910 D109 -0.21076 D110 -0.20705 D111 -0.04171 D112 -0.06316 D113 -0.01258 D114 -0.01188 D115 -0.03332 D116 0.01725 D117 -0.05574 D118 -0.07718 D119 -0.02661 D120 -0.02929 D121 -0.04830 D122 -0.00723 D123 -0.05959 D124 -0.01701 D125 -0.04264 D126 -0.08038 D127 -0.03780 D128 -0.06344 D129 -0.05913 D130 -0.01655 D131 -0.04219 D132 0.05886 D133 0.03432 D134 0.04536 D135 0.09317 D136 0.09207 D137 0.04466 D138 0.07295 D139 0.07186 D140 0.02444 D141 0.08031 D142 0.07922 D143 0.03180 D144 -0.01284 D145 -0.01232 D146 -0.02140 D147 0.11105 D148 0.12955 D149 0.09614 D150 0.15348 D151 0.17198 D152 0.13858 D153 0.12429 D154 0.14279 D155 0.10938 D156 0.03753 D157 0.01143 D158 0.03533 D159 -0.10402 D160 -0.08258 D161 -0.09063 D162 -0.06920 D163 -0.10458 D164 -0.08315 D165 -0.00824 D166 -0.00663 D167 -0.03047 D168 0.08705 D169 0.05585 D170 0.04085 D171 0.00964 D172 0.07449 D173 0.04329 D174 0.02157 D175 0.03273 D176 0.01185 D177 -0.09044 D178 -0.10085 D179 -0.05675 D180 -0.09082 D181 -0.10719 D182 -0.11556 D183 0.01215 D184 0.01619 D185 0.01570 D186 -0.01893 D187 -0.01764 D188 -0.00369 D189 0.00941 D190 0.03311 D191 0.05031 D192 -0.12056 D193 -0.08738 D194 -0.19629 D195 0.09848 D196 0.11718 D197 0.11197 D198 0.05364 D199 0.07224 D200 0.07491 D201 0.17544 D202 0.21203 D203 0.15270 D204 0.08130 D205 0.08628 D206 0.04283 D207 -0.07099 D208 -0.10725 D209 -0.02442 Cosine: 0.196 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58721 -0.12106 -0.75012 0.11052 0.14876 DIIS coeff's: 0.03484 -0.01237 0.00758 -0.01855 0.01761 DIIS coeff's: -0.03086 0.02643 Cosine: 0.607 > 0.500 Length: 1.655 GDIIS step was calculated using 12 of the last 83 vectors. Iteration 1 RMS(Cart)= 0.02673584 RMS(Int)= 0.00007191 Iteration 2 RMS(Cart)= 0.00020637 RMS(Int)= 0.00001282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05578 0.00006 -0.00011 0.00008 -0.00003 2.05576 R2 2.04023 0.00005 0.00003 0.00005 0.00008 2.04031 R3 2.05207 0.00012 -0.00013 0.00015 0.00002 2.05209 R4 2.04691 0.00007 -0.00024 0.00005 -0.00019 2.04672 R5 2.04965 0.00004 -0.00030 0.00013 -0.00017 2.04948 R6 2.08828 0.00005 0.00008 0.00018 0.00026 2.08854 R7 2.08943 -0.00004 -0.00012 -0.00005 -0.00017 2.08926 R8 2.07734 0.00008 -0.00016 0.00020 0.00003 2.07737 R9 2.08114 0.00001 -0.00018 0.00002 -0.00016 2.08098 R10 2.06976 -0.00003 0.00000 0.00005 0.00006 2.06982 R11 2.07501 0.00011 -0.00010 0.00020 0.00010 2.07511 R12 2.06654 0.00005 0.00001 0.00001 0.00002 2.06656 R13 2.07720 -0.00009 -0.00035 -0.00002 -0.00037 2.07682 R14 2.06643 -0.00004 -0.00005 0.00002 -0.00002 2.06641 R15 2.06811 -0.00002 0.00001 -0.00004 -0.00002 2.06808 R16 2.06555 0.00005 -0.00014 0.00017 0.00003 2.06558 R17 2.06879 0.00003 0.00027 -0.00003 0.00024 2.06903 R18 2.06482 -0.00002 -0.00002 -0.00002 -0.00004 2.06479 R19 2.06554 0.00002 0.00002 -0.00012 -0.00010 2.06543 R20 1.91008 0.00014 0.00000 0.00008 0.00009 1.91017 R21 1.92415 0.00013 -0.00012 0.00016 0.00004 1.92419 R22 1.90669 0.00007 -0.00006 0.00005 -0.00000 1.90669 R23 1.90281 0.00009 0.00001 0.00003 0.00004 1.90285 R24 1.85194 0.00003 -0.00026 0.00006 -0.00021 1.85174 R25 1.84898 -0.00001 -0.00004 -0.00016 -0.00020 1.84878 R26 1.86489 -0.00010 -0.00002 0.00006 0.00005 1.86494 R27 2.53391 0.00000 0.00008 0.00003 0.00012 2.53403 R28 2.53081 0.00005 0.00003 0.00002 0.00006 2.53087 R29 2.46523 0.00004 -0.00017 -0.00009 -0.00026 2.46497 R30 2.62472 0.00020 0.00038 -0.00004 0.00035 2.62507 R31 2.63315 0.00013 -0.00016 0.00001 -0.00015 2.63300 R32 2.67246 -0.00008 -0.00041 -0.00001 -0.00042 2.67204 R33 2.62189 -0.00011 -0.00006 -0.00016 -0.00021 2.62168 R34 2.52235 0.00003 -0.00008 0.00009 0.00000 2.52236 R35 2.63531 0.00008 0.00023 0.00007 0.00029 2.63560 R36 2.55056 0.00001 0.00011 0.00005 0.00016 2.55072 R37 2.55430 0.00023 0.00025 0.00006 0.00032 2.55462 R38 2.52832 0.00001 0.00018 -0.00011 0.00007 2.52839 R39 2.85588 0.00003 -0.00023 -0.00001 -0.00025 2.85563 R40 2.65002 -0.00005 0.00009 -0.00002 0.00008 2.65010 R41 2.55338 0.00002 0.00012 0.00003 0.00015 2.55353 R42 2.60310 -0.00003 -0.00060 0.00012 -0.00048 2.60262 R43 2.80483 0.00001 0.00037 0.00014 0.00051 2.80535 R44 2.87267 -0.00005 -0.00010 -0.00005 -0.00016 2.87251 R45 2.59587 0.00015 -0.00040 0.00004 -0.00037 2.59550 R46 2.32737 -0.00003 0.00010 -0.00005 0.00004 2.32741 R47 2.93320 0.00027 0.00036 0.00009 0.00046 2.93366 R48 2.91127 -0.00015 -0.00070 -0.00031 -0.00100 2.91026 R49 2.65420 -0.00002 0.00061 -0.00028 0.00033 2.65453 R50 2.92013 -0.00006 -0.00107 0.00026 -0.00081 2.91933 R51 2.90602 0.00009 0.00062 -0.00024 0.00037 2.90639 R52 2.65949 0.00005 -0.00002 0.00025 0.00023 2.65972 R53 2.89591 -0.00002 0.00023 -0.00009 0.00014 2.89605 R54 2.70705 -0.00040 -0.00080 -0.00060 -0.00141 2.70564 R55 2.94269 0.00007 -0.00012 -0.00009 -0.00020 2.94248 R56 2.67182 0.00015 0.00072 -0.00028 0.00044 2.67226 R57 2.88684 -0.00005 0.00028 0.00060 0.00088 2.88772 R58 2.73936 -0.00000 0.00001 0.00013 0.00014 2.73950 R59 2.86856 0.00012 -0.00068 -0.00013 -0.00081 2.86775 R60 2.69327 -0.00001 0.00025 -0.00007 0.00017 2.69344 R61 2.70961 0.00010 -0.00017 -0.00008 -0.00025 2.70936 R62 2.71911 0.00007 -0.00012 0.00025 0.00012 2.71923 R63 2.72359 0.00002 0.00047 -0.00009 0.00038 2.72397 R64 2.71932 0.00022 -0.00080 0.00011 -0.00068 2.71864 R65 2.72227 -0.00068 -0.00051 -0.00073 -0.00124 2.72103 R66 2.74946 0.00015 0.00077 0.00035 0.00111 2.75057 R67 3.02593 0.00008 0.00020 0.00006 0.00025 3.02618 R68 1.83717 0.00007 -0.00029 0.00010 -0.00019 1.83698 R69 3.03549 0.00009 -0.00028 -0.00003 -0.00031 3.03518 R70 1.83754 0.00001 -0.00017 0.00003 -0.00014 1.83740 R71 3.01095 -0.00046 -0.00015 -0.00019 -0.00034 3.01061 R72 1.85734 0.00019 0.00102 -0.00000 0.00102 1.85836 R73 3.02786 -0.00043 -0.00071 -0.00041 -0.00112 3.02675 R74 1.83631 -0.00013 -0.00010 -0.00006 -0.00016 1.83616 R75 2.81152 -0.00011 -0.00035 -0.00006 -0.00042 2.81111 R76 2.81184 0.00012 -0.00008 0.00025 0.00017 2.81201 R77 2.78868 -0.00008 -0.00018 -0.00004 -0.00023 2.78846 R78 3.02446 0.00043 0.00075 0.00038 0.00113 3.02559 R79 3.04528 -0.00007 0.00037 -0.00012 0.00025 3.04554 R80 3.00830 -0.00070 -0.00036 -0.00069 -0.00104 3.00725 R81 3.03639 -0.00088 -0.00200 -0.00071 -0.00271 3.03368 R82 3.12071 0.00041 0.00161 0.00134 0.00295 3.12366 A1 2.02015 -0.00002 0.00002 -0.00008 -0.00007 2.02009 A2 2.01356 -0.00002 -0.00008 0.00000 -0.00008 2.01348 A3 2.24938 0.00004 0.00006 0.00009 0.00015 2.24952 A4 2.17273 -0.00009 -0.00030 -0.00002 -0.00033 2.17240 A5 2.13247 -0.00002 0.00030 0.00002 0.00031 2.13278 A6 1.97777 0.00012 0.00008 0.00001 0.00008 1.97785 A7 2.03008 0.00003 0.00050 0.00015 0.00065 2.03074 A8 1.93321 0.00014 -0.00003 0.00009 0.00006 1.93327 A9 2.31823 -0.00017 -0.00037 -0.00026 -0.00063 2.31760 A10 2.21907 -0.00003 -0.00031 -0.00011 -0.00042 2.21865 A11 1.83549 -0.00003 0.00018 -0.00011 0.00007 1.83556 A12 2.22859 0.00006 0.00013 0.00022 0.00035 2.22895 A13 2.05793 0.00000 -0.00012 -0.00008 -0.00020 2.05773 A14 2.14356 -0.00007 0.00007 -0.00008 -0.00001 2.14355 A15 2.08167 0.00007 0.00006 0.00015 0.00021 2.08189 A16 2.06570 0.00008 -0.00033 0.00020 -0.00013 2.06556 A17 2.06588 -0.00004 -0.00006 -0.00006 -0.00011 2.06577 A18 2.15159 -0.00004 0.00039 -0.00015 0.00024 2.15183 A19 2.13233 -0.00003 0.00058 -0.00013 0.00044 2.13277 A20 2.00831 0.00001 -0.00005 -0.00001 -0.00007 2.00824 A21 2.14239 0.00001 -0.00054 0.00012 -0.00040 2.14199 A22 2.08131 -0.00007 0.00013 -0.00027 -0.00016 2.08116 A23 2.03551 0.00006 -0.00018 0.00032 0.00013 2.03564 A24 2.16635 0.00000 0.00006 -0.00005 0.00003 2.16637 A25 2.02373 -0.00003 -0.00010 0.00004 -0.00006 2.02367 A26 2.12426 -0.00002 -0.00004 -0.00006 -0.00010 2.12416 A27 2.13517 0.00005 0.00013 0.00002 0.00016 2.13533 A28 2.01842 -0.00003 -0.00004 -0.00003 -0.00007 2.01835 A29 2.15787 0.00001 -0.00014 -0.00002 -0.00016 2.15771 A30 2.10689 0.00002 0.00018 0.00004 0.00022 2.10711 A31 1.83182 -0.00002 -0.00003 -0.00022 -0.00025 1.83157 A32 1.91259 -0.00006 -0.00030 -0.00055 -0.00085 1.91174 A33 1.93484 0.00004 -0.00009 0.00027 0.00018 1.93502 A34 1.91943 0.00002 0.00044 0.00035 0.00080 1.92023 A35 1.93780 -0.00001 0.00017 -0.00007 0.00010 1.93791 A36 1.92532 0.00003 -0.00019 0.00020 0.00000 1.92532 A37 1.93543 -0.00012 0.00022 -0.00056 -0.00033 1.93510 A38 1.94807 0.00007 -0.00075 0.00011 -0.00063 1.94744 A39 1.94610 -0.00003 -0.00072 0.00027 -0.00045 1.94565 A40 1.77463 -0.00015 0.00050 -0.00015 0.00034 1.77496 A41 1.96333 0.00012 0.00006 0.00029 0.00035 1.96368 A42 1.88931 0.00011 0.00079 0.00002 0.00082 1.89013 A43 1.90077 0.00011 0.00080 0.00014 0.00095 1.90171 A44 1.89861 -0.00008 0.00068 0.00016 0.00084 1.89945 A45 1.89734 0.00005 -0.00015 0.00013 -0.00002 1.89732 A46 1.76428 0.00004 -0.00096 0.00024 -0.00070 1.76358 A47 1.97920 -0.00025 0.00006 0.00007 0.00012 1.97932 A48 2.01764 0.00013 -0.00036 -0.00070 -0.00107 2.01657 A49 1.92416 -0.00020 -0.00011 -0.00069 -0.00080 1.92336 A50 1.93546 -0.00006 -0.00024 0.00008 -0.00016 1.93530 A51 1.89604 0.00007 0.00038 0.00004 0.00042 1.89646 A52 1.79394 0.00015 0.00054 0.00020 0.00072 1.79466 A53 2.02534 0.00000 0.00005 0.00023 0.00028 2.02563 A54 1.88656 0.00005 -0.00066 0.00017 -0.00048 1.88608 A55 1.96641 0.00004 0.00012 0.00066 0.00077 1.96718 A56 1.94579 -0.00003 0.00011 0.00025 0.00035 1.94614 A57 1.94103 -0.00002 0.00076 -0.00021 0.00056 1.94158 A58 1.80273 -0.00001 -0.00008 0.00021 0.00016 1.80289 A59 1.92694 -0.00016 -0.00092 0.00011 -0.00082 1.92612 A60 1.87442 0.00018 -0.00008 -0.00106 -0.00116 1.87326 A61 1.90404 -0.00000 0.00122 -0.00019 0.00103 1.90507 A62 1.92419 0.00021 -0.00036 0.00033 -0.00003 1.92415 A63 1.88981 0.00009 -0.00021 -0.00013 -0.00033 1.88947 A64 1.98692 0.00012 -0.00075 -0.00008 -0.00082 1.98610 A65 1.85701 0.00014 0.00090 0.00001 0.00089 1.85790 A66 1.89855 -0.00055 -0.00075 0.00003 -0.00070 1.89784 A67 1.89701 0.00006 -0.00013 -0.00042 -0.00055 1.89646 A68 1.91625 -0.00006 -0.00064 -0.00036 -0.00099 1.91526 A69 1.92933 -0.00008 0.00031 0.00010 0.00041 1.92973 A70 1.97885 -0.00015 0.00019 -0.00014 0.00004 1.97889 A71 1.81252 0.00003 0.00009 0.00034 0.00044 1.81296 A72 1.92763 0.00020 0.00023 0.00051 0.00074 1.92837 A73 1.92652 -0.00006 -0.00016 0.00018 0.00002 1.92655 A74 1.87176 0.00011 -0.00008 0.00061 0.00053 1.87229 A75 1.92563 0.00005 -0.00035 -0.00012 -0.00047 1.92517 A76 2.02636 0.00020 -0.00072 -0.00056 -0.00128 2.02508 A77 1.80960 -0.00010 0.00067 -0.00017 0.00047 1.81007 A78 1.90317 -0.00022 0.00066 0.00004 0.00071 1.90387 A79 1.87907 0.00001 -0.00100 0.00041 -0.00060 1.87847 A80 1.86599 0.00002 -0.00000 -0.00036 -0.00035 1.86563 A81 1.92272 -0.00003 0.00054 0.00023 0.00076 1.92348 A82 2.03006 0.00002 0.00047 -0.00007 0.00039 2.03045 A83 1.85591 0.00002 -0.00017 -0.00006 -0.00020 1.85571 A84 1.90930 -0.00004 0.00019 -0.00013 0.00005 1.90935 A85 1.90454 -0.00001 -0.00030 -0.00013 -0.00043 1.90411 A86 1.91988 0.00048 0.00029 -0.00031 -0.00003 1.91986 A87 1.84689 0.00027 -0.00007 0.00049 0.00042 1.84731 A88 1.95078 -0.00046 -0.00059 -0.00019 -0.00079 1.94999 A89 1.90933 0.00004 0.00024 0.00007 0.00030 1.90963 A90 1.92941 -0.00029 0.00046 0.00011 0.00057 1.92999 A91 1.91044 -0.00002 0.00001 0.00015 0.00016 1.91060 A92 1.91550 0.00041 0.00116 0.00074 0.00189 1.91740 A93 1.85530 0.00009 0.00004 0.00067 0.00072 1.85602 A94 1.92845 -0.00027 0.00021 -0.00056 -0.00035 1.92810 A95 1.91221 0.00001 -0.00031 -0.00010 -0.00042 1.91179 A96 1.94045 -0.00021 -0.00110 -0.00085 -0.00194 1.93850 A97 1.93518 -0.00003 0.00007 -0.00003 0.00004 1.93522 A98 2.07302 -0.00001 -0.00011 -0.00003 -0.00014 2.07288 A99 1.83243 -0.00010 0.00008 0.00000 0.00008 1.83251 A100 1.84569 -0.00012 -0.00033 0.00001 -0.00032 1.84537 A101 2.22837 -0.00008 0.00067 0.00025 0.00093 2.22930 A102 2.17598 0.00019 -0.00090 0.00045 -0.00045 2.17553 A103 2.05409 0.00001 0.00026 0.00005 0.00028 2.05437 A104 2.11385 -0.00000 0.00106 -0.00044 0.00055 2.11440 A105 2.11317 -0.00001 -0.00103 0.00078 -0.00033 2.11285 A106 2.05709 -0.00006 -0.00008 0.00001 -0.00007 2.05702 A107 2.02726 -0.00000 -0.00038 0.00011 -0.00027 2.02699 A108 2.07697 0.00006 -0.00074 0.00066 -0.00008 2.07689 A109 2.07480 -0.00000 -0.00038 -0.00021 -0.00047 2.07434 A110 2.04902 0.00004 -0.00017 0.00007 0.00002 2.04904 A111 2.15847 -0.00004 -0.00015 -0.00036 -0.00039 2.15808 A112 1.94336 0.00005 0.00002 0.00025 0.00027 1.94364 A113 1.95572 0.00005 0.00045 0.00003 0.00048 1.95620 A114 1.89392 -0.00014 0.00003 -0.00030 -0.00028 1.89364 A115 1.91237 0.00010 0.00141 0.00032 0.00172 1.91409 A116 1.94208 0.00005 -0.00023 0.00009 -0.00019 1.94189 A117 1.90259 -0.00009 0.00069 0.00030 0.00102 1.90361 A118 1.85812 0.00009 -0.00007 -0.00014 -0.00022 1.85791 A119 1.91037 0.00014 -0.00086 0.00012 -0.00074 1.90963 A120 1.91022 -0.00008 0.00009 -0.00047 -0.00038 1.90983 A121 2.13813 -0.00019 -0.00014 0.00041 0.00027 2.13840 A122 2.10033 -0.00212 0.00191 -0.00016 0.00174 2.10208 A123 2.11575 -0.00131 0.00073 0.00009 0.00082 2.11657 A124 2.22012 -0.00124 0.00098 0.00055 0.00153 2.22165 A125 1.81142 -0.00006 -0.00013 -0.00015 -0.00029 1.81113 A126 2.01173 0.00007 0.00040 0.00015 0.00055 2.01228 A127 1.78127 0.00002 -0.00016 -0.00047 -0.00063 1.78064 A128 2.02484 0.00007 0.00021 0.00025 0.00046 2.02530 A129 1.77668 0.00001 -0.00012 0.00008 -0.00004 1.77664 A130 2.02306 -0.00011 -0.00027 0.00005 -0.00023 2.02284 A131 2.05111 0.00024 0.00018 -0.00001 0.00017 2.05128 A132 1.85839 -0.00031 -0.00027 0.00001 -0.00026 1.85813 A133 1.72447 -0.00015 0.00121 0.00040 0.00160 1.72607 A134 1.98463 -0.00043 -0.00054 -0.00029 -0.00083 1.98380 A135 2.01751 -0.00057 -0.00087 0.00010 -0.00078 2.01673 A136 1.79311 0.00140 0.00055 -0.00014 0.00041 1.79352 A137 2.04796 0.00001 0.00059 0.00035 0.00094 2.04890 A138 1.75798 0.00084 -0.00012 -0.00062 -0.00074 1.75724 A139 1.72940 0.00048 -0.00000 -0.00011 -0.00011 1.72929 A140 2.07145 -0.00013 0.00065 0.00046 0.00111 2.07256 A141 1.98822 0.00020 -0.00070 -0.00083 -0.00153 1.98669 A142 1.82123 -0.00138 -0.00056 0.00073 0.00017 1.82140 D1 3.12479 -0.00001 0.00055 -0.00029 0.00026 3.12505 D2 -0.03272 -0.00000 0.00040 0.00012 0.00052 -0.03221 D3 3.14121 0.00001 -0.00034 0.00055 0.00021 3.14142 D4 0.01548 0.00000 -0.00019 0.00015 -0.00005 0.01543 D5 -3.10087 -0.00000 -0.00271 -0.00030 -0.00301 -3.10388 D6 0.01861 -0.00003 0.00074 -0.00010 0.00064 0.01926 D7 3.10100 -0.00001 0.00238 -0.00012 0.00226 3.10326 D8 0.22618 0.00001 0.00470 -0.00294 0.00175 0.22793 D9 -0.01907 0.00002 -0.00097 -0.00031 -0.00129 -0.02035 D10 -2.89389 0.00004 0.00134 -0.00314 -0.00180 -2.89569 D11 0.04524 0.00001 -0.00173 0.00052 -0.00121 0.04403 D12 -3.08782 0.00003 -0.00212 -0.00017 -0.00229 -3.09011 D13 3.13298 -0.00004 0.00003 0.00003 0.00006 3.13304 D14 -0.00008 -0.00002 -0.00036 -0.00067 -0.00102 -0.00111 D15 -0.06047 -0.00001 0.00180 -0.00020 0.00160 -0.05888 D16 3.08717 -0.00001 0.00180 0.00065 0.00245 3.08962 D17 -3.13339 0.00004 -0.00048 0.00041 -0.00006 -3.13345 D18 0.01425 0.00004 -0.00048 0.00127 0.00080 0.01505 D19 -0.01114 0.00003 -0.00022 0.00048 0.00026 -0.01088 D20 3.06462 -0.00001 0.00198 -0.00011 0.00187 3.06649 D21 -0.00029 -0.00000 0.00064 -0.00046 0.00018 -0.00011 D22 3.13090 -0.00003 0.00111 0.00038 0.00150 3.13240 D23 0.01063 0.00000 0.00075 0.00058 0.00133 0.01196 D24 2.89571 -0.00007 -0.00117 0.00326 0.00209 2.89780 D25 -3.12237 0.00002 0.00037 -0.00012 0.00024 -3.12213 D26 -0.23729 -0.00006 -0.00156 0.00256 0.00100 -0.23629 D27 0.03457 0.00000 -0.00099 -0.00009 -0.00108 0.03349 D28 -3.11285 0.00000 -0.00099 -0.00092 -0.00191 -3.11475 D29 -2.96435 -0.00002 0.00158 -0.00144 0.00014 -2.96421 D30 -0.34336 -0.00004 -0.00078 0.00008 -0.00070 -0.34406 D31 0.18337 -0.00002 0.00158 -0.00057 0.00101 0.18438 D32 2.80436 -0.00004 -0.00078 0.00095 0.00017 2.80453 D33 0.01543 0.00001 0.00063 0.00030 0.00093 0.01637 D34 3.13675 0.00001 -0.00044 -0.00067 -0.00111 3.13564 D35 -3.11914 0.00002 0.00056 0.00133 0.00189 -3.11726 D36 0.00217 0.00001 -0.00050 0.00035 -0.00015 0.00202 D37 -0.95333 0.00003 0.00056 0.00002 0.00058 -0.95275 D38 1.05174 -0.00001 0.00061 -0.00036 0.00025 1.05199 D39 -3.08824 0.00000 0.00100 -0.00009 0.00092 -3.08732 D40 2.18124 0.00003 0.00063 -0.00101 -0.00037 2.18087 D41 -2.09686 -0.00002 0.00068 -0.00139 -0.00071 -2.09757 D42 0.04634 -0.00000 0.00107 -0.00111 -0.00004 0.04630 D43 3.06684 -0.00002 -0.00120 0.00016 -0.00103 3.06581 D44 -0.00627 -0.00005 -0.00357 -0.00635 -0.00993 -0.01620 D45 -0.05580 -0.00002 -0.00021 0.00107 0.00087 -0.05493 D46 -3.12891 -0.00005 -0.00258 -0.00544 -0.00803 -3.13694 D47 -0.00387 0.00001 -0.00086 0.00093 0.00007 -0.00380 D48 -3.13904 -0.00000 0.00022 0.00099 0.00120 -3.13784 D49 3.13189 0.00002 -0.00053 0.00077 0.00024 3.13212 D50 -0.00328 0.00000 0.00055 0.00083 0.00137 -0.00192 D51 -3.09087 0.00002 0.00051 -0.00184 -0.00133 -3.09220 D52 -0.01773 0.00005 0.00299 0.00462 0.00760 -0.01013 D53 0.05642 0.00001 0.00019 -0.00168 -0.00150 0.05492 D54 3.12956 0.00004 0.00267 0.00478 0.00743 3.13699 D55 -3.14005 -0.00002 -0.00197 -0.00174 -0.00371 3.13942 D56 -0.00196 -0.00014 -0.00284 -0.00376 -0.00660 -0.00855 D57 -0.00493 -0.00001 -0.00305 -0.00180 -0.00485 -0.00978 D58 3.13317 -0.00012 -0.00392 -0.00382 -0.00774 3.12543 D59 -2.16748 0.00002 -0.00051 0.00093 0.00041 -2.16707 D60 2.08669 0.00003 -0.00053 0.00107 0.00055 2.08724 D61 -0.04572 -0.00001 -0.00108 0.00054 -0.00054 -0.04626 D62 0.98094 0.00001 0.00063 0.00099 0.00162 0.98256 D63 -1.04807 0.00002 0.00062 0.00114 0.00175 -1.04631 D64 3.10270 -0.00002 0.00007 0.00061 0.00067 3.10337 D65 -3.12424 -0.00000 0.00061 0.00331 0.00392 -3.12032 D66 -0.02852 -0.00017 -0.00454 -0.00958 -0.01411 -0.04263 D67 0.02074 0.00011 0.00145 0.00527 0.00672 0.02746 D68 3.11646 -0.00006 -0.00369 -0.00762 -0.01132 3.10514 D69 -0.62609 0.00003 0.00362 -0.00024 0.00338 -0.62271 D70 -2.69012 0.00012 0.00366 -0.00013 0.00354 -2.68659 D71 1.53827 -0.00004 0.00408 -0.00059 0.00349 1.54177 D72 1.44713 -0.00002 0.00313 -0.00045 0.00268 1.44981 D73 -0.61690 0.00006 0.00317 -0.00034 0.00284 -0.61407 D74 -2.67169 -0.00009 0.00359 -0.00080 0.00280 -2.66890 D75 -2.81890 0.00007 0.00435 -0.00038 0.00397 -2.81494 D76 1.40025 0.00016 0.00439 -0.00027 0.00412 1.40437 D77 -0.65454 -0.00000 0.00482 -0.00073 0.00408 -0.65046 D78 -1.79268 -0.00005 -0.00168 -0.00028 -0.00196 -1.79463 D79 0.36452 0.00031 -0.00175 -0.00004 -0.00180 0.36273 D80 2.45538 -0.00022 -0.00252 -0.00004 -0.00256 2.45282 D81 2.42634 0.00014 -0.00188 0.00040 -0.00148 2.42486 D82 -1.69965 0.00050 -0.00196 0.00064 -0.00132 -1.70096 D83 0.39121 -0.00003 -0.00272 0.00065 -0.00208 0.38913 D84 0.35550 0.00003 -0.00252 0.00014 -0.00238 0.35312 D85 2.51270 0.00039 -0.00259 0.00037 -0.00222 2.51048 D86 -1.67963 -0.00014 -0.00336 0.00038 -0.00298 -1.68261 D87 -0.82656 0.00010 -0.00048 -0.00033 -0.00080 -0.82736 D88 1.36045 0.00001 -0.00070 -0.00063 -0.00133 1.35913 D89 -2.97593 -0.00004 0.00038 -0.00064 -0.00027 -2.97620 D90 0.62359 -0.00004 0.00405 -0.00047 0.00358 0.62717 D91 -1.47830 -0.00003 0.00390 -0.00125 0.00265 -1.47565 D92 2.80545 -0.00016 0.00443 -0.00018 0.00425 2.80970 D93 2.62114 -0.00006 0.00466 -0.00013 0.00454 2.62568 D94 0.51924 -0.00005 0.00451 -0.00090 0.00362 0.52286 D95 -1.48019 -0.00018 0.00505 0.00017 0.00522 -1.47498 D96 -1.49131 -0.00001 0.00363 -0.00079 0.00285 -1.48847 D97 2.68997 -0.00000 0.00348 -0.00156 0.00192 2.69189 D98 0.69054 -0.00013 0.00401 -0.00049 0.00352 0.69406 D99 -2.93566 0.00003 0.00019 0.00165 0.00185 -2.93380 D100 -0.79952 -0.00010 -0.00058 0.00079 0.00021 -0.79931 D101 1.29318 0.00008 -0.00014 0.00156 0.00141 1.29459 D102 1.34837 -0.00008 -0.00051 0.00132 0.00081 1.34918 D103 -2.79869 -0.00022 -0.00129 0.00046 -0.00083 -2.79952 D104 -0.70598 -0.00003 -0.00085 0.00122 0.00037 -0.70562 D105 -0.79602 0.00013 0.00027 0.00145 0.00173 -0.79429 D106 1.34012 -0.00001 -0.00050 0.00059 0.00009 1.34021 D107 -2.85037 0.00018 -0.00006 0.00135 0.00129 -2.84908 D108 2.18433 0.00015 0.00020 -0.00248 -0.00227 2.18206 D109 -1.98202 0.00016 0.00116 -0.00215 -0.00100 -1.98302 D110 0.04402 0.00012 -0.00032 -0.00229 -0.00261 0.04141 D111 2.79399 0.00008 -0.00224 0.00056 -0.00168 2.79231 D112 0.65965 -0.00017 -0.00147 0.00002 -0.00145 0.65820 D113 -1.42694 0.00006 -0.00236 0.00041 -0.00195 -1.42889 D114 -1.43313 -0.00010 -0.00218 -0.00010 -0.00228 -1.43541 D115 2.71572 -0.00035 -0.00142 -0.00064 -0.00205 2.71367 D116 0.62913 -0.00012 -0.00230 -0.00025 -0.00255 0.62658 D117 0.71736 0.00001 -0.00216 0.00036 -0.00180 0.71557 D118 -1.41697 -0.00025 -0.00139 -0.00018 -0.00157 -1.41854 D119 2.77962 -0.00002 -0.00227 0.00021 -0.00207 2.77755 D120 1.25317 0.00003 -0.00459 -0.00034 -0.00493 1.24825 D121 -0.92567 0.00024 -0.00479 0.00038 -0.00441 -0.93008 D122 -2.92855 0.00002 -0.00504 -0.00012 -0.00516 -2.93370 D123 1.93508 0.00007 -0.00690 -0.00114 -0.00804 1.92705 D124 -0.15710 0.00002 -0.00644 -0.00094 -0.00738 -0.16448 D125 -2.28767 0.00004 -0.00686 -0.00069 -0.00755 -2.29522 D126 -2.23219 0.00010 -0.00674 -0.00010 -0.00684 -2.23903 D127 1.95881 0.00005 -0.00628 0.00009 -0.00619 1.95262 D128 -0.17176 0.00008 -0.00670 0.00035 -0.00636 -0.17811 D129 -0.19528 -0.00001 -0.00785 -0.00033 -0.00818 -0.20345 D130 -2.28746 -0.00006 -0.00739 -0.00014 -0.00753 -2.29499 D131 1.86516 -0.00004 -0.00781 0.00012 -0.00769 1.85746 D132 1.51063 -0.00008 -0.00374 0.00272 -0.00102 1.50960 D133 -0.68560 0.00000 -0.00378 0.00193 -0.00183 -0.68742 D134 -2.63924 -0.00000 -0.00319 0.00220 -0.00101 -2.64024 D135 0.95463 0.00015 -0.00244 -0.00138 -0.00381 0.95081 D136 3.07316 0.00016 -0.00301 -0.00189 -0.00490 3.06826 D137 -1.07873 -0.00030 -0.00279 -0.00185 -0.00465 -1.08338 D138 -1.19160 -0.00009 -0.00320 -0.00133 -0.00454 -1.19615 D139 0.92693 -0.00008 -0.00378 -0.00184 -0.00563 0.92130 D140 3.05822 -0.00055 -0.00356 -0.00181 -0.00538 3.05285 D141 3.02437 0.00004 -0.00335 -0.00132 -0.00466 3.01971 D142 -1.14028 0.00005 -0.00392 -0.00183 -0.00575 -1.14603 D143 0.99101 -0.00041 -0.00370 -0.00180 -0.00550 0.98551 D144 -2.04543 -0.00020 -0.00040 -0.00062 -0.00101 -2.04645 D145 -0.00081 -0.00009 0.00138 -0.00089 0.00048 -0.00032 D146 2.14651 -0.00019 0.00059 -0.00096 -0.00038 2.14614 D147 -2.71492 -0.00011 -0.00188 -0.00282 -0.00469 -2.71961 D148 1.45988 -0.00018 -0.00277 -0.00313 -0.00590 1.45398 D149 -0.66732 0.00014 -0.00176 -0.00204 -0.00380 -0.67112 D150 1.44285 -0.00003 -0.00138 -0.00191 -0.00329 1.43956 D151 -0.66554 -0.00010 -0.00227 -0.00223 -0.00449 -0.67003 D152 -2.79274 0.00021 -0.00126 -0.00113 -0.00240 -2.79513 D153 -0.58297 -0.00011 -0.00176 -0.00259 -0.00435 -0.58732 D154 -2.69136 -0.00018 -0.00265 -0.00290 -0.00556 -2.69692 D155 1.46463 0.00014 -0.00165 -0.00181 -0.00346 1.46117 D156 -1.39994 -0.00001 -0.00339 -0.00073 -0.00411 -1.40405 D157 0.63186 0.00003 -0.00335 -0.00099 -0.00433 0.62754 D158 2.75901 -0.00003 -0.00295 -0.00069 -0.00363 2.75538 D159 -3.06104 -0.00003 0.00297 0.00644 0.00941 -3.05163 D160 0.39418 0.00005 0.00554 0.00318 0.00873 0.40291 D161 -0.89809 0.00013 0.00219 0.00676 0.00896 -0.88913 D162 2.55713 0.00021 0.00477 0.00351 0.00828 2.56541 D163 1.13698 -0.00003 0.00306 0.00621 0.00927 1.14625 D164 -1.69099 0.00005 0.00564 0.00296 0.00859 -1.68240 D165 1.66432 0.00003 0.00057 0.00079 0.00136 1.66569 D166 -0.39855 0.00013 0.00055 0.00074 0.00130 -0.39726 D167 -2.56745 0.00007 0.00068 0.00148 0.00216 -2.56529 D168 -3.12775 -0.00006 -0.00654 0.00038 -0.00616 -3.13391 D169 0.08465 -0.00009 -0.00906 -0.00632 -0.01538 0.06926 D170 -1.02854 -0.00002 -0.00753 0.00060 -0.00694 -1.03548 D171 2.18386 -0.00005 -0.01005 -0.00610 -0.01617 2.16769 D172 1.07368 -0.00002 -0.00728 0.00037 -0.00689 1.06679 D173 -1.99711 -0.00005 -0.00980 -0.00633 -0.01612 -2.01323 D174 1.74537 -0.00007 0.00523 0.00101 0.00625 1.75162 D175 -0.28599 -0.00008 0.00624 0.00044 0.00668 -0.27931 D176 -2.49146 -0.00008 0.00565 0.00064 0.00630 -2.48516 D177 2.70085 0.00078 -0.00135 -0.00002 -0.00137 2.69948 D178 0.65125 0.00062 -0.00108 -0.00017 -0.00125 0.65000 D179 -1.50419 0.00136 -0.00081 -0.00005 -0.00086 -1.50505 D180 -2.12657 -0.00023 0.00861 0.00634 0.01495 -2.11161 D181 -0.06390 -0.00020 0.00848 0.00685 0.01533 -0.04857 D182 2.07272 -0.00067 0.00780 0.00551 0.01331 2.08603 D183 2.73368 0.00007 0.00131 0.00111 0.00243 2.73611 D184 0.50027 -0.00003 0.00088 0.00081 0.00169 0.50196 D185 -1.70773 0.00006 0.00110 0.00101 0.00210 -1.70563 D186 -1.54293 -0.00008 -0.00293 -0.00296 -0.00590 -1.54883 D187 0.68235 0.00001 -0.00238 -0.00272 -0.00510 0.67726 D188 2.89502 -0.00008 -0.00269 -0.00244 -0.00513 2.88989 D189 1.27300 0.00013 0.00760 -0.00180 0.00579 1.27879 D190 -0.97544 0.00081 0.00844 -0.00140 0.00705 -0.96839 D191 -2.82846 -0.00057 0.00750 -0.00139 0.00611 -2.82236 D192 -0.17952 -0.00013 -0.00485 -0.00756 -0.01241 -0.19193 D193 -2.45511 -0.00067 -0.00602 -0.00788 -0.01391 -2.46902 D194 1.96751 0.00046 -0.00541 -0.00848 -0.01389 1.95362 D195 -3.05474 0.00016 -0.00183 -0.00107 -0.00290 -3.05763 D196 -1.18599 0.00010 -0.00205 -0.00134 -0.00339 -1.18938 D197 1.02783 0.00013 -0.00205 -0.00093 -0.00298 1.02485 D198 1.72708 0.00024 0.00128 0.00179 0.00308 1.73016 D199 -0.55946 0.00050 0.00169 0.00203 0.00371 -0.55575 D200 -2.75270 0.00048 0.00271 0.00218 0.00488 -2.74781 D201 2.80549 0.00003 -0.00063 -0.00044 -0.00108 2.80441 D202 0.54481 -0.00062 -0.00178 -0.00070 -0.00247 0.54234 D203 -1.69086 0.00045 -0.00081 -0.00057 -0.00138 -1.69223 D204 -2.65329 0.00003 0.00073 0.00204 0.00277 -2.65052 D205 -0.44817 -0.00009 0.00134 0.00236 0.00369 -0.44447 D206 1.72356 0.00006 0.00053 0.00194 0.00247 1.72603 D207 -2.97784 -0.00071 -0.00777 -0.00660 -0.01437 -2.99221 D208 -0.78867 -0.00028 -0.00741 -0.00667 -0.01409 -0.80275 D209 1.49688 -0.00143 -0.00752 -0.00608 -0.01360 1.48329 Item Value Threshold Converged? Maximum Force 0.002117 0.002500 YES RMS Force 0.000263 0.001667 YES Maximum Displacement 0.125069 0.010000 NO RMS Displacement 0.026776 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.242360 -4.449642 -3.890893 2 1 0 -1.802834 -0.615322 1.268635 3 1 0 7.407008 0.343014 3.456320 4 1 0 5.169679 0.602123 2.541253 5 1 0 6.154966 -1.524526 -0.937444 6 1 0 9.140825 -0.215569 1.648091 7 1 0 8.610668 -1.710758 2.394575 8 1 0 -5.725307 1.441278 0.862480 9 1 0 2.858284 0.809590 2.569644 10 1 0 -4.077676 -0.243689 1.347986 11 1 0 3.429791 -1.469601 2.027379 12 1 0 -4.824168 1.917495 -1.754131 13 1 0 1.889416 1.100921 -0.313231 14 1 0 -4.416553 -1.367254 -1.480367 15 1 0 4.120897 -0.837700 -0.664645 16 1 0 -4.230077 3.442346 0.091175 17 1 0 -3.162497 2.219315 0.826781 18 1 0 3.339287 3.204598 1.313145 19 1 0 1.584995 2.970539 1.541677 20 1 0 1.756388 -4.532758 -1.933449 21 1 0 1.742514 -3.379287 -0.633533 22 1 0 10.531944 -2.773064 -0.758678 23 1 0 10.287424 -1.941337 0.744953 24 1 0 -7.262264 0.243698 -0.222801 25 1 0 0.407788 0.706694 1.395237 26 1 0 1.258182 -1.590850 0.743969 27 6 0 -1.851401 -3.951863 -3.006131 28 6 0 -1.671836 -1.343683 0.482469 29 6 0 -0.839838 -2.808047 -0.831312 30 6 0 -2.113241 -2.543956 -1.331356 31 6 0 -0.044965 -3.705768 -1.580726 32 6 0 7.169190 -0.110406 2.498682 33 6 0 5.929918 0.036848 2.016316 34 6 0 6.474672 -1.154818 0.030711 35 6 0 7.750853 -1.357314 0.426048 36 6 0 8.617765 -2.092539 -0.528796 37 6 0 8.257178 -0.867526 1.773024 38 6 0 -5.437104 0.818635 0.003579 39 6 0 2.327825 0.420323 1.686615 40 6 0 -4.698726 -0.463726 0.473022 41 6 0 3.036937 -0.863180 1.200491 42 6 0 -4.358015 1.503408 -0.855718 43 6 0 2.580932 1.364537 0.499253 44 6 0 -3.829769 -0.818720 -0.738392 45 6 0 4.182583 -0.319162 0.297117 46 6 0 -3.578317 2.589652 -0.115935 47 6 0 2.421514 2.831877 0.852027 48 7 0 -2.680927 -3.080681 -2.413614 49 7 0 -0.598580 -4.283144 -2.667953 50 7 0 -0.591448 -2.052896 0.305676 51 7 0 -2.656150 -1.595493 -0.464837 52 7 0 5.525630 -0.503589 0.787036 53 7 0 1.229735 -4.008869 -1.247934 54 7 0 9.914232 -2.292541 -0.121838 55 8 0 -7.241765 -3.036597 1.853634 56 8 0 -6.013242 -1.285701 3.192925 57 8 0 -1.058530 1.454267 -2.269481 58 8 0 1.355595 5.533886 -1.652646 59 8 0 8.228045 -2.514159 -1.618392 60 8 0 -7.819808 -0.523824 1.447559 61 8 0 -0.710816 1.730289 0.327979 62 8 0 0.208713 5.039769 0.662106 63 8 0 -3.434763 0.462131 -1.261826 64 8 0 3.926695 1.085617 0.121600 65 8 0 -6.540112 0.533727 -0.818264 66 8 0 0.976420 0.218772 2.024299 67 8 0 2.173182 -1.619998 0.375367 68 8 0 -5.526977 -1.592839 0.771443 69 8 0 -2.514035 3.099607 -0.940908 70 8 0 2.206825 3.636664 -0.341632 71 8 0 -0.094723 3.535190 -1.465017 72 15 0 -6.760351 -1.510652 1.789025 73 15 0 -1.077867 2.368728 -0.965065 74 15 0 0.878821 4.492342 -0.533149 75 1 0 -7.993651 -3.196185 1.258525 76 1 0 -6.624780 -0.992143 3.889513 77 1 0 -1.834512 0.850941 -2.239082 78 1 0 0.977583 6.409508 -1.466901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0824156 0.0296151 0.0249375 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7620.0783782777 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65121357 A.U. after 10 cycles Convg = 0.6737D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001598065 RMS 0.000189578 Step number 84 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 7.69D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.23446 0.00140 0.00273 0.00341 0.00437 Eigenvalues --- 0.00503 0.00656 0.00738 0.00890 0.00939 Eigenvalues --- 0.01098 0.01206 0.01318 0.01483 0.01571 Eigenvalues --- 0.01636 0.01874 0.01966 0.02018 0.02090 Eigenvalues --- 0.02128 0.02230 0.02254 0.02329 0.02336 Eigenvalues --- 0.02417 0.02492 0.02586 0.02610 0.02666 Eigenvalues --- 0.02703 0.02885 0.02920 0.03037 0.03202 Eigenvalues --- 0.03252 0.03430 0.03561 0.03677 0.03741 Eigenvalues --- 0.03902 0.03968 0.04161 0.04383 0.04511 Eigenvalues --- 0.04832 0.04889 0.04968 0.05055 0.05164 Eigenvalues --- 0.05236 0.05315 0.05369 0.05469 0.05500 Eigenvalues --- 0.05677 0.05757 0.05797 0.05833 0.05910 Eigenvalues --- 0.06046 0.06117 0.06196 0.06408 0.06646 Eigenvalues --- 0.06802 0.07122 0.07148 0.07249 0.07738 Eigenvalues --- 0.08105 0.08519 0.08616 0.08775 0.08945 Eigenvalues --- 0.10001 0.10397 0.11106 0.11153 0.11813 Eigenvalues --- 0.12048 0.12117 0.12890 0.13647 0.14240 Eigenvalues --- 0.14402 0.14631 0.14836 0.15041 0.15203 Eigenvalues --- 0.15376 0.15542 0.15723 0.15865 0.15946 Eigenvalues --- 0.15975 0.15989 0.16001 0.16014 0.16045 Eigenvalues --- 0.16057 0.16086 0.16158 0.16507 0.16700 Eigenvalues --- 0.16880 0.17291 0.17553 0.17977 0.18616 Eigenvalues --- 0.18995 0.19362 0.20039 0.20335 0.20458 Eigenvalues --- 0.20651 0.21010 0.21261 0.21577 0.21895 Eigenvalues --- 0.22224 0.22539 0.22729 0.23316 0.23437 Eigenvalues --- 0.23569 0.23650 0.23965 0.24459 0.24927 Eigenvalues --- 0.24987 0.25100 0.25152 0.25247 0.25650 Eigenvalues --- 0.25681 0.25839 0.26332 0.27066 0.27483 Eigenvalues --- 0.27651 0.27990 0.28262 0.28933 0.29595 Eigenvalues --- 0.30306 0.33809 0.33874 0.33953 0.34070 Eigenvalues --- 0.34131 0.34187 0.34246 0.34308 0.34317 Eigenvalues --- 0.34336 0.34387 0.34466 0.34478 0.34507 Eigenvalues --- 0.34694 0.34809 0.36615 0.37162 0.37540 Eigenvalues --- 0.38142 0.38687 0.39672 0.39918 0.39993 Eigenvalues --- 0.40869 0.41759 0.42796 0.43220 0.43720 Eigenvalues --- 0.44122 0.44412 0.45104 0.48153 0.48425 Eigenvalues --- 0.48568 0.49241 0.49706 0.50175 0.50872 Eigenvalues --- 0.50947 0.51252 0.51421 0.51962 0.52718 Eigenvalues --- 0.52981 0.53239 0.53501 0.55196 0.55510 Eigenvalues --- 0.56048 0.56378 0.57089 0.57821 0.57949 Eigenvalues --- 0.60705 0.60901 0.61167 0.62253 0.62331 Eigenvalues --- 0.63623 0.65570 0.71763 0.73991 0.76718 Eigenvalues --- 0.76855 0.77621 0.78621 0.85900 0.88028 Eigenvalues --- 0.94087 0.94900 0.95692 0.96728 0.98947 Eigenvalues --- 0.99482 1.00152 1.00640 1.01090 1.03385 Eigenvalues --- 2.07558 5.04038 19.886951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.234461 Eigenvector: 1 R1 0.00784 R2 0.00162 R3 0.01081 R4 0.01335 R5 0.00576 R6 -0.00444 R7 0.00221 R8 -0.00512 R9 0.01542 R10 -0.00284 R11 -0.00547 R12 0.00284 R13 -0.00103 R14 -0.00234 R15 0.00155 R16 0.00051 R17 -0.00235 R18 0.00214 R19 -0.00122 R20 0.00467 R21 0.00926 R22 0.01017 R23 0.00966 R24 0.00338 R25 0.00951 R26 0.01792 R27 -0.00109 R28 -0.00313 R29 -0.00030 R30 -0.00789 R31 0.00085 R32 0.01227 R33 0.00801 R34 -0.00234 R35 0.01032 R36 -0.00158 R37 -0.00555 R38 -0.00561 R39 0.00076 R40 0.00615 R41 0.00145 R42 0.01736 R43 0.00139 R44 -0.00110 R45 0.01478 R46 -0.00495 R47 -0.01731 R48 0.01678 R49 -0.00146 R50 0.02778 R51 -0.01086 R52 0.04824 R53 -0.01985 R54 0.01952 R55 -0.00194 R56 -0.02044 R57 0.01874 R58 0.00062 R59 0.03489 R60 0.01211 R61 -0.00320 R62 0.00708 R63 0.01736 R64 -0.00100 R65 0.02783 R66 -0.03050 R67 -0.00025 R68 0.00835 R69 0.01150 R70 0.01149 R71 -0.00728 R72 -0.01049 R73 0.01689 R74 0.00941 R75 0.00854 R76 0.00751 R77 0.00578 R78 -0.02809 R79 -0.00531 R80 0.01828 R81 0.01968 R82 -0.06020 A1 0.00037 A2 0.00169 A3 -0.00136 A4 0.00888 A5 -0.01394 A6 0.00607 A7 -0.01113 A8 -0.00548 A9 0.01905 A10 0.01076 A11 0.00345 A12 -0.01432 A13 0.00086 A14 0.01194 A15 -0.01291 A16 0.00042 A17 -0.00192 A18 0.00155 A19 -0.00384 A20 -0.00654 A21 0.01065 A22 -0.01890 A23 0.01765 A24 0.00136 A25 -0.00732 A26 0.00549 A27 0.00190 A28 -0.00559 A29 0.00493 A30 0.00067 A31 -0.00227 A32 0.00365 A33 0.00298 A34 -0.00250 A35 0.00231 A36 -0.00400 A37 0.00498 A38 0.01325 A39 -0.00553 A40 0.00047 A41 -0.02447 A42 0.01250 A43 -0.01535 A44 -0.02158 A45 0.05069 A46 0.01780 A47 -0.00653 A48 -0.02971 A49 -0.02569 A50 -0.01681 A51 -0.00466 A52 0.01810 A53 0.03043 A54 -0.00169 A55 0.00228 A56 0.01275 A57 -0.00775 A58 0.01934 A59 -0.02700 A60 0.00203 A61 -0.00693 A62 -0.01905 A63 0.01335 A64 0.00396 A65 -0.00198 A66 0.01222 A67 0.02601 A68 0.01390 A69 -0.00330 A70 -0.00461 A71 -0.00790 A72 -0.02478 A73 0.01398 A74 0.00151 A75 -0.02969 A76 -0.04905 A77 0.00102 A78 0.06219 A79 0.02663 A80 0.01777 A81 -0.01575 A82 -0.00404 A83 -0.02060 A84 -0.00487 A85 0.00134 A86 -0.01037 A87 -0.04102 A88 0.01736 A89 0.01899 A90 0.01066 A91 -0.00135 A92 -0.01867 A93 0.05236 A94 0.04909 A95 -0.01881 A96 -0.06264 A97 -0.00240 A98 0.00467 A99 -0.00030 A100 -0.00440 A101 0.01852 A102 -0.00944 A103 -0.01470 A104 -0.02371 A105 0.03676 A106 0.00788 A107 -0.00005 A108 0.02397 A109 0.00254 A110 0.00177 A111 0.00037 A112 -0.00669 A113 -0.00964 A114 0.00330 A115 -0.00212 A116 0.00032 A117 0.03385 A118 -0.01595 A119 0.02939 A120 -0.07163 A121 -0.00024 A122 0.04252 A123 -0.08011 A124 -0.04100 A125 -0.02125 A126 0.00385 A127 0.02075 A128 0.01255 A129 -0.00317 A130 -0.01337 A131 0.01480 A132 -0.03682 A133 -0.01906 A134 0.03250 A135 -0.02618 A136 0.02934 A137 -0.00919 A138 0.05802 A139 0.03140 A140 -0.00848 A141 0.04761 A142 -0.12373 D1 -0.02534 D2 0.03287 D3 0.02813 D4 -0.02989 D5 -0.01696 D6 0.04429 D7 0.04127 D8 0.02515 D9 -0.01867 D10 -0.03479 D11 -0.01309 D12 0.00177 D13 0.02817 D14 0.04303 D15 0.01729 D16 0.03580 D17 -0.03400 D18 -0.01549 D19 -0.05384 D20 -0.00492 D21 -0.01003 D22 -0.02805 D23 -0.01552 D24 0.00539 D25 -0.00069 D26 0.02022 D27 0.00155 D28 -0.01618 D29 -0.05783 D30 0.00661 D31 -0.03913 D32 0.02531 D33 -0.00331 D34 0.01224 D35 -0.01072 D36 0.00482 D37 -0.01205 D38 -0.01411 D39 -0.01558 D40 -0.00462 D41 -0.00668 D42 -0.00815 D43 0.01452 D44 0.04458 D45 -0.00002 D46 0.03004 D47 -0.02024 D48 -0.03060 D49 0.00518 D50 -0.00518 D51 0.02484 D52 -0.00737 D53 0.00013 D54 -0.03208 D55 0.00520 D56 0.00583 D57 0.01565 D58 0.01628 D59 0.00438 D60 0.00392 D61 0.00827 D62 -0.00661 D63 -0.00707 D64 -0.00271 D65 -0.03392 D66 0.05292 D67 -0.03456 D68 0.05228 D69 -0.01668 D70 0.00475 D71 -0.02098 D72 0.00116 D73 0.02260 D74 -0.00314 D75 0.00549 D76 0.02692 D77 0.00119 D78 -0.00196 D79 -0.02925 D80 -0.01306 D81 -0.01396 D82 -0.04125 D83 -0.02506 D84 0.00832 D85 -0.01897 D86 -0.00278 D87 0.04544 D88 0.02876 D89 0.02382 D90 -0.01312 D91 -0.04173 D92 -0.04245 D93 -0.03470 D94 -0.06331 D95 -0.06403 D96 -0.06249 D97 -0.09110 D98 -0.09182 D99 0.04994 D100 0.08349 D101 0.04590 D102 0.06687 D103 0.10042 D104 0.06283 D105 0.07862 D106 0.11217 D107 0.07457 D108 0.19605 D109 0.20833 D110 0.20572 D111 0.03967 D112 0.06297 D113 0.01220 D114 0.01203 D115 0.03533 D116 -0.01544 D117 0.05622 D118 0.07953 D119 0.02875 D120 0.02870 D121 0.04421 D122 0.00481 D123 0.05721 D124 0.01684 D125 0.04161 D126 0.07821 D127 0.03784 D128 0.06261 D129 0.05763 D130 0.01726 D131 0.04203 D132 -0.05645 D133 -0.03349 D134 -0.04412 D135 -0.09614 D136 -0.08998 D137 -0.04609 D138 -0.07534 D139 -0.06918 D140 -0.02530 D141 -0.08369 D142 -0.07753 D143 -0.03365 D144 0.01452 D145 0.01210 D146 0.02267 D147 -0.11263 D148 -0.13042 D149 -0.09772 D150 -0.15312 D151 -0.17091 D152 -0.13821 D153 -0.12382 D154 -0.14161 D155 -0.10891 D156 -0.03595 D157 -0.01148 D158 -0.03463 D159 0.10132 D160 0.08048 D161 0.08646 D162 0.06562 D163 0.10153 D164 0.08069 D165 0.00879 D166 0.00602 D167 0.03049 D168 -0.08652 D169 -0.05360 D170 -0.04152 D171 -0.00861 D172 -0.07528 D173 -0.04237 D174 -0.02016 D175 -0.03214 D176 -0.01068 D177 0.08452 D178 0.09574 D179 0.05372 D180 0.08408 D181 0.10197 D182 0.10950 D183 -0.01468 D184 -0.01679 D185 -0.01771 D186 0.02175 D187 0.01829 D188 0.00664 D189 -0.01481 D190 -0.03816 D191 -0.05371 D192 0.12654 D193 0.09523 D194 0.20352 D195 -0.10800 D196 -0.12556 D197 -0.12033 D198 -0.06343 D199 -0.07749 D200 -0.08480 D201 -0.17322 D202 -0.20537 D203 -0.15312 D204 -0.08128 D205 -0.09082 D206 -0.04403 D207 0.07745 D208 0.11126 D209 0.03465 Cosine: 0.430 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.80622 -0.32939 -0.52845 -0.19898 0.26073 DIIS coeff's: 0.07232 -0.07614 0.01403 -0.00362 -0.01858 DIIS coeff's: 0.00185 Cosine: 0.567 > 0.500 Length: 1.832 GDIIS step was calculated using 11 of the last 84 vectors. Iteration 1 RMS(Cart)= 0.03239177 RMS(Int)= 0.00013419 Iteration 2 RMS(Cart)= 0.00032008 RMS(Int)= 0.00003734 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05576 0.00007 0.00002 0.00005 0.00007 2.05582 R2 2.04031 -0.00000 0.00012 -0.00001 0.00011 2.04042 R3 2.05209 0.00012 0.00011 0.00006 0.00017 2.05226 R4 2.04672 0.00011 -0.00011 0.00005 -0.00006 2.04666 R5 2.04948 0.00010 -0.00016 0.00019 0.00003 2.04951 R6 2.08854 0.00004 0.00027 0.00018 0.00045 2.08899 R7 2.08926 -0.00002 -0.00019 -0.00004 -0.00023 2.08902 R8 2.07737 0.00006 0.00010 0.00005 0.00015 2.07752 R9 2.08098 0.00004 -0.00005 0.00016 0.00011 2.08109 R10 2.06982 -0.00004 -0.00001 0.00001 -0.00001 2.06981 R11 2.07511 0.00007 0.00026 -0.00017 0.00009 2.07520 R12 2.06656 0.00004 0.00013 -0.00009 0.00004 2.06660 R13 2.07682 -0.00002 -0.00046 0.00004 -0.00042 2.07641 R14 2.06641 -0.00004 -0.00011 -0.00003 -0.00014 2.06627 R15 2.06808 -0.00002 -0.00007 0.00005 -0.00002 2.06807 R16 2.06558 0.00006 0.00006 0.00003 0.00009 2.06567 R17 2.06903 -0.00002 0.00027 -0.00007 0.00020 2.06923 R18 2.06479 -0.00002 -0.00007 0.00002 -0.00006 2.06473 R19 2.06543 0.00001 -0.00005 -0.00009 -0.00014 2.06529 R20 1.91017 0.00011 0.00014 0.00002 0.00017 1.91034 R21 1.92419 0.00011 0.00011 0.00006 0.00017 1.92435 R22 1.90669 0.00009 0.00002 0.00008 0.00010 1.90679 R23 1.90285 0.00009 0.00007 0.00008 0.00014 1.90300 R24 1.85174 0.00006 -0.00006 -0.00002 -0.00008 1.85165 R25 1.84878 0.00005 -0.00023 0.00010 -0.00012 1.84865 R26 1.86494 -0.00003 0.00006 0.00008 0.00014 1.86508 R27 2.53403 -0.00004 0.00016 -0.00009 0.00007 2.53410 R28 2.53087 0.00002 0.00010 -0.00005 0.00004 2.53092 R29 2.46497 0.00012 -0.00028 0.00011 -0.00016 2.46481 R30 2.62507 0.00004 0.00033 -0.00006 0.00027 2.62534 R31 2.63300 0.00010 -0.00010 -0.00004 -0.00014 2.63286 R32 2.67204 0.00006 -0.00049 0.00028 -0.00022 2.67182 R33 2.62168 -0.00009 -0.00039 -0.00002 -0.00041 2.62127 R34 2.52236 0.00003 0.00002 0.00003 0.00005 2.52241 R35 2.63560 0.00003 0.00036 -0.00003 0.00033 2.63593 R36 2.55072 -0.00006 0.00015 -0.00009 0.00006 2.55078 R37 2.55462 0.00011 0.00038 -0.00032 0.00006 2.55468 R38 2.52839 -0.00001 0.00005 0.00002 0.00007 2.52846 R39 2.85563 0.00009 -0.00028 0.00022 -0.00008 2.85556 R40 2.65010 -0.00011 0.00012 -0.00023 -0.00010 2.65000 R41 2.55353 -0.00002 0.00013 0.00004 0.00017 2.55370 R42 2.60262 0.00012 -0.00037 -0.00012 -0.00048 2.60214 R43 2.80535 -0.00016 0.00047 -0.00001 0.00047 2.80582 R44 2.87251 -0.00002 -0.00022 0.00004 -0.00019 2.87232 R45 2.59550 0.00032 -0.00034 0.00031 -0.00003 2.59546 R46 2.32741 -0.00005 0.00001 -0.00006 -0.00005 2.32735 R47 2.93366 0.00012 0.00051 0.00023 0.00074 2.93441 R48 2.91026 0.00001 -0.00111 0.00021 -0.00090 2.90936 R49 2.65453 -0.00012 0.00036 -0.00040 -0.00004 2.65449 R50 2.91933 0.00003 -0.00078 0.00015 -0.00062 2.91871 R51 2.90639 -0.00005 0.00050 -0.00035 0.00015 2.90654 R52 2.65972 0.00007 0.00025 0.00008 0.00033 2.66005 R53 2.89605 -0.00003 0.00008 -0.00025 -0.00018 2.89588 R54 2.70564 -0.00010 -0.00143 -0.00009 -0.00152 2.70412 R55 2.94248 0.00013 0.00012 -0.00018 -0.00006 2.94243 R56 2.67226 0.00006 0.00065 0.00011 0.00077 2.67303 R57 2.88772 -0.00003 0.00067 0.00037 0.00104 2.88876 R58 2.73950 0.00006 0.00025 0.00016 0.00041 2.73991 R59 2.86775 0.00010 -0.00045 -0.00007 -0.00052 2.86723 R60 2.69344 -0.00001 0.00002 0.00021 0.00022 2.69366 R61 2.70936 0.00019 -0.00034 0.00007 -0.00027 2.70909 R62 2.71923 0.00017 0.00065 0.00017 0.00082 2.72005 R63 2.72397 0.00009 0.00028 0.00041 0.00069 2.72466 R64 2.71864 0.00023 -0.00046 -0.00010 -0.00057 2.71807 R65 2.72103 -0.00053 -0.00141 -0.00048 -0.00189 2.71914 R66 2.75057 -0.00012 0.00098 -0.00003 0.00095 2.75152 R67 3.02618 -0.00003 0.00024 0.00004 0.00029 3.02647 R68 1.83698 0.00016 -0.00014 0.00013 -0.00001 1.83697 R69 3.03518 0.00013 -0.00023 0.00014 -0.00009 3.03509 R70 1.83740 0.00007 -0.00013 0.00011 -0.00003 1.83738 R71 3.01061 -0.00036 -0.00042 -0.00004 -0.00047 3.01014 R72 1.85836 -0.00028 0.00090 -0.00008 0.00082 1.85918 R73 3.02675 -0.00014 -0.00101 -0.00012 -0.00114 3.02561 R74 1.83616 -0.00008 -0.00023 0.00008 -0.00015 1.83601 R75 2.81111 0.00007 -0.00039 0.00007 -0.00033 2.81078 R76 2.81201 0.00019 0.00022 0.00026 0.00048 2.81249 R77 2.78846 0.00000 -0.00022 0.00003 -0.00020 2.78826 R78 3.02559 0.00011 0.00106 0.00022 0.00128 3.02687 R79 3.04554 -0.00012 0.00019 0.00026 0.00045 3.04598 R80 3.00725 -0.00057 -0.00102 -0.00053 -0.00155 3.00571 R81 3.03368 -0.00007 -0.00242 -0.00024 -0.00266 3.03102 R82 3.12366 -0.00003 0.00264 0.00079 0.00343 3.12708 A1 2.02009 -0.00002 -0.00013 -0.00002 -0.00015 2.01993 A2 2.01348 -0.00001 -0.00011 -0.00000 -0.00011 2.01337 A3 2.24952 0.00003 0.00024 0.00003 0.00027 2.24979 A4 2.17240 -0.00005 -0.00036 -0.00008 -0.00044 2.17196 A5 2.13278 -0.00002 0.00030 0.00020 0.00050 2.13328 A6 1.97785 0.00007 0.00011 -0.00013 -0.00002 1.97783 A7 2.03074 -0.00005 0.00076 -0.00025 0.00051 2.03125 A8 1.93327 0.00006 0.00007 0.00008 0.00015 1.93342 A9 2.31760 -0.00001 -0.00083 0.00019 -0.00063 2.31697 A10 2.21865 0.00001 -0.00048 0.00015 -0.00033 2.21832 A11 1.83556 0.00000 0.00006 -0.00011 -0.00005 1.83551 A12 2.22895 -0.00002 0.00044 -0.00005 0.00039 2.22933 A13 2.05773 0.00002 -0.00026 0.00011 -0.00015 2.05758 A14 2.14355 -0.00002 -0.00023 0.00024 0.00002 2.14357 A15 2.08189 -0.00000 0.00048 -0.00035 0.00013 2.08202 A16 2.06556 0.00009 0.00011 0.00005 0.00016 2.06573 A17 2.06577 -0.00002 -0.00017 -0.00006 -0.00023 2.06554 A18 2.15183 -0.00007 0.00005 0.00001 0.00005 2.15188 A19 2.13277 -0.00007 0.00013 0.00032 0.00043 2.13320 A20 2.00824 -0.00001 0.00004 -0.00033 -0.00030 2.00794 A21 2.14199 0.00008 -0.00020 -0.00000 -0.00018 2.14181 A22 2.08116 -0.00006 -0.00034 0.00009 -0.00026 2.08090 A23 2.03564 0.00007 0.00036 -0.00014 0.00020 2.03584 A24 2.16637 -0.00001 -0.00002 0.00006 0.00006 2.16643 A25 2.02367 -0.00003 -0.00004 -0.00020 -0.00024 2.02344 A26 2.12416 -0.00000 -0.00007 -0.00003 -0.00011 2.12405 A27 2.13533 0.00003 0.00010 0.00023 0.00033 2.13566 A28 2.01835 -0.00003 -0.00016 -0.00005 -0.00021 2.01814 A29 2.15771 0.00003 -0.00014 -0.00002 -0.00016 2.15754 A30 2.10711 0.00000 0.00029 0.00007 0.00036 2.10747 A31 1.83157 -0.00002 -0.00037 -0.00010 -0.00047 1.83110 A32 1.91174 -0.00004 -0.00097 -0.00028 -0.00124 1.91049 A33 1.93502 0.00004 0.00033 0.00025 0.00059 1.93561 A34 1.92023 0.00001 0.00073 0.00036 0.00109 1.92132 A35 1.93791 -0.00002 0.00009 -0.00016 -0.00006 1.93785 A36 1.92532 0.00002 0.00015 -0.00007 0.00006 1.92538 A37 1.93510 -0.00006 -0.00041 -0.00049 -0.00090 1.93420 A38 1.94744 0.00002 -0.00057 0.00002 -0.00054 1.94690 A39 1.94565 -0.00001 -0.00043 0.00024 -0.00019 1.94546 A40 1.77496 -0.00003 0.00059 -0.00015 0.00042 1.77538 A41 1.96368 -0.00002 0.00028 -0.00002 0.00026 1.96394 A42 1.89013 0.00010 0.00065 0.00038 0.00104 1.89116 A43 1.90171 0.00009 0.00088 -0.00025 0.00063 1.90234 A44 1.89945 -0.00008 0.00081 0.00023 0.00105 1.90050 A45 1.89732 0.00004 -0.00012 0.00029 0.00017 1.89749 A46 1.76358 0.00004 -0.00063 0.00001 -0.00062 1.76296 A47 1.97932 -0.00019 -0.00008 0.00005 -0.00003 1.97929 A48 2.01657 0.00010 -0.00075 -0.00035 -0.00111 2.01546 A49 1.92336 -0.00012 -0.00111 -0.00036 -0.00146 1.92190 A50 1.93530 -0.00002 -0.00047 0.00025 -0.00022 1.93509 A51 1.89646 0.00007 0.00032 0.00040 0.00072 1.89718 A52 1.79466 0.00012 0.00080 -0.00026 0.00052 1.79518 A53 2.02563 -0.00010 0.00056 -0.00020 0.00037 2.02599 A54 1.88608 0.00006 -0.00013 0.00017 0.00005 1.88613 A55 1.96718 0.00006 0.00039 0.00007 0.00046 1.96764 A56 1.94614 -0.00002 0.00008 -0.00027 -0.00019 1.94595 A57 1.94158 -0.00006 0.00012 0.00022 0.00033 1.94192 A58 1.80289 -0.00006 0.00022 -0.00011 0.00012 1.80301 A59 1.92612 -0.00015 -0.00083 0.00000 -0.00083 1.92529 A60 1.87326 0.00024 0.00000 0.00005 0.00005 1.87332 A61 1.90507 -0.00001 0.00111 -0.00022 0.00089 1.90595 A62 1.92415 0.00005 -0.00003 -0.00001 -0.00004 1.92411 A63 1.88947 0.00007 -0.00002 0.00002 0.00001 1.88948 A64 1.98610 0.00013 -0.00064 -0.00009 -0.00072 1.98537 A65 1.85790 -0.00003 0.00062 -0.00012 0.00048 1.85838 A66 1.89784 -0.00021 -0.00101 0.00042 -0.00058 1.89726 A67 1.89646 0.00009 0.00021 -0.00019 0.00002 1.89648 A68 1.91526 0.00000 -0.00084 -0.00027 -0.00111 1.91415 A69 1.92973 -0.00009 -0.00032 0.00030 -0.00002 1.92971 A70 1.97889 -0.00030 -0.00032 -0.00030 -0.00062 1.97827 A71 1.81296 0.00009 0.00086 0.00014 0.00099 1.81395 A72 1.92837 0.00019 0.00047 0.00036 0.00084 1.92920 A73 1.92655 -0.00004 -0.00004 0.00006 0.00002 1.92657 A74 1.87229 -0.00004 0.00063 -0.00011 0.00051 1.87280 A75 1.92517 0.00000 -0.00038 -0.00059 -0.00096 1.92421 A76 2.02508 0.00023 -0.00094 0.00009 -0.00084 2.02424 A77 1.81007 -0.00012 0.00012 0.00025 0.00034 1.81042 A78 1.90387 -0.00005 0.00059 0.00026 0.00087 1.90475 A79 1.87847 0.00005 -0.00051 0.00093 0.00043 1.87890 A80 1.86563 0.00004 0.00026 -0.00001 0.00026 1.86589 A81 1.92348 -0.00005 0.00028 -0.00034 -0.00006 1.92343 A82 2.03045 -0.00000 0.00052 -0.00064 -0.00012 2.03033 A83 1.85571 0.00004 -0.00012 0.00016 0.00003 1.85574 A84 1.90935 -0.00008 -0.00043 -0.00010 -0.00053 1.90882 A85 1.90411 -0.00001 -0.00037 0.00019 -0.00019 1.90392 A86 1.91986 0.00019 -0.00091 0.00019 -0.00073 1.91913 A87 1.84731 0.00025 0.00088 -0.00040 0.00048 1.84779 A88 1.94999 -0.00014 -0.00060 -0.00044 -0.00104 1.94895 A89 1.90963 0.00008 0.00051 0.00031 0.00082 1.91045 A90 1.92999 -0.00035 0.00057 0.00016 0.00074 1.93072 A91 1.91060 0.00002 0.00026 0.00006 0.00032 1.91092 A92 1.91740 0.00030 0.00159 0.00046 0.00205 1.91945 A93 1.85602 0.00001 0.00044 0.00055 0.00099 1.85702 A94 1.92810 -0.00031 -0.00013 -0.00049 -0.00063 1.92747 A95 1.91179 -0.00003 -0.00053 0.00008 -0.00045 1.91134 A96 1.93850 0.00003 -0.00159 -0.00062 -0.00221 1.93629 A97 1.93522 -0.00002 -0.00003 -0.00002 -0.00005 1.93517 A98 2.07288 0.00001 -0.00017 -0.00001 -0.00019 2.07269 A99 1.83251 -0.00007 0.00011 0.00000 0.00011 1.83262 A100 1.84537 -0.00006 -0.00038 0.00017 -0.00021 1.84516 A101 2.22930 0.00002 0.00082 0.00062 0.00145 2.23075 A102 2.17553 0.00004 -0.00029 0.00013 -0.00015 2.17537 A103 2.05437 -0.00003 0.00019 0.00010 0.00023 2.05460 A104 2.11440 -0.00009 0.00016 0.00045 0.00049 2.11490 A105 2.11285 0.00012 0.00027 -0.00024 -0.00010 2.11275 A106 2.05702 -0.00009 0.00001 0.00023 0.00022 2.05723 A107 2.02699 0.00001 -0.00004 0.00014 0.00008 2.02707 A108 2.07689 0.00012 0.00023 0.00040 0.00061 2.07750 A109 2.07434 0.00002 -0.00031 -0.00032 -0.00106 2.07328 A110 2.04904 0.00001 0.00025 -0.00025 -0.00043 2.04862 A111 2.15808 -0.00005 -0.00036 -0.00047 -0.00126 2.15682 A112 1.94364 0.00003 0.00033 -0.00003 0.00030 1.94393 A113 1.95620 -0.00002 0.00048 -0.00020 0.00028 1.95648 A114 1.89364 -0.00020 -0.00156 -0.00052 -0.00208 1.89156 A115 1.91409 0.00001 0.00153 0.00044 0.00197 1.91606 A116 1.94189 0.00010 0.00011 -0.00018 -0.00011 1.94178 A117 1.90361 -0.00014 0.00092 -0.00006 0.00084 1.90445 A118 1.85791 0.00007 0.00012 -0.00003 0.00009 1.85800 A119 1.90963 0.00012 -0.00069 -0.00016 -0.00084 1.90879 A120 1.90983 0.00002 -0.00067 0.00098 0.00031 1.91014 A121 2.13840 -0.00031 0.00069 -0.00024 0.00045 2.13885 A122 2.10208 -0.00160 0.00128 0.00014 0.00142 2.10350 A123 2.11657 -0.00135 0.00068 -0.00012 0.00057 2.11714 A124 2.22165 -0.00058 0.00134 -0.00050 0.00084 2.22250 A125 1.81113 -0.00005 -0.00041 0.00001 -0.00040 1.81073 A126 2.01228 0.00006 0.00060 0.00015 0.00075 2.01303 A127 1.78064 0.00007 -0.00046 -0.00009 -0.00055 1.78009 A128 2.02530 0.00005 0.00033 -0.00005 0.00028 2.02558 A129 1.77664 0.00003 -0.00005 -0.00010 -0.00015 1.77649 A130 2.02284 -0.00014 -0.00017 0.00004 -0.00013 2.02271 A131 2.05128 0.00017 0.00111 0.00008 0.00119 2.05247 A132 1.85813 -0.00027 -0.00081 -0.00003 -0.00083 1.85730 A133 1.72607 -0.00023 0.00112 0.00015 0.00127 1.72734 A134 1.98380 -0.00028 -0.00076 -0.00111 -0.00187 1.98192 A135 2.01673 -0.00024 -0.00108 0.00070 -0.00039 2.01634 A136 1.79352 0.00094 0.00058 0.00038 0.00096 1.79448 A137 2.04890 -0.00001 0.00090 0.00026 0.00116 2.05006 A138 1.75724 0.00071 -0.00009 -0.00024 -0.00034 1.75690 A139 1.72929 0.00027 0.00001 -0.00004 -0.00003 1.72925 A140 2.07256 -0.00020 0.00058 0.00045 0.00103 2.07358 A141 1.98669 0.00020 -0.00153 -0.00015 -0.00167 1.98501 A142 1.82140 -0.00096 0.00013 -0.00041 -0.00028 1.82112 D1 3.12505 0.00000 0.00032 0.00019 0.00051 3.12555 D2 -0.03221 0.00001 0.00053 0.00013 0.00067 -0.03154 D3 3.14142 0.00000 0.00041 -0.00017 0.00024 -3.14153 D4 0.01543 -0.00000 0.00019 -0.00011 0.00008 0.01551 D5 -3.10388 0.00003 -0.00254 0.00047 -0.00208 -3.10596 D6 0.01926 -0.00003 0.00067 -0.00024 0.00044 0.01970 D7 3.10326 -0.00003 0.00146 0.00048 0.00194 3.10521 D8 0.22793 -0.00004 0.00088 -0.00317 -0.00228 0.22564 D9 -0.02035 0.00003 -0.00167 0.00117 -0.00050 -0.02085 D10 -2.89569 0.00002 -0.00224 -0.00248 -0.00473 -2.90041 D11 0.04403 0.00001 -0.00036 0.00003 -0.00033 0.04371 D12 -3.09011 0.00003 -0.00169 0.00110 -0.00059 -3.09070 D13 3.13304 -0.00002 -0.00027 0.00044 0.00017 3.13321 D14 -0.00111 0.00001 -0.00160 0.00151 -0.00009 -0.00120 D15 -0.05888 -0.00000 0.00109 0.00000 0.00109 -0.05779 D16 3.08962 0.00000 0.00177 -0.00055 0.00122 3.09084 D17 -3.13345 0.00003 0.00092 -0.00051 0.00041 -3.13304 D18 0.01505 0.00003 0.00160 -0.00106 0.00054 0.01559 D19 -0.01088 0.00001 0.00061 -0.00082 -0.00021 -0.01108 D20 3.06649 -0.00002 0.00079 -0.00034 0.00045 3.06694 D21 -0.00011 -0.00001 -0.00041 -0.00009 -0.00050 -0.00061 D22 3.13240 -0.00004 0.00121 -0.00140 -0.00019 3.13221 D23 0.01196 -0.00002 0.00189 -0.00156 0.00033 0.01229 D24 2.89780 -0.00002 0.00266 0.00204 0.00470 2.90250 D25 -3.12213 0.00000 0.00055 -0.00047 0.00007 -3.12206 D26 -0.23629 0.00001 0.00132 0.00313 0.00444 -0.23184 D27 0.03349 -0.00000 -0.00105 0.00004 -0.00101 0.03249 D28 -3.11475 -0.00000 -0.00171 0.00057 -0.00113 -3.11588 D29 -2.96421 -0.00004 -0.00055 -0.00186 -0.00242 -2.96663 D30 -0.34406 0.00001 -0.00029 -0.00031 -0.00060 -0.34466 D31 0.18438 -0.00004 0.00014 -0.00242 -0.00229 0.18209 D32 2.80453 0.00001 0.00040 -0.00087 -0.00047 2.80406 D33 0.01637 -0.00000 0.00085 0.00012 0.00098 0.01734 D34 3.13564 0.00001 -0.00079 -0.00086 -0.00165 3.13399 D35 -3.11726 -0.00000 0.00188 0.00101 0.00289 -3.11437 D36 0.00202 0.00001 0.00024 0.00002 0.00026 0.00228 D37 -0.95275 0.00003 0.00046 0.00051 0.00097 -0.95178 D38 1.05199 -0.00000 -0.00013 0.00043 0.00031 1.05230 D39 -3.08732 -0.00001 0.00058 0.00043 0.00102 -3.08630 D40 2.18087 0.00003 -0.00057 -0.00037 -0.00094 2.17993 D41 -2.09757 -0.00001 -0.00115 -0.00045 -0.00160 -2.09917 D42 0.04630 -0.00001 -0.00044 -0.00046 -0.00090 0.04541 D43 3.06581 0.00001 -0.00111 0.00007 -0.00105 3.06476 D44 -0.01620 -0.00004 -0.00844 -0.00591 -0.01432 -0.03053 D45 -0.05493 -0.00001 0.00042 0.00098 0.00140 -0.05354 D46 -3.13694 -0.00005 -0.00691 -0.00499 -0.01188 3.13436 D47 -0.00380 0.00001 -0.00021 0.00063 0.00043 -0.00337 D48 -3.13784 -0.00001 0.00099 0.00063 0.00163 -3.13621 D49 3.13212 0.00002 -0.00054 0.00114 0.00060 3.13272 D50 -0.00192 -0.00000 0.00066 0.00115 0.00180 -0.00011 D51 -3.09220 0.00000 -0.00120 -0.00108 -0.00229 -3.09449 D52 -0.01013 0.00004 0.00605 0.00491 0.01099 0.00085 D53 0.05492 0.00000 -0.00087 -0.00158 -0.00246 0.05247 D54 3.13699 0.00004 0.00638 0.00441 0.01082 -3.13537 D55 3.13942 -0.00003 -0.00408 -0.00216 -0.00624 3.13318 D56 -0.00855 -0.00005 -0.00630 -0.00200 -0.00830 -0.01686 D57 -0.00978 -0.00001 -0.00529 -0.00217 -0.00746 -0.01723 D58 3.12543 -0.00003 -0.00751 -0.00201 -0.00952 3.11591 D59 -2.16707 0.00002 0.00091 0.00014 0.00105 -2.16602 D60 2.08724 0.00003 0.00110 0.00020 0.00130 2.08854 D61 -0.04626 0.00001 0.00001 -0.00010 -0.00009 -0.04635 D62 0.98256 -0.00000 0.00218 0.00014 0.00233 0.98490 D63 -1.04631 0.00000 0.00238 0.00021 0.00258 -1.04373 D64 3.10337 -0.00001 0.00129 -0.00009 0.00120 3.10457 D65 -3.12032 0.00008 0.00483 0.00720 0.01200 -3.10832 D66 -0.04263 -0.00015 -0.01493 -0.01202 -0.02693 -0.06956 D67 0.02746 0.00010 0.00698 0.00704 0.01400 0.04146 D68 3.10514 -0.00013 -0.01277 -0.01218 -0.02493 3.08021 D69 -0.62271 0.00001 0.00260 -0.00058 0.00202 -0.62069 D70 -2.68659 0.00003 0.00322 -0.00056 0.00266 -2.68393 D71 1.54177 -0.00007 0.00255 -0.00049 0.00206 1.54383 D72 1.44981 -0.00000 0.00208 -0.00086 0.00122 1.45103 D73 -0.61407 0.00001 0.00269 -0.00084 0.00186 -0.61221 D74 -2.66890 -0.00009 0.00202 -0.00077 0.00126 -2.66764 D75 -2.81494 0.00009 0.00328 -0.00050 0.00277 -2.81216 D76 1.40437 0.00010 0.00389 -0.00049 0.00341 1.40778 D77 -0.65046 0.00000 0.00323 -0.00042 0.00281 -0.64765 D78 -1.79463 -0.00005 -0.00188 0.00041 -0.00148 -1.79611 D79 0.36273 0.00009 -0.00153 0.00016 -0.00137 0.36135 D80 2.45282 -0.00011 -0.00275 0.00055 -0.00219 2.45062 D81 2.42486 0.00003 -0.00147 0.00105 -0.00043 2.42444 D82 -1.70096 0.00017 -0.00112 0.00080 -0.00032 -1.70128 D83 0.38913 -0.00003 -0.00234 0.00120 -0.00114 0.38799 D84 0.35312 0.00003 -0.00235 0.00098 -0.00136 0.35176 D85 2.51048 0.00017 -0.00199 0.00074 -0.00125 2.50923 D86 -1.68261 -0.00003 -0.00321 0.00113 -0.00208 -1.68469 D87 -0.82736 0.00010 -0.00079 0.00037 -0.00042 -0.82778 D88 1.35913 -0.00000 -0.00146 -0.00011 -0.00156 1.35757 D89 -2.97620 0.00001 -0.00024 -0.00008 -0.00032 -2.97653 D90 0.62717 -0.00004 0.00236 -0.00025 0.00211 0.62928 D91 -1.47565 -0.00001 0.00192 0.00010 0.00203 -1.47363 D92 2.80970 -0.00019 0.00216 0.00010 0.00226 2.81195 D93 2.62568 -0.00008 0.00331 -0.00008 0.00323 2.62891 D94 0.52286 -0.00005 0.00287 0.00028 0.00314 0.52600 D95 -1.47498 -0.00023 0.00310 0.00027 0.00337 -1.47160 D96 -1.48847 -0.00003 0.00194 -0.00047 0.00147 -1.48700 D97 2.69189 0.00000 0.00150 -0.00012 0.00138 2.69327 D98 0.69406 -0.00018 0.00173 -0.00013 0.00161 0.69567 D99 -2.93380 0.00001 0.00216 0.00022 0.00239 -2.93142 D100 -0.79931 -0.00012 0.00103 -0.00046 0.00057 -0.79874 D101 1.29459 0.00001 0.00199 -0.00010 0.00189 1.29648 D102 1.34918 -0.00009 0.00117 0.00042 0.00158 1.35076 D103 -2.79952 -0.00022 0.00004 -0.00027 -0.00024 -2.79975 D104 -0.70562 -0.00008 0.00100 0.00009 0.00109 -0.70453 D105 -0.79429 0.00007 0.00211 0.00054 0.00265 -0.79164 D106 1.34021 -0.00006 0.00098 -0.00015 0.00083 1.34103 D107 -2.84908 0.00008 0.00194 0.00021 0.00215 -2.84693 D108 2.18206 0.00012 -0.00350 0.00193 -0.00157 2.18049 D109 -1.98302 0.00013 -0.00251 0.00185 -0.00066 -1.98369 D110 0.04141 0.00012 -0.00394 0.00165 -0.00229 0.03912 D111 2.79231 0.00007 -0.00093 0.00123 0.00030 2.79261 D112 0.65820 -0.00002 -0.00103 0.00126 0.00023 0.65843 D113 -1.42889 -0.00000 -0.00133 0.00071 -0.00062 -1.42951 D114 -1.43541 -0.00001 -0.00199 0.00078 -0.00121 -1.43662 D115 2.71367 -0.00011 -0.00209 0.00082 -0.00128 2.71239 D116 0.62658 -0.00009 -0.00239 0.00026 -0.00213 0.62444 D117 0.71557 -0.00004 -0.00097 0.00048 -0.00048 0.71508 D118 -1.41854 -0.00013 -0.00107 0.00052 -0.00055 -1.41909 D119 2.77755 -0.00012 -0.00137 -0.00003 -0.00140 2.77615 D120 1.24825 0.00006 -0.00228 -0.00120 -0.00348 1.24477 D121 -0.93008 0.00024 -0.00148 -0.00090 -0.00240 -0.93248 D122 -2.93370 0.00011 -0.00273 -0.00057 -0.00330 -2.93700 D123 1.92705 0.00008 -0.00657 -0.00057 -0.00714 1.91991 D124 -0.16448 0.00000 -0.00687 -0.00084 -0.00771 -0.17220 D125 -2.29522 0.00007 -0.00656 -0.00041 -0.00697 -2.30219 D126 -2.23903 0.00011 -0.00593 -0.00068 -0.00661 -2.24565 D127 1.95262 0.00002 -0.00623 -0.00096 -0.00719 1.94543 D128 -0.17811 0.00009 -0.00592 -0.00053 -0.00644 -0.18456 D129 -0.20345 0.00001 -0.00676 -0.00070 -0.00747 -0.21092 D130 -2.29499 -0.00007 -0.00706 -0.00098 -0.00804 -2.30303 D131 1.85746 -0.00001 -0.00675 -0.00055 -0.00730 1.85016 D132 1.50960 -0.00009 -0.00289 -0.00303 -0.00592 1.50369 D133 -0.68742 -0.00001 -0.00285 -0.00329 -0.00614 -0.69357 D134 -2.64024 0.00001 -0.00272 -0.00319 -0.00591 -2.64615 D135 0.95081 0.00003 -0.00131 0.00040 -0.00091 0.94990 D136 3.06826 0.00006 -0.00282 0.00047 -0.00235 3.06592 D137 -1.08338 -0.00018 -0.00218 0.00068 -0.00150 -1.08488 D138 -1.19615 -0.00008 -0.00227 0.00076 -0.00152 -1.19767 D139 0.92130 -0.00005 -0.00378 0.00084 -0.00295 0.91835 D140 3.05285 -0.00029 -0.00315 0.00104 -0.00211 3.05074 D141 3.01971 0.00002 -0.00196 0.00067 -0.00128 3.01843 D142 -1.14603 0.00005 -0.00347 0.00075 -0.00271 -1.14874 D143 0.98551 -0.00020 -0.00283 0.00096 -0.00187 0.98364 D144 -2.04645 -0.00005 -0.00066 -0.00086 -0.00152 -2.04797 D145 -0.00032 -0.00005 0.00095 -0.00117 -0.00023 -0.00055 D146 2.14614 -0.00003 -0.00003 -0.00111 -0.00115 2.14499 D147 -2.71961 -0.00012 -0.00146 -0.00232 -0.00378 -2.72339 D148 1.45398 -0.00013 -0.00272 -0.00238 -0.00511 1.44887 D149 -0.67112 0.00011 -0.00089 -0.00173 -0.00262 -0.67374 D150 1.43956 -0.00003 -0.00090 -0.00167 -0.00257 1.43699 D151 -0.67003 -0.00005 -0.00217 -0.00173 -0.00390 -0.67394 D152 -2.79513 0.00019 -0.00034 -0.00108 -0.00142 -2.79655 D153 -0.58732 -0.00009 -0.00210 -0.00189 -0.00399 -0.59131 D154 -2.69692 -0.00011 -0.00337 -0.00195 -0.00532 -2.70224 D155 1.46117 0.00013 -0.00153 -0.00130 -0.00284 1.45833 D156 -1.40405 -0.00005 -0.00531 -0.00047 -0.00579 -1.40984 D157 0.62754 0.00007 -0.00475 -0.00048 -0.00524 0.62230 D158 2.75538 -0.00013 -0.00437 -0.00057 -0.00494 2.75044 D159 -3.05163 0.00003 0.00924 0.00475 0.01398 -3.03765 D160 0.40291 0.00002 0.00853 0.00043 0.00895 0.41186 D161 -0.88913 0.00011 0.00902 0.00479 0.01382 -0.87530 D162 2.56541 0.00011 0.00831 0.00048 0.00879 2.57421 D163 1.14625 0.00007 0.00900 0.00537 0.01435 1.16060 D164 -1.68240 0.00007 0.00828 0.00105 0.00932 -1.67308 D165 1.66569 -0.00001 0.00071 0.00045 0.00116 1.66685 D166 -0.39726 0.00009 0.00087 0.00053 0.00141 -0.39585 D167 -2.56529 -0.00008 0.00162 0.00013 0.00174 -2.56354 D168 -3.13391 -0.00008 -0.00661 -0.00326 -0.00986 3.13941 D169 0.06926 -0.00012 -0.01415 -0.00945 -0.02359 0.04567 D170 -1.03548 0.00000 -0.00672 -0.00247 -0.00919 -1.04467 D171 2.16769 -0.00004 -0.01426 -0.00866 -0.02292 2.14477 D172 1.06679 -0.00000 -0.00686 -0.00279 -0.00965 1.05713 D173 -2.01323 -0.00004 -0.01440 -0.00898 -0.02338 -2.03661 D174 1.75162 -0.00002 0.00618 0.00172 0.00790 1.75952 D175 -0.27931 -0.00008 0.00670 0.00070 0.00740 -0.27191 D176 -2.48516 -0.00005 0.00642 0.00145 0.00786 -2.47730 D177 2.69948 0.00049 -0.00018 0.00112 0.00094 2.70042 D178 0.65000 0.00032 -0.00048 0.00097 0.00049 0.65049 D179 -1.50505 0.00068 -0.00045 0.00120 0.00075 -1.50430 D180 -2.11161 -0.00024 0.01456 0.00535 0.01991 -2.09170 D181 -0.04857 -0.00023 0.01483 0.00578 0.02061 -0.02796 D182 2.08603 -0.00062 0.01325 0.00481 0.01806 2.10409 D183 2.73611 0.00004 0.00230 0.00094 0.00325 2.73935 D184 0.50196 -0.00002 0.00179 0.00089 0.00268 0.50464 D185 -1.70563 0.00008 0.00199 0.00081 0.00280 -1.70283 D186 -1.54883 -0.00004 -0.00520 -0.00262 -0.00782 -1.55665 D187 0.67726 0.00003 -0.00453 -0.00244 -0.00697 0.67028 D188 2.88989 -0.00010 -0.00458 -0.00249 -0.00707 2.88282 D189 1.27879 0.00003 -0.00264 -0.00256 -0.00520 1.27359 D190 -0.96839 0.00052 -0.00175 -0.00106 -0.00281 -0.97120 D191 -2.82236 -0.00035 -0.00256 -0.00152 -0.00408 -2.82643 D192 -0.19193 -0.00016 -0.01128 -0.00812 -0.01940 -0.21133 D193 -2.46902 -0.00050 -0.01259 -0.00869 -0.02128 -2.49030 D194 1.95362 0.00028 -0.01270 -0.00819 -0.02090 1.93272 D195 -3.05763 0.00019 -0.00261 0.00148 -0.00113 -3.05876 D196 -1.18938 0.00016 -0.00319 0.00144 -0.00175 -1.19113 D197 1.02485 0.00015 -0.00291 0.00133 -0.00158 1.02327 D198 1.73016 -0.00001 0.00267 -0.00176 0.00091 1.73107 D199 -0.55575 0.00019 0.00245 -0.00099 0.00146 -0.55429 D200 -2.74781 -0.00000 0.00385 -0.00146 0.00238 -2.74543 D201 2.80441 -0.00013 -0.00262 -0.00188 -0.00450 2.79991 D202 0.54234 -0.00060 -0.00415 -0.00233 -0.00648 0.53586 D203 -1.69223 0.00014 -0.00261 -0.00210 -0.00471 -1.69694 D204 -2.65052 -0.00009 0.00133 0.00148 0.00282 -2.64770 D205 -0.44447 -0.00017 0.00290 0.00208 0.00498 -0.43950 D206 1.72603 0.00003 0.00171 0.00138 0.00309 1.72911 D207 -2.99221 -0.00052 -0.01353 -0.00494 -0.01848 -3.01069 D208 -0.80275 -0.00024 -0.01322 -0.00474 -0.01796 -0.82071 D209 1.48329 -0.00113 -0.01347 -0.00458 -0.01805 1.46524 Item Value Threshold Converged? Maximum Force 0.001598 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.150464 0.010000 NO RMS Displacement 0.032427 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.246542 -4.385836 -3.960101 2 1 0 -1.794554 -0.641712 1.264522 3 1 0 7.387391 0.381494 3.458752 4 1 0 5.160043 0.642897 2.518665 5 1 0 6.163875 -1.537727 -0.920764 6 1 0 9.133247 -0.208954 1.674498 7 1 0 8.590076 -1.692602 2.434008 8 1 0 -5.711211 1.423849 0.909625 9 1 0 2.847497 0.799322 2.555938 10 1 0 -4.056041 -0.260826 1.357280 11 1 0 3.429258 -1.476840 2.006034 12 1 0 -4.848948 1.925540 -1.715818 13 1 0 1.881349 1.095694 -0.327655 14 1 0 -4.426616 -1.361119 -1.476023 15 1 0 4.132531 -0.833915 -0.677754 16 1 0 -4.234433 3.435660 0.134300 17 1 0 -3.156374 2.208268 0.847027 18 1 0 3.317484 3.201357 1.309426 19 1 0 1.563417 2.956206 1.528779 20 1 0 1.758374 -4.498562 -2.016190 21 1 0 1.748030 -3.365871 -0.697748 22 1 0 10.536348 -2.791786 -0.695118 23 1 0 10.287591 -1.923452 0.786461 24 1 0 -7.262189 0.232704 -0.162814 25 1 0 0.401183 0.690234 1.374935 26 1 0 1.262987 -1.603744 0.716835 27 6 0 -1.853377 -3.902796 -3.068133 28 6 0 -1.665355 -1.354749 0.464064 29 6 0 -0.836294 -2.794737 -0.877971 30 6 0 -2.112063 -2.524494 -1.368407 31 6 0 -0.042473 -3.678234 -1.644979 32 6 0 7.155185 -0.083652 2.505267 33 6 0 5.921338 0.064855 2.009461 34 6 0 6.477113 -1.155930 0.044827 35 6 0 7.748711 -1.360064 0.454147 36 6 0 8.619558 -2.113492 -0.483150 37 6 0 8.245483 -0.855746 1.799202 38 6 0 -5.434958 0.809666 0.040662 39 6 0 2.321132 0.410449 1.670216 40 6 0 -4.687408 -0.475610 0.488421 41 6 0 3.037020 -0.867644 1.180828 42 6 0 -4.370066 1.504530 -0.827347 43 6 0 2.571464 1.359176 0.485763 44 6 0 -3.832492 -0.817108 -0.736669 45 6 0 4.183953 -0.315004 0.284400 46 6 0 -3.583019 2.586428 -0.087838 47 6 0 2.404180 2.824248 0.843104 48 7 0 -2.682712 -3.043934 -2.457553 49 7 0 -0.598673 -4.237489 -2.740367 50 7 0 -0.584684 -2.059040 0.270739 51 7 0 -2.653363 -1.592125 -0.483332 52 7 0 5.525579 -0.488486 0.783212 53 7 0 1.233589 -3.985370 -1.321088 54 7 0 9.913369 -2.308454 -0.065494 55 8 0 -7.204214 -3.069396 1.876602 56 8 0 -5.959426 -1.332908 3.219041 57 8 0 -1.087764 1.478251 -2.283501 58 8 0 1.352215 5.536895 -1.653727 59 8 0 8.234215 -2.555142 -1.566318 60 8 0 -7.792665 -0.552337 1.510054 61 8 0 -0.710444 1.727559 0.313492 62 8 0 0.206988 5.047990 0.663305 63 8 0 -3.448909 0.469753 -1.255025 64 8 0 3.918578 1.087495 0.107208 65 8 0 -6.550020 0.530047 -0.766565 66 8 0 0.969572 0.201508 2.003492 67 8 0 2.178429 -1.623202 0.348496 68 8 0 -5.508221 -1.609155 0.786731 69 8 0 -2.530049 3.105294 -0.919994 70 8 0 2.189262 3.629814 -0.350601 71 8 0 -0.117503 3.551268 -1.466308 72 15 0 -6.727065 -1.541500 1.823771 73 15 0 -1.092229 2.378418 -0.969346 74 15 0 0.869513 4.498217 -0.534970 75 1 0 -7.962840 -3.224247 1.288852 76 1 0 -6.559572 -1.042876 3.926904 77 1 0 -1.861456 0.871646 -2.246608 78 1 0 0.968922 6.412040 -1.477191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0820596 0.0296516 0.0249946 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7621.0319206781 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65124906 A.U. after 10 cycles Convg = 0.7787D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001664296 RMS 0.000193286 Step number 85 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 1.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.23841 0.00134 0.00263 0.00335 0.00388 Eigenvalues --- 0.00479 0.00654 0.00738 0.00844 0.00905 Eigenvalues --- 0.01103 0.01131 0.01311 0.01464 0.01553 Eigenvalues --- 0.01632 0.01866 0.01971 0.02029 0.02092 Eigenvalues --- 0.02156 0.02230 0.02254 0.02328 0.02337 Eigenvalues --- 0.02421 0.02485 0.02590 0.02610 0.02668 Eigenvalues --- 0.02694 0.02875 0.02931 0.02959 0.03197 Eigenvalues --- 0.03258 0.03454 0.03567 0.03671 0.03753 Eigenvalues --- 0.03932 0.03955 0.04161 0.04373 0.04528 Eigenvalues --- 0.04829 0.04879 0.04965 0.05053 0.05167 Eigenvalues --- 0.05224 0.05317 0.05396 0.05469 0.05525 Eigenvalues --- 0.05690 0.05765 0.05792 0.05830 0.05850 Eigenvalues --- 0.06046 0.06112 0.06209 0.06417 0.06704 Eigenvalues --- 0.06796 0.07117 0.07140 0.07280 0.07708 Eigenvalues --- 0.08085 0.08519 0.08603 0.08779 0.08980 Eigenvalues --- 0.10000 0.10383 0.11110 0.11122 0.11875 Eigenvalues --- 0.12020 0.12115 0.12896 0.13749 0.14247 Eigenvalues --- 0.14366 0.14606 0.14758 0.15078 0.15210 Eigenvalues --- 0.15434 0.15536 0.15725 0.15881 0.15946 Eigenvalues --- 0.15980 0.15990 0.16000 0.16014 0.16041 Eigenvalues --- 0.16054 0.16088 0.16166 0.16539 0.16664 Eigenvalues --- 0.16828 0.17294 0.17611 0.17916 0.18616 Eigenvalues --- 0.19071 0.19433 0.20111 0.20422 0.20627 Eigenvalues --- 0.20679 0.21036 0.21254 0.21580 0.21908 Eigenvalues --- 0.22175 0.22447 0.22735 0.23320 0.23443 Eigenvalues --- 0.23520 0.23655 0.23972 0.24517 0.24953 Eigenvalues --- 0.25024 0.25103 0.25175 0.25274 0.25514 Eigenvalues --- 0.25684 0.25915 0.26365 0.27085 0.27340 Eigenvalues --- 0.27713 0.27985 0.28257 0.28927 0.29644 Eigenvalues --- 0.30263 0.33816 0.33901 0.33971 0.34075 Eigenvalues --- 0.34173 0.34194 0.34249 0.34309 0.34315 Eigenvalues --- 0.34335 0.34382 0.34445 0.34482 0.34507 Eigenvalues --- 0.34724 0.34870 0.36599 0.37018 0.37345 Eigenvalues --- 0.38286 0.38710 0.39692 0.39826 0.40056 Eigenvalues --- 0.40846 0.41979 0.42699 0.43125 0.43727 Eigenvalues --- 0.44225 0.44450 0.45480 0.48195 0.48451 Eigenvalues --- 0.48570 0.49219 0.49829 0.50401 0.50875 Eigenvalues --- 0.50959 0.51205 0.51504 0.52015 0.52733 Eigenvalues --- 0.53094 0.53270 0.53555 0.55230 0.55507 Eigenvalues --- 0.56088 0.56481 0.57135 0.57838 0.58365 Eigenvalues --- 0.60641 0.60916 0.61170 0.62149 0.62284 Eigenvalues --- 0.63606 0.65669 0.71449 0.74093 0.76692 Eigenvalues --- 0.76832 0.77540 0.80249 0.87730 0.90015 Eigenvalues --- 0.94172 0.95051 0.95910 0.98419 0.98961 Eigenvalues --- 0.99493 1.00164 1.00631 1.00906 1.06157 Eigenvalues --- 2.08127 5.01505 19.665511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.238410 Eigenvector: 1 R1 0.00729 R2 0.00123 R3 0.00964 R4 0.01287 R5 0.00551 R6 -0.00558 R7 0.00271 R8 -0.00614 R9 0.01488 R10 -0.00258 R11 -0.00674 R12 0.00236 R13 0.00061 R14 -0.00153 R15 0.00178 R16 0.00005 R17 -0.00316 R18 0.00259 R19 -0.00155 R20 0.00316 R21 0.00726 R22 0.00969 R23 0.00900 R24 0.00337 R25 0.00972 R26 0.01709 R27 -0.00132 R28 -0.00330 R29 0.00037 R30 -0.00905 R31 0.00098 R32 0.01303 R33 0.00965 R34 -0.00246 R35 0.00871 R36 -0.00176 R37 -0.00715 R38 -0.00573 R39 0.00074 R40 0.00643 R41 0.00109 R42 0.01841 R43 0.00021 R44 -0.00019 R45 0.01457 R46 -0.00464 R47 -0.01932 R48 0.02073 R49 -0.00133 R50 0.02723 R51 -0.01189 R52 0.04761 R53 -0.01875 R54 0.02536 R55 -0.00260 R56 -0.02277 R57 0.01467 R58 -0.00133 R59 0.03471 R60 0.01232 R61 -0.00202 R62 0.00109 R63 0.01703 R64 -0.00200 R65 0.03566 R66 -0.03333 R67 -0.00112 R68 0.00815 R69 0.01139 R70 0.01172 R71 -0.00364 R72 -0.01384 R73 0.02195 R74 0.01073 R75 0.00996 R76 0.00568 R77 0.00647 R78 -0.03355 R79 -0.00714 R80 0.02379 R81 0.02961 R82 -0.06799 A1 0.00092 A2 0.00216 A3 -0.00239 A4 0.00961 A5 -0.01470 A6 0.00596 A7 -0.01252 A8 -0.00622 A9 0.02119 A10 0.01157 A11 0.00386 A12 -0.01553 A13 0.00129 A14 0.01227 A15 -0.01367 A16 -0.00091 A17 -0.00105 A18 0.00203 A19 -0.00414 A20 -0.00620 A21 0.01066 A22 -0.01798 A23 0.01696 A24 0.00114 A25 -0.00652 A26 0.00590 A27 0.00070 A28 -0.00472 A29 0.00518 A30 -0.00044 A31 -0.00164 A32 0.00537 A33 0.00184 A34 -0.00336 A35 0.00253 A36 -0.00449 A37 0.00603 A38 0.01376 A39 -0.00597 A40 -0.00120 A41 -0.02267 A42 0.01114 A43 -0.01547 A44 -0.02105 A45 0.04943 A46 0.01761 A47 -0.00534 A48 -0.02981 A49 -0.02416 A50 -0.01652 A51 -0.00557 A52 0.01774 A53 0.03121 A54 -0.00307 A55 0.00181 A56 0.01331 A57 -0.00661 A58 0.01983 A59 -0.02620 A60 -0.00066 A61 -0.00813 A62 -0.01825 A63 0.01310 A64 0.00403 A65 -0.00242 A66 0.01320 A67 0.02491 A68 0.01358 A69 -0.00281 A70 -0.00395 A71 -0.00834 A72 -0.02401 A73 0.01365 A74 0.00071 A75 -0.02859 A76 -0.04822 A77 0.00181 A78 0.06071 A79 0.02610 A80 0.01634 A81 -0.01467 A82 -0.00328 A83 -0.02104 A84 -0.00425 A85 0.00098 A86 -0.00728 A87 -0.04195 A88 0.01833 A89 0.01806 A90 0.00874 A91 -0.00113 A92 -0.01887 A93 0.05296 A94 0.04797 A95 -0.01800 A96 -0.06294 A97 -0.00196 A98 0.00535 A99 -0.00069 A100 -0.00357 A101 0.01709 A102 -0.00909 A103 -0.01485 A104 -0.02406 A105 0.03755 A106 0.00853 A107 0.00052 A108 0.02327 A109 0.00393 A110 0.00185 A111 0.00225 A112 -0.00770 A113 -0.01130 A114 0.00975 A115 -0.00586 A116 0.00120 A117 0.03429 A118 -0.01762 A119 0.02897 A120 -0.07411 A121 -0.00003 A122 0.03867 A123 -0.07923 A124 -0.04501 A125 -0.02042 A126 0.00248 A127 0.02108 A128 0.01139 A129 -0.00225 A130 -0.01253 A131 0.01032 A132 -0.03549 A133 -0.02098 A134 0.03665 A135 -0.02231 A136 0.02581 A137 -0.01120 A138 0.05606 A139 0.03120 A140 -0.00777 A141 0.04985 A142 -0.12297 D1 -0.02590 D2 0.03234 D3 0.02813 D4 -0.02992 D5 -0.01586 D6 0.04451 D7 0.04051 D8 0.02491 D9 -0.01859 D10 -0.03419 D11 -0.01315 D12 0.00171 D13 0.02868 D14 0.04353 D15 0.01676 D16 0.03539 D17 -0.03509 D18 -0.01645 D19 -0.05430 D20 -0.00488 D21 -0.00949 D22 -0.02750 D23 -0.01586 D24 0.00409 D25 -0.00103 D26 0.01893 D27 0.00216 D28 -0.01569 D29 -0.05760 D30 0.00836 D31 -0.03878 D32 0.02719 D33 -0.00393 D34 0.01230 D35 -0.01185 D36 0.00437 D37 -0.01327 D38 -0.01408 D39 -0.01620 D40 -0.00535 D41 -0.00616 D42 -0.00827 D43 0.01578 D44 0.04789 D45 0.00062 D46 0.03274 D47 -0.02053 D48 -0.03082 D49 0.00479 D50 -0.00549 D51 0.02451 D52 -0.00928 D53 -0.00012 D54 -0.03391 D55 0.00821 D56 0.00965 D57 0.01859 D58 0.02004 D59 0.00379 D60 0.00313 D61 0.00877 D62 -0.00713 D63 -0.00779 D64 -0.00214 D65 -0.03463 D66 0.05770 D67 -0.03606 D68 0.05627 D69 -0.01618 D70 0.00441 D71 -0.01986 D72 0.00179 D73 0.02238 D74 -0.00190 D75 0.00434 D76 0.02493 D77 0.00066 D78 -0.00179 D79 -0.02890 D80 -0.01175 D81 -0.01429 D82 -0.04140 D83 -0.02425 D84 0.00734 D85 -0.01977 D86 -0.00262 D87 0.04416 D88 0.02995 D89 0.02312 D90 -0.01217 D91 -0.04153 D92 -0.03975 D93 -0.03328 D94 -0.06264 D95 -0.06086 D96 -0.06066 D97 -0.09002 D98 -0.08824 D99 0.04941 D100 0.08213 D101 0.04551 D102 0.06635 D103 0.09907 D104 0.06245 D105 0.07677 D106 0.10949 D107 0.07287 D108 0.19486 D109 0.20691 D110 0.20492 D111 0.03775 D112 0.06177 D113 0.01185 D114 0.01182 D115 0.03584 D116 -0.01408 D117 0.05609 D118 0.08011 D119 0.03019 D120 0.02942 D121 0.04305 D122 0.00455 D123 0.05624 D124 0.01761 D125 0.04140 D126 0.07727 D127 0.03864 D128 0.06243 D129 0.05668 D130 0.01805 D131 0.04184 D132 -0.05323 D133 -0.03109 D134 -0.04127 D135 -0.09736 D136 -0.08890 D137 -0.04687 D138 -0.07565 D139 -0.06719 D140 -0.02517 D141 -0.08414 D142 -0.07569 D143 -0.03366 D144 0.01613 D145 0.01196 D146 0.02291 D147 -0.11305 D148 -0.13039 D149 -0.09782 D150 -0.15228 D151 -0.16961 D152 -0.13704 D153 -0.12331 D154 -0.14065 D155 -0.10808 D156 -0.03422 D157 -0.01105 D158 -0.03334 D159 0.09864 D160 0.07847 D161 0.08329 D162 0.06311 D163 0.09876 D164 0.07859 D165 0.00899 D166 0.00564 D167 0.02944 D168 -0.08613 D169 -0.05149 D170 -0.04240 D171 -0.00775 D172 -0.07570 D173 -0.04105 D174 -0.02056 D175 -0.03221 D176 -0.01181 D177 0.08107 D178 0.09372 D179 0.05234 D180 0.07672 D181 0.09562 D182 0.10231 D183 -0.01710 D184 -0.01740 D185 -0.01879 D186 0.02503 D187 0.01963 D188 0.00904 D189 -0.01393 D190 -0.04061 D191 -0.05198 D192 0.13178 D193 0.10242 D194 0.21041 D195 -0.11394 D196 -0.13028 D197 -0.12530 D198 -0.06593 D199 -0.07830 D200 -0.09030 D201 -0.17195 D202 -0.20036 D203 -0.15243 D204 -0.07926 D205 -0.09369 D206 -0.04198 D207 0.08496 D208 0.11726 D209 0.04410 Cosine: 0.366 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.61705 -0.20551 -0.83965 0.00022 0.51105 DIIS coeff's: 0.03530 -0.10649 -0.02935 0.01038 0.01307 DIIS coeff's: 0.00925 -0.00167 -0.01365 Cosine: 0.563 > 0.500 Length: 2.002 GDIIS step was calculated using 13 of the last 85 vectors. Iteration 1 RMS(Cart)= 0.01970470 RMS(Int)= 0.00009652 Iteration 2 RMS(Cart)= 0.00018787 RMS(Int)= 0.00003980 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05582 0.00004 0.00013 -0.00002 0.00011 2.05593 R2 2.04042 -0.00004 0.00011 -0.00006 0.00005 2.04047 R3 2.05226 0.00006 0.00025 -0.00007 0.00018 2.05244 R4 2.04666 0.00009 0.00010 0.00001 0.00010 2.04677 R5 2.04951 0.00009 0.00018 -0.00002 0.00016 2.04967 R6 2.08899 -0.00000 0.00035 0.00005 0.00039 2.08939 R7 2.08902 -0.00001 -0.00014 -0.00011 -0.00025 2.08877 R8 2.07752 0.00003 0.00032 -0.00011 0.00021 2.07774 R9 2.08109 -0.00001 0.00018 -0.00012 0.00007 2.08116 R10 2.06981 -0.00004 -0.00001 -0.00008 -0.00009 2.06972 R11 2.07520 0.00003 0.00018 -0.00008 0.00011 2.07531 R12 2.06660 0.00002 0.00007 -0.00001 0.00005 2.06666 R13 2.07641 0.00005 -0.00017 0.00008 -0.00009 2.07631 R14 2.06627 -0.00001 -0.00008 -0.00003 -0.00011 2.06616 R15 2.06807 -0.00002 0.00005 -0.00006 -0.00001 2.06805 R16 2.06567 0.00006 0.00019 -0.00005 0.00014 2.06581 R17 2.06923 -0.00006 0.00008 -0.00000 0.00007 2.06930 R18 2.06473 0.00000 -0.00007 0.00004 -0.00004 2.06469 R19 2.06529 -0.00002 -0.00009 -0.00007 -0.00016 2.06513 R20 1.91034 0.00003 0.00020 -0.00006 0.00014 1.91048 R21 1.92435 -0.00003 0.00032 -0.00018 0.00014 1.92449 R22 1.90679 0.00008 0.00014 0.00004 0.00018 1.90697 R23 1.90300 0.00008 0.00016 0.00006 0.00022 1.90322 R24 1.85165 0.00005 0.00012 -0.00006 0.00006 1.85172 R25 1.84865 0.00007 -0.00009 0.00007 -0.00002 1.84863 R26 1.86508 -0.00014 0.00012 -0.00029 -0.00018 1.86490 R27 2.53410 -0.00004 0.00003 -0.00008 -0.00005 2.53405 R28 2.53092 0.00005 0.00004 -0.00000 0.00004 2.53095 R29 2.46481 0.00011 -0.00009 0.00016 0.00008 2.46488 R30 2.62534 -0.00007 0.00011 -0.00013 -0.00001 2.62532 R31 2.63286 0.00014 -0.00001 0.00004 0.00003 2.63290 R32 2.67182 0.00004 -0.00002 0.00009 0.00008 2.67190 R33 2.62127 -0.00004 -0.00037 0.00002 -0.00035 2.62092 R34 2.52241 0.00003 0.00008 0.00004 0.00012 2.52253 R35 2.63593 -0.00006 0.00019 -0.00024 -0.00005 2.63588 R36 2.55078 -0.00008 0.00003 -0.00003 0.00000 2.55078 R37 2.55468 0.00007 0.00009 -0.00022 -0.00014 2.55454 R38 2.52846 -0.00002 -0.00008 0.00007 -0.00000 2.52846 R39 2.85556 0.00012 0.00006 0.00012 0.00015 2.85571 R40 2.65000 -0.00012 0.00002 -0.00029 -0.00025 2.64975 R41 2.55370 -0.00005 0.00008 0.00004 0.00012 2.55382 R42 2.60214 0.00021 -0.00001 -0.00022 -0.00021 2.60193 R43 2.80582 -0.00030 0.00034 -0.00019 0.00015 2.80596 R44 2.87232 0.00001 -0.00017 0.00006 -0.00013 2.87218 R45 2.59546 0.00042 0.00022 0.00030 0.00053 2.59599 R46 2.32735 -0.00002 -0.00015 0.00001 -0.00013 2.32722 R47 2.93441 0.00002 0.00058 0.00010 0.00069 2.93510 R48 2.90936 0.00017 -0.00059 0.00013 -0.00047 2.90890 R49 2.65449 -0.00014 -0.00038 0.00004 -0.00034 2.65415 R50 2.91871 0.00014 0.00037 -0.00006 0.00030 2.91901 R51 2.90654 -0.00013 -0.00007 -0.00022 -0.00028 2.90626 R52 2.66005 0.00002 0.00034 -0.00016 0.00018 2.66023 R53 2.89588 -0.00003 -0.00025 -0.00009 -0.00034 2.89554 R54 2.70412 0.00020 -0.00118 0.00017 -0.00101 2.70311 R55 2.94243 0.00006 0.00010 0.00003 0.00013 2.94256 R56 2.67303 -0.00018 0.00018 -0.00020 -0.00002 2.67301 R57 2.88876 -0.00022 0.00071 -0.00001 0.00070 2.88946 R58 2.73991 -0.00004 0.00015 -0.00017 -0.00002 2.73988 R59 2.86723 0.00013 0.00006 -0.00023 -0.00018 2.86705 R60 2.69366 0.00000 -0.00008 0.00006 -0.00002 2.69363 R61 2.70909 0.00023 -0.00036 0.00005 -0.00031 2.70878 R62 2.72005 -0.00010 0.00109 -0.00025 0.00084 2.72089 R63 2.72466 0.00011 0.00018 0.00016 0.00034 2.72500 R64 2.71807 0.00023 0.00002 -0.00005 -0.00003 2.71803 R65 2.71914 -0.00029 -0.00164 -0.00002 -0.00166 2.71748 R66 2.75152 -0.00029 0.00044 -0.00015 0.00029 2.75181 R67 3.02647 -0.00017 0.00014 -0.00004 0.00009 3.02656 R68 1.83697 0.00016 0.00014 0.00002 0.00015 1.83712 R69 3.03509 0.00011 0.00017 0.00005 0.00022 3.03531 R70 1.83738 0.00007 0.00006 0.00002 0.00008 1.83745 R71 3.01014 -0.00016 -0.00050 0.00002 -0.00048 3.00966 R72 1.85918 -0.00054 0.00037 -0.00031 0.00006 1.85923 R73 3.02561 0.00013 -0.00073 0.00001 -0.00072 3.02489 R74 1.83601 -0.00002 -0.00012 0.00004 -0.00008 1.83593 R75 2.81078 0.00017 -0.00017 0.00005 -0.00012 2.81066 R76 2.81249 0.00005 0.00036 0.00010 0.00046 2.81295 R77 2.78826 0.00004 -0.00007 -0.00002 -0.00009 2.78817 R78 3.02687 -0.00025 0.00085 0.00005 0.00090 3.02778 R79 3.04598 -0.00014 0.00008 0.00026 0.00033 3.04632 R80 3.00571 -0.00026 -0.00125 -0.00025 -0.00150 3.00421 R81 3.03102 0.00061 -0.00099 0.00003 -0.00095 3.03006 R82 3.12708 -0.00057 0.00179 0.00054 0.00233 3.12941 A1 2.01993 -0.00000 -0.00017 0.00009 -0.00007 2.01986 A2 2.01337 0.00001 -0.00006 0.00004 -0.00001 2.01335 A3 2.24979 -0.00000 0.00023 -0.00014 0.00009 2.24988 A4 2.17196 -0.00005 -0.00012 -0.00023 -0.00034 2.17162 A5 2.13328 -0.00005 0.00010 0.00015 0.00026 2.13354 A6 1.97783 0.00010 0.00001 0.00008 0.00009 1.97792 A7 2.03125 -0.00008 0.00024 -0.00030 -0.00006 2.03119 A8 1.93342 0.00005 0.00019 -0.00000 0.00018 1.93360 A9 2.31697 0.00003 -0.00050 0.00034 -0.00016 2.31680 A10 2.21832 0.00003 -0.00018 0.00020 0.00002 2.21834 A11 1.83551 -0.00002 -0.00014 0.00007 -0.00007 1.83544 A12 2.22933 -0.00001 0.00032 -0.00027 0.00005 2.22938 A13 2.05758 0.00004 -0.00010 0.00013 0.00003 2.05761 A14 2.14357 -0.00008 -0.00010 0.00004 -0.00006 2.14351 A15 2.08202 0.00004 0.00019 -0.00017 0.00002 2.08204 A16 2.06573 0.00006 0.00042 -0.00009 0.00032 2.06605 A17 2.06554 -0.00000 -0.00022 0.00001 -0.00021 2.06533 A18 2.15188 -0.00006 -0.00020 0.00008 -0.00013 2.15175 A19 2.13320 -0.00009 0.00019 0.00011 0.00028 2.13347 A20 2.00794 -0.00000 -0.00023 -0.00002 -0.00027 2.00767 A21 2.14181 0.00009 0.00001 -0.00010 -0.00005 2.14175 A22 2.08090 -0.00005 -0.00024 0.00006 -0.00020 2.08070 A23 2.03584 0.00006 0.00034 -0.00006 0.00025 2.03610 A24 2.16643 -0.00002 -0.00010 0.00001 -0.00005 2.16638 A25 2.02344 -0.00000 -0.00012 -0.00004 -0.00016 2.02328 A26 2.12405 0.00001 -0.00010 -0.00002 -0.00012 2.12393 A27 2.13566 -0.00001 0.00021 0.00006 0.00027 2.13593 A28 2.01814 0.00002 -0.00022 0.00012 -0.00011 2.01803 A29 2.15754 0.00005 -0.00007 0.00002 -0.00006 2.15749 A30 2.10747 -0.00007 0.00029 -0.00015 0.00013 2.10760 A31 1.83110 -0.00001 -0.00046 0.00002 -0.00044 1.83066 A32 1.91049 -0.00001 -0.00111 -0.00018 -0.00129 1.90920 A33 1.93561 0.00002 0.00053 0.00017 0.00071 1.93632 A34 1.92132 0.00001 0.00083 0.00019 0.00103 1.92236 A35 1.93785 -0.00003 -0.00014 -0.00008 -0.00021 1.93764 A36 1.92538 0.00001 0.00030 -0.00011 0.00017 1.92554 A37 1.93420 -0.00007 -0.00086 0.00010 -0.00077 1.93344 A38 1.94690 0.00008 -0.00012 -0.00011 -0.00023 1.94667 A39 1.94546 -0.00003 0.00031 -0.00014 0.00017 1.94563 A40 1.77538 -0.00012 0.00011 -0.00014 -0.00003 1.77535 A41 1.96394 0.00007 0.00021 0.00009 0.00030 1.96424 A42 1.89116 0.00006 0.00035 0.00021 0.00056 1.89172 A43 1.90234 0.00007 0.00003 0.00003 0.00006 1.90240 A44 1.90050 -0.00003 0.00036 0.00061 0.00097 1.90147 A45 1.89749 -0.00000 0.00042 -0.00044 -0.00002 1.89747 A46 1.76296 0.00004 0.00032 -0.00011 0.00020 1.76316 A47 1.97929 -0.00012 -0.00039 0.00011 -0.00028 1.97902 A48 2.01546 0.00005 -0.00071 -0.00014 -0.00084 2.01462 A49 1.92190 -0.00014 -0.00127 -0.00004 -0.00131 1.92059 A50 1.93509 -0.00004 -0.00015 0.00016 0.00001 1.93510 A51 1.89718 0.00007 0.00041 0.00007 0.00048 1.89765 A52 1.79518 0.00015 0.00009 0.00021 0.00030 1.79548 A53 2.02599 -0.00009 0.00025 -0.00009 0.00016 2.02615 A54 1.88613 0.00005 0.00069 -0.00031 0.00038 1.88651 A55 1.96764 0.00003 0.00014 -0.00051 -0.00037 1.96727 A56 1.94595 0.00001 -0.00004 -0.00035 -0.00038 1.94557 A57 1.94192 -0.00004 -0.00059 0.00073 0.00014 1.94206 A58 1.80301 -0.00006 0.00018 0.00015 0.00033 1.80334 A59 1.92529 -0.00005 0.00005 -0.00009 -0.00004 1.92525 A60 1.87332 0.00012 0.00032 0.00005 0.00036 1.87368 A61 1.90595 -0.00011 0.00032 -0.00010 0.00022 1.90617 A62 1.92411 0.00009 0.00026 -0.00028 -0.00002 1.92409 A63 1.88948 0.00013 0.00014 -0.00004 0.00010 1.88958 A64 1.98537 0.00029 -0.00024 0.00006 -0.00018 1.98520 A65 1.85838 -0.00001 0.00013 -0.00006 0.00006 1.85844 A66 1.89726 -0.00039 -0.00060 0.00043 -0.00016 1.89710 A67 1.89648 0.00003 0.00026 -0.00023 0.00003 1.89651 A68 1.91415 -0.00004 -0.00047 -0.00042 -0.00089 1.91326 A69 1.92971 -0.00006 -0.00042 0.00022 -0.00019 1.92952 A70 1.97827 -0.00018 -0.00037 -0.00001 -0.00039 1.97789 A71 1.81395 0.00007 0.00068 0.00018 0.00084 1.81479 A72 1.92920 0.00018 0.00036 0.00031 0.00068 1.92988 A73 1.92657 -0.00000 0.00006 0.00008 0.00014 1.92671 A74 1.87280 0.00005 0.00068 -0.00025 0.00043 1.87323 A75 1.92421 -0.00001 -0.00060 -0.00039 -0.00099 1.92322 A76 2.02424 0.00011 -0.00018 0.00019 0.00002 2.02425 A77 1.81042 -0.00007 -0.00024 0.00030 0.00005 1.81047 A78 1.90475 -0.00008 0.00020 0.00006 0.00026 1.90500 A79 1.87890 0.00003 0.00070 -0.00009 0.00061 1.87951 A80 1.86589 -0.00003 0.00053 -0.00026 0.00026 1.86615 A81 1.92343 -0.00002 -0.00043 -0.00011 -0.00055 1.92288 A82 2.03033 0.00006 -0.00027 0.00032 0.00006 2.03039 A83 1.85574 0.00002 0.00031 -0.00004 0.00026 1.85600 A84 1.90882 -0.00007 -0.00085 0.00017 -0.00068 1.90814 A85 1.90392 -0.00006 0.00000 -0.00017 -0.00017 1.90375 A86 1.91913 0.00042 -0.00092 -0.00018 -0.00111 1.91802 A87 1.84779 0.00030 0.00093 -0.00054 0.00039 1.84818 A88 1.94895 -0.00013 -0.00067 -0.00001 -0.00068 1.94826 A89 1.91045 0.00020 0.00052 0.00013 0.00065 1.91110 A90 1.93072 -0.00070 0.00023 0.00074 0.00097 1.93169 A91 1.91092 0.00001 0.00027 0.00010 0.00036 1.91128 A92 1.91945 0.00029 0.00108 0.00050 0.00158 1.92103 A93 1.85702 0.00009 0.00061 0.00054 0.00115 1.85817 A94 1.92747 -0.00027 -0.00044 -0.00022 -0.00066 1.92681 A95 1.91134 0.00004 -0.00017 -0.00014 -0.00031 1.91103 A96 1.93629 -0.00014 -0.00129 -0.00074 -0.00204 1.93426 A97 1.93517 -0.00001 -0.00009 0.00002 -0.00006 1.93511 A98 2.07269 0.00003 -0.00013 0.00008 -0.00005 2.07265 A99 1.83262 -0.00012 0.00002 -0.00015 -0.00013 1.83250 A100 1.84516 -0.00001 -0.00008 0.00001 -0.00008 1.84508 A101 2.23075 -0.00026 0.00086 0.00074 0.00158 2.23233 A102 2.17537 0.00027 0.00045 -0.00009 0.00034 2.17571 A103 2.05460 -0.00003 0.00022 0.00019 0.00030 2.05490 A104 2.11490 -0.00013 0.00006 -0.00005 -0.00018 2.11472 A105 2.11275 0.00017 0.00050 0.00005 0.00035 2.11310 A106 2.05723 -0.00010 0.00002 0.00032 0.00035 2.05758 A107 2.02707 0.00005 -0.00011 0.00033 0.00023 2.02730 A108 2.07750 0.00009 0.00072 -0.00013 0.00060 2.07810 A109 2.07328 0.00004 -0.00061 -0.00051 -0.00155 2.07172 A110 2.04862 -0.00003 -0.00007 -0.00069 -0.00119 2.04743 A111 2.15682 -0.00005 -0.00092 -0.00075 -0.00210 2.15473 A112 1.94393 0.00001 0.00027 -0.00010 0.00017 1.94410 A113 1.95648 -0.00008 0.00008 -0.00030 -0.00023 1.95625 A114 1.89156 0.00003 -0.00114 0.00066 -0.00047 1.89109 A115 1.91606 -0.00008 0.00100 0.00039 0.00139 1.91745 A116 1.94178 0.00012 -0.00006 0.00030 0.00022 1.94199 A117 1.90445 -0.00009 -0.00005 -0.00019 -0.00026 1.90419 A118 1.85800 0.00002 0.00049 0.00014 0.00063 1.85863 A119 1.90879 0.00007 0.00009 -0.00069 -0.00060 1.90819 A120 1.91014 -0.00003 -0.00022 0.00025 0.00003 1.91017 A121 2.13885 -0.00039 0.00055 -0.00027 0.00029 2.13914 A122 2.10350 -0.00166 0.00034 0.00048 0.00082 2.10432 A123 2.11714 -0.00108 0.00000 -0.00005 -0.00004 2.11710 A124 2.22250 -0.00058 0.00142 -0.00051 0.00090 2.22340 A125 1.81073 -0.00003 -0.00032 0.00004 -0.00028 1.81045 A126 2.01303 0.00002 0.00043 0.00011 0.00055 2.01358 A127 1.78009 0.00008 -0.00034 0.00011 -0.00022 1.77987 A128 2.02558 0.00002 0.00025 -0.00039 -0.00013 2.02545 A129 1.77649 0.00007 -0.00010 0.00011 0.00001 1.77650 A130 2.02271 -0.00014 -0.00007 0.00006 -0.00001 2.02270 A131 2.05247 -0.00001 0.00067 -0.00030 0.00037 2.05284 A132 1.85730 -0.00041 -0.00003 -0.00027 -0.00030 1.85700 A133 1.72734 -0.00024 0.00068 0.00017 0.00085 1.72819 A134 1.98192 -0.00000 -0.00091 0.00025 -0.00066 1.98126 A135 2.01634 -0.00007 -0.00002 0.00023 0.00021 2.01655 A136 1.79448 0.00078 -0.00032 -0.00010 -0.00041 1.79407 A137 2.05006 -0.00004 0.00070 0.00017 0.00086 2.05092 A138 1.75690 0.00051 -0.00024 -0.00014 -0.00039 1.75651 A139 1.72925 0.00032 0.00012 0.00035 0.00047 1.72972 A140 2.07358 -0.00003 0.00032 0.00027 0.00058 2.07417 A141 1.98501 0.00020 -0.00112 -0.00046 -0.00158 1.98344 A142 1.82112 -0.00097 0.00026 -0.00016 0.00010 1.82122 D1 3.12555 -0.00001 0.00005 -0.00016 -0.00010 3.12545 D2 -0.03154 -0.00002 0.00024 -0.00044 -0.00020 -0.03174 D3 -3.14153 -0.00000 0.00064 -0.00016 0.00048 -3.14106 D4 0.01551 0.00001 0.00046 0.00011 0.00057 0.01608 D5 -3.10596 0.00004 -0.00046 -0.00006 -0.00052 -3.10648 D6 0.01970 -0.00003 -0.00007 0.00004 -0.00003 0.01966 D7 3.10521 -0.00003 0.00005 0.00043 0.00048 3.10569 D8 0.22564 -0.00008 -0.00483 -0.00221 -0.00705 0.21860 D9 -0.02085 0.00005 -0.00032 0.00034 0.00002 -0.02084 D10 -2.90041 -0.00000 -0.00521 -0.00230 -0.00752 -2.90793 D11 0.04371 0.00001 0.00120 -0.00037 0.00083 0.04453 D12 -3.09070 0.00006 0.00074 -0.00015 0.00059 -3.09011 D13 3.13321 -0.00002 -0.00019 0.00039 0.00020 3.13341 D14 -0.00120 0.00003 -0.00064 0.00062 -0.00003 -0.00123 D15 -0.05779 -0.00002 -0.00037 -0.00002 -0.00039 -0.05818 D16 3.09084 -0.00001 0.00012 -0.00004 0.00007 3.09091 D17 -3.13304 0.00002 0.00137 -0.00097 0.00039 -3.13264 D18 0.01559 0.00003 0.00186 -0.00100 0.00086 0.01645 D19 -0.01108 0.00000 0.00045 -0.00041 0.00004 -0.01104 D20 3.06694 -0.00004 -0.00122 0.00049 -0.00072 3.06623 D21 -0.00061 0.00001 -0.00110 0.00056 -0.00054 -0.00115 D22 3.13221 -0.00005 -0.00054 0.00029 -0.00025 3.13196 D23 0.01229 -0.00004 0.00057 -0.00056 0.00001 0.01230 D24 2.90250 -0.00009 0.00534 0.00214 0.00747 2.90997 D25 -3.12206 0.00000 0.00011 -0.00034 -0.00022 -3.12228 D26 -0.23184 -0.00004 0.00488 0.00236 0.00724 -0.22461 D27 0.03249 0.00001 -0.00036 0.00014 -0.00022 0.03227 D28 -3.11588 0.00001 -0.00082 0.00017 -0.00066 -3.11654 D29 -2.96663 -0.00001 -0.00310 -0.00060 -0.00370 -2.97033 D30 -0.34466 0.00004 -0.00180 0.00052 -0.00128 -0.34594 D31 0.18209 -0.00001 -0.00261 -0.00063 -0.00323 0.17886 D32 2.80406 0.00005 -0.00130 0.00049 -0.00081 2.80325 D33 0.01734 -0.00002 0.00074 -0.00010 0.00063 0.01797 D34 3.13399 0.00000 -0.00130 -0.00040 -0.00170 3.13229 D35 -3.11437 -0.00002 0.00286 -0.00014 0.00269 -3.11167 D36 0.00228 0.00000 0.00081 -0.00044 0.00036 0.00264 D37 -0.95178 0.00001 0.00114 -0.00005 0.00108 -0.95070 D38 1.05230 0.00000 0.00042 -0.00003 0.00039 1.05270 D39 -3.08630 -0.00002 0.00102 -0.00007 0.00094 -3.08536 D40 2.17993 0.00002 -0.00097 -0.00001 -0.00098 2.17895 D41 -2.09917 0.00001 -0.00169 0.00002 -0.00167 -2.10084 D42 0.04541 -0.00001 -0.00110 -0.00003 -0.00112 0.04429 D43 3.06476 0.00004 -0.00134 0.00057 -0.00074 3.06402 D44 -0.03053 -0.00002 -0.01024 -0.00401 -0.01432 -0.04484 D45 -0.05354 0.00001 0.00057 0.00085 0.00143 -0.05211 D46 3.13436 -0.00004 -0.00833 -0.00373 -0.01215 3.12221 D47 -0.00337 0.00002 0.00089 -0.00011 0.00076 -0.00262 D48 -3.13621 -0.00001 0.00146 0.00023 0.00165 -3.13456 D49 3.13272 0.00002 0.00071 0.00006 0.00077 3.13349 D50 -0.00011 -0.00001 0.00129 0.00039 0.00166 0.00155 D51 -3.09449 -0.00001 -0.00181 -0.00067 -0.00246 -3.09695 D52 0.00085 0.00003 0.00726 0.00390 0.01109 0.01194 D53 0.05247 -0.00001 -0.00164 -0.00083 -0.00247 0.05000 D54 -3.13537 0.00003 0.00743 0.00374 0.01108 -3.12429 D55 3.13318 0.00002 -0.00511 0.00009 -0.00503 3.12815 D56 -0.01686 -0.00002 -0.00676 -0.00178 -0.00855 -0.02540 D57 -0.01723 0.00005 -0.00569 -0.00025 -0.00593 -0.02317 D58 3.11591 0.00001 -0.00733 -0.00212 -0.00945 3.10646 D59 -2.16602 0.00001 0.00094 0.00025 0.00120 -2.16482 D60 2.08854 0.00002 0.00126 0.00017 0.00144 2.08997 D61 -0.04635 0.00002 0.00009 0.00006 0.00015 -0.04620 D62 0.98490 -0.00002 0.00155 0.00061 0.00215 0.98705 D63 -1.04373 -0.00001 0.00187 0.00053 0.00239 -1.04134 D64 3.10457 -0.00001 0.00070 0.00042 0.00111 3.10567 D65 -3.10832 0.00013 0.00674 0.00795 0.01467 -3.09365 D66 -0.06956 -0.00021 -0.01642 -0.01445 -0.03085 -0.10042 D67 0.04146 0.00017 0.00834 0.00977 0.01808 0.05954 D68 3.08021 -0.00017 -0.01483 -0.01264 -0.02744 3.05277 D69 -0.62069 0.00004 -0.00035 0.00062 0.00027 -0.62041 D70 -2.68393 0.00006 0.00035 0.00034 0.00069 -2.68324 D71 1.54383 -0.00005 -0.00068 0.00062 -0.00006 1.54377 D72 1.45103 0.00004 -0.00081 0.00047 -0.00034 1.45069 D73 -0.61221 0.00007 -0.00011 0.00018 0.00007 -0.61213 D74 -2.66764 -0.00005 -0.00114 0.00047 -0.00067 -2.66831 D75 -2.81216 0.00008 -0.00025 0.00067 0.00042 -2.81175 D76 1.40778 0.00010 0.00045 0.00038 0.00084 1.40862 D77 -0.64765 -0.00001 -0.00058 0.00067 0.00009 -0.64756 D78 -1.79611 -0.00004 -0.00068 0.00090 0.00022 -1.79590 D79 0.36135 0.00019 -0.00028 0.00050 0.00022 0.36158 D80 2.45062 -0.00013 -0.00107 0.00103 -0.00004 2.45058 D81 2.42444 0.00006 0.00031 0.00091 0.00122 2.42566 D82 -1.70128 0.00030 0.00072 0.00051 0.00123 -1.70005 D83 0.38799 -0.00002 -0.00007 0.00104 0.00097 0.38895 D84 0.35176 0.00002 -0.00013 0.00080 0.00067 0.35243 D85 2.50923 0.00025 0.00028 0.00040 0.00067 2.50990 D86 -1.68469 -0.00007 -0.00052 0.00093 0.00041 -1.68428 D87 -0.82778 0.00012 -0.00168 0.00106 -0.00061 -0.82840 D88 1.35757 0.00006 -0.00242 0.00115 -0.00127 1.35630 D89 -2.97653 -0.00001 -0.00197 0.00114 -0.00083 -2.97735 D90 0.62928 -0.00005 -0.00237 -0.00152 -0.00389 0.62539 D91 -1.47363 -0.00003 -0.00251 -0.00093 -0.00345 -1.47707 D92 2.81195 -0.00012 -0.00300 -0.00102 -0.00402 2.80794 D93 2.62891 -0.00004 -0.00181 -0.00088 -0.00269 2.62622 D94 0.52600 -0.00003 -0.00195 -0.00028 -0.00225 0.52376 D95 -1.47160 -0.00011 -0.00244 -0.00037 -0.00281 -1.47442 D96 -1.48700 -0.00002 -0.00267 -0.00106 -0.00373 -1.49073 D97 2.69327 -0.00000 -0.00281 -0.00047 -0.00329 2.68999 D98 0.69567 -0.00009 -0.00330 -0.00056 -0.00385 0.69181 D99 -2.93142 0.00000 0.00194 0.00046 0.00239 -2.92902 D100 -0.79874 -0.00014 0.00128 -0.00026 0.00102 -0.79773 D101 1.29648 0.00003 0.00195 0.00022 0.00217 1.29865 D102 1.35076 -0.00009 0.00163 0.00025 0.00188 1.35263 D103 -2.79975 -0.00023 0.00097 -0.00047 0.00050 -2.79926 D104 -0.70453 -0.00006 0.00164 0.00001 0.00165 -0.70288 D105 -0.79164 0.00001 0.00228 0.00026 0.00253 -0.78911 D106 1.34103 -0.00014 0.00161 -0.00046 0.00115 1.34219 D107 -2.84693 0.00003 0.00229 0.00002 0.00231 -2.84462 D108 2.18049 0.00009 -0.00140 0.00181 0.00041 2.18090 D109 -1.98369 0.00010 -0.00132 0.00161 0.00029 -1.98340 D110 0.03912 0.00010 -0.00170 0.00145 -0.00026 0.03886 D111 2.79261 0.00005 0.00222 -0.00119 0.00103 2.79364 D112 0.65843 -0.00009 0.00140 -0.00107 0.00033 0.65876 D113 -1.42951 -0.00000 0.00142 -0.00145 -0.00003 -1.42954 D114 -1.43662 -0.00005 0.00072 -0.00105 -0.00032 -1.43694 D115 2.71239 -0.00019 -0.00010 -0.00092 -0.00102 2.71137 D116 0.62444 -0.00010 -0.00008 -0.00130 -0.00138 0.62306 D117 0.71508 -0.00005 0.00139 -0.00118 0.00021 0.71529 D118 -1.41909 -0.00019 0.00057 -0.00106 -0.00049 -1.41958 D119 2.77615 -0.00010 0.00059 -0.00144 -0.00085 2.77530 D120 1.24477 0.00007 -0.00006 -0.00019 -0.00025 1.24452 D121 -0.93248 0.00027 0.00113 -0.00013 0.00099 -0.93148 D122 -2.93700 0.00010 0.00040 -0.00014 0.00026 -2.93674 D123 1.91991 0.00006 0.00124 0.00132 0.00256 1.92247 D124 -0.17220 0.00003 0.00020 0.00152 0.00172 -0.17048 D125 -2.30219 0.00007 0.00124 0.00113 0.00236 -2.29983 D126 -2.24565 0.00006 0.00150 0.00062 0.00212 -2.24353 D127 1.94543 0.00003 0.00046 0.00082 0.00128 1.94671 D128 -0.18456 0.00007 0.00150 0.00043 0.00192 -0.18264 D129 -0.21092 0.00002 0.00177 0.00060 0.00238 -0.20854 D130 -2.30303 -0.00001 0.00073 0.00080 0.00154 -2.30149 D131 1.85016 0.00003 0.00177 0.00041 0.00218 1.85234 D132 1.50369 0.00000 -0.00035 0.00056 0.00020 1.50389 D133 -0.69357 0.00003 -0.00014 0.00076 0.00061 -0.69296 D134 -2.64615 0.00007 -0.00055 0.00061 0.00006 -2.64610 D135 0.94990 0.00005 -0.00039 -0.00030 -0.00069 0.94921 D136 3.06592 0.00017 -0.00147 -0.00065 -0.00212 3.06380 D137 -1.08488 -0.00015 -0.00111 0.00004 -0.00107 -1.08595 D138 -1.19767 -0.00008 -0.00083 0.00001 -0.00082 -1.19849 D139 0.91835 0.00004 -0.00191 -0.00034 -0.00225 0.91610 D140 3.05074 -0.00028 -0.00155 0.00035 -0.00120 3.04953 D141 3.01843 0.00002 -0.00044 -0.00025 -0.00068 3.01775 D142 -1.14874 0.00015 -0.00151 -0.00060 -0.00211 -1.15085 D143 0.98364 -0.00018 -0.00115 0.00009 -0.00106 0.98258 D144 -2.04797 -0.00000 -0.00048 -0.00186 -0.00234 -2.05031 D145 -0.00055 -0.00008 0.00003 -0.00203 -0.00201 -0.00256 D146 2.14499 0.00004 -0.00052 -0.00175 -0.00227 2.14272 D147 -2.72339 -0.00009 -0.00193 -0.00059 -0.00252 -2.72591 D148 1.44887 -0.00011 -0.00268 -0.00090 -0.00358 1.44530 D149 -0.67374 0.00011 -0.00129 -0.00007 -0.00137 -0.67511 D150 1.43699 0.00002 -0.00166 0.00002 -0.00165 1.43534 D151 -0.67394 -0.00000 -0.00242 -0.00028 -0.00270 -0.67664 D152 -2.79655 0.00022 -0.00103 0.00054 -0.00049 -2.79704 D153 -0.59131 -0.00007 -0.00252 -0.00040 -0.00291 -0.59423 D154 -2.70224 -0.00010 -0.00327 -0.00070 -0.00397 -2.70621 D155 1.45833 0.00013 -0.00189 0.00012 -0.00176 1.45657 D156 -1.40984 0.00002 -0.00125 0.00036 -0.00088 -1.41072 D157 0.62230 0.00006 -0.00077 0.00029 -0.00047 0.62183 D158 2.75044 -0.00001 -0.00063 0.00055 -0.00008 2.75036 D159 -3.03765 0.00003 0.00983 0.00552 0.01535 -3.02230 D160 0.41186 0.00003 0.00414 0.00236 0.00650 0.41836 D161 -0.87530 0.00014 0.01032 0.00556 0.01589 -0.85942 D162 2.57421 0.00014 0.00463 0.00240 0.00704 2.58124 D163 1.16060 0.00006 0.01005 0.00610 0.01614 1.17674 D164 -1.67308 0.00006 0.00436 0.00294 0.00729 -1.66578 D165 1.66685 0.00009 -0.00039 0.00216 0.00176 1.66861 D166 -0.39585 0.00014 -0.00005 0.00209 0.00204 -0.39381 D167 -2.56354 0.00009 0.00019 0.00166 0.00185 -2.56169 D168 3.13941 -0.00007 -0.00526 -0.00236 -0.00762 3.13180 D169 0.04567 -0.00012 -0.01455 -0.00710 -0.02164 0.02403 D170 -1.04467 -0.00000 -0.00413 -0.00247 -0.00660 -1.05127 D171 2.14477 -0.00005 -0.01342 -0.00721 -0.02062 2.12415 D172 1.05713 0.00001 -0.00458 -0.00216 -0.00674 1.05039 D173 -2.03661 -0.00004 -0.01386 -0.00690 -0.02077 -2.05738 D174 1.75952 -0.00001 0.00037 -0.00058 -0.00020 1.75932 D175 -0.27191 -0.00005 -0.00040 -0.00039 -0.00078 -0.27269 D176 -2.47730 -0.00009 0.00026 -0.00086 -0.00060 -2.47790 D177 2.70042 0.00067 0.00066 0.00139 0.00205 2.70247 D178 0.65049 0.00047 -0.00011 0.00183 0.00171 0.65220 D179 -1.50430 0.00097 0.00022 0.00125 0.00147 -1.50282 D180 -2.09170 -0.00032 0.00938 0.00508 0.01446 -2.07724 D181 -0.02796 -0.00024 0.00995 0.00542 0.01537 -0.01259 D182 2.10409 -0.00065 0.00843 0.00456 0.01299 2.11707 D183 2.73935 0.00000 0.00196 0.00072 0.00268 2.74203 D184 0.50464 -0.00001 0.00158 0.00112 0.00270 0.50734 D185 -1.70283 0.00010 0.00166 0.00088 0.00254 -1.70029 D186 -1.55665 0.00001 -0.00461 -0.00233 -0.00695 -1.56360 D187 0.67028 0.00003 -0.00413 -0.00242 -0.00655 0.66374 D188 2.88282 -0.00009 -0.00413 -0.00250 -0.00663 2.87618 D189 1.27359 0.00006 0.00195 -0.00218 -0.00022 1.27337 D190 -0.97120 0.00044 0.00272 -0.00204 0.00067 -0.97054 D191 -2.82643 -0.00021 0.00281 -0.00193 0.00089 -2.82554 D192 -0.21133 -0.00017 -0.01260 -0.00826 -0.02086 -0.23220 D193 -2.49030 -0.00052 -0.01329 -0.00861 -0.02190 -2.51220 D194 1.93272 0.00029 -0.01354 -0.00849 -0.02203 1.91069 D195 -3.05876 0.00018 0.00253 0.00067 0.00320 -3.05556 D196 -1.19113 0.00019 0.00207 0.00078 0.00284 -1.18829 D197 1.02327 0.00018 0.00227 0.00041 0.00268 1.02595 D198 1.73107 -0.00002 0.00174 -0.00159 0.00014 1.73122 D199 -0.55429 0.00034 0.00156 -0.00116 0.00041 -0.55388 D200 -2.74543 -0.00012 0.00236 -0.00153 0.00083 -2.74460 D201 2.79991 -0.00010 -0.00135 -0.00352 -0.00487 2.79504 D202 0.53586 -0.00045 -0.00229 -0.00380 -0.00609 0.52977 D203 -1.69694 0.00016 -0.00123 -0.00323 -0.00446 -1.70140 D204 -2.64770 0.00015 0.00297 0.00104 0.00402 -2.64368 D205 -0.43950 -0.00007 0.00428 0.00092 0.00520 -0.43430 D206 1.72911 0.00046 0.00289 0.00130 0.00418 1.73330 D207 -3.01069 -0.00028 -0.00993 -0.00409 -0.01403 -3.02471 D208 -0.82071 -0.00002 -0.00958 -0.00390 -0.01348 -0.83419 D209 1.46524 -0.00069 -0.00977 -0.00401 -0.01378 1.45146 Item Value Threshold Converged? Maximum Force 0.001664 0.002500 YES RMS Force 0.000193 0.001667 YES Maximum Displacement 0.123993 0.010000 NO RMS Displacement 0.019697 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.226000 -4.338625 -4.006430 2 1 0 -1.792182 -0.661544 1.267164 3 1 0 7.383737 0.407860 3.452773 4 1 0 5.162011 0.679579 2.500734 5 1 0 6.160403 -1.543968 -0.912679 6 1 0 9.130298 -0.211399 1.681109 7 1 0 8.574950 -1.685022 2.450713 8 1 0 -5.706995 1.404304 0.933130 9 1 0 2.836254 0.801082 2.552863 10 1 0 -4.042469 -0.274027 1.360412 11 1 0 3.433680 -1.469323 2.000781 12 1 0 -4.865533 1.924285 -1.695308 13 1 0 1.874551 1.098466 -0.332353 14 1 0 -4.426513 -1.363615 -1.475203 15 1 0 4.133466 -0.820943 -0.683846 16 1 0 -4.244084 3.425602 0.158525 17 1 0 -3.157890 2.198019 0.858416 18 1 0 3.297062 3.208147 1.312508 19 1 0 1.543368 2.952694 1.524119 20 1 0 1.774223 -4.471239 -2.053929 21 1 0 1.760133 -3.353128 -0.722731 22 1 0 10.526559 -2.812827 -0.669143 23 1 0 10.283858 -1.913774 0.794286 24 1 0 -7.261103 0.211656 -0.134726 25 1 0 0.394677 0.682227 1.363295 26 1 0 1.268333 -1.608649 0.710981 27 6 0 -1.835622 -3.866188 -3.107514 28 6 0 -1.660105 -1.363636 0.457517 29 6 0 -0.825606 -2.784734 -0.900834 30 6 0 -2.100706 -2.510390 -1.390784 31 6 0 -0.028224 -3.656407 -1.677688 32 6 0 7.150808 -0.064867 2.503092 33 6 0 5.920234 0.089320 2.000930 34 6 0 6.473426 -1.154309 0.049931 35 6 0 7.742042 -1.364365 0.465666 36 6 0 8.609922 -2.134003 -0.461278 37 6 0 8.237737 -0.851521 1.807813 38 6 0 -5.434788 0.795942 0.058669 39 6 0 2.314635 0.411369 1.664664 40 6 0 -4.678505 -0.488604 0.494975 41 6 0 3.038086 -0.862642 1.175247 42 6 0 -4.378903 1.499703 -0.812731 43 6 0 2.562781 1.362983 0.482260 44 6 0 -3.830185 -0.820414 -0.737118 45 6 0 4.182464 -0.303712 0.279330 46 6 0 -3.590390 2.580299 -0.072117 47 6 0 2.387817 2.826464 0.842040 48 7 0 -2.668044 -3.016979 -2.487764 49 7 0 -0.580818 -4.202365 -2.781577 50 7 0 -0.577751 -2.063578 0.257649 51 7 0 -2.645599 -1.590397 -0.495072 52 7 0 5.525090 -0.471353 0.777970 53 7 0 1.247537 -3.965454 -1.354736 54 7 0 9.902737 -2.329750 -0.040003 55 8 0 -7.170872 -3.100639 1.891922 56 8 0 -5.929331 -1.358665 3.229976 57 8 0 -1.106294 1.495566 -2.291409 58 8 0 1.343775 5.544206 -1.649644 59 8 0 8.222172 -2.590709 -1.537239 60 8 0 -7.778696 -0.586379 1.534749 61 8 0 -0.713289 1.726256 0.305267 62 8 0 0.198431 5.056018 0.667842 63 8 0 -3.456881 0.470983 -1.252927 64 8 0 3.911285 1.097895 0.104027 65 8 0 -6.554514 0.515929 -0.741625 66 8 0 0.962959 0.195162 1.993215 67 8 0 2.183897 -1.623211 0.342968 68 8 0 -5.491931 -1.626671 0.793739 69 8 0 -2.544519 3.107484 -0.906476 70 8 0 2.172167 3.631013 -0.352404 71 8 0 -0.137511 3.565574 -1.463992 72 15 0 -6.704739 -1.569292 1.839181 73 15 0 -1.104586 2.385573 -0.970653 74 15 0 0.857294 4.506253 -0.532395 75 1 0 -7.930850 -3.260255 1.307065 76 1 0 -6.525896 -1.068424 3.940830 77 1 0 -1.878373 0.886907 -2.253785 78 1 0 0.950420 6.416809 -1.483169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0817931 0.0297089 0.0250444 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7622.3915480017 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65128726 A.U. after 10 cycles Convg = 0.7401D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001696108 RMS 0.000177411 Step number 86 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.13D+00 RLast= 9.49D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24150 0.00090 0.00225 0.00305 0.00366 Eigenvalues --- 0.00475 0.00651 0.00723 0.00796 0.00903 Eigenvalues --- 0.01082 0.01130 0.01305 0.01462 0.01561 Eigenvalues --- 0.01637 0.01860 0.01970 0.02024 0.02087 Eigenvalues --- 0.02229 0.02230 0.02262 0.02328 0.02342 Eigenvalues --- 0.02419 0.02461 0.02596 0.02612 0.02645 Eigenvalues --- 0.02672 0.02845 0.02919 0.02926 0.03183 Eigenvalues --- 0.03279 0.03426 0.03560 0.03685 0.03743 Eigenvalues --- 0.03930 0.04004 0.04156 0.04392 0.04561 Eigenvalues --- 0.04805 0.04849 0.04961 0.05049 0.05148 Eigenvalues --- 0.05247 0.05310 0.05365 0.05469 0.05544 Eigenvalues --- 0.05691 0.05767 0.05783 0.05833 0.05913 Eigenvalues --- 0.06045 0.06120 0.06230 0.06404 0.06578 Eigenvalues --- 0.06835 0.07118 0.07138 0.07367 0.07665 Eigenvalues --- 0.08098 0.08503 0.08602 0.08779 0.08821 Eigenvalues --- 0.10012 0.10368 0.11117 0.11143 0.11932 Eigenvalues --- 0.12025 0.12121 0.12964 0.13857 0.14183 Eigenvalues --- 0.14348 0.14596 0.14756 0.15171 0.15244 Eigenvalues --- 0.15474 0.15533 0.15743 0.15895 0.15946 Eigenvalues --- 0.15991 0.15995 0.16001 0.16009 0.16032 Eigenvalues --- 0.16062 0.16107 0.16167 0.16494 0.16584 Eigenvalues --- 0.16831 0.17313 0.17562 0.17912 0.18617 Eigenvalues --- 0.19050 0.19528 0.20126 0.20313 0.20553 Eigenvalues --- 0.20702 0.21030 0.21278 0.21570 0.21923 Eigenvalues --- 0.22261 0.22415 0.22739 0.23245 0.23457 Eigenvalues --- 0.23513 0.23677 0.23969 0.24715 0.24958 Eigenvalues --- 0.25024 0.25169 0.25180 0.25242 0.25459 Eigenvalues --- 0.25704 0.25876 0.26379 0.27082 0.27230 Eigenvalues --- 0.27798 0.28041 0.28259 0.28943 0.29586 Eigenvalues --- 0.30250 0.33810 0.33902 0.33975 0.34076 Eigenvalues --- 0.34159 0.34201 0.34248 0.34311 0.34313 Eigenvalues --- 0.34341 0.34390 0.34448 0.34504 0.34519 Eigenvalues --- 0.34730 0.34911 0.36607 0.36662 0.37384 Eigenvalues --- 0.38487 0.38754 0.39673 0.39742 0.40077 Eigenvalues --- 0.40897 0.41821 0.42777 0.43054 0.43750 Eigenvalues --- 0.44292 0.44460 0.45719 0.48239 0.48483 Eigenvalues --- 0.48569 0.49191 0.49801 0.50580 0.50869 Eigenvalues --- 0.50898 0.51138 0.51520 0.51903 0.52719 Eigenvalues --- 0.53070 0.53322 0.53525 0.55298 0.55514 Eigenvalues --- 0.56067 0.56644 0.57177 0.57728 0.59408 Eigenvalues --- 0.60603 0.60939 0.61171 0.61817 0.62290 Eigenvalues --- 0.63827 0.65840 0.71129 0.74262 0.76618 Eigenvalues --- 0.76805 0.77422 0.79642 0.87167 0.92967 Eigenvalues --- 0.94155 0.95038 0.96215 0.97736 0.99443 Eigenvalues --- 0.99842 1.00118 1.00365 1.01379 1.03052 Eigenvalues --- 2.14005 5.08124 19.321531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.241497 Eigenvector: 1 R1 0.00603 R2 0.00132 R3 0.00770 R4 0.01086 R5 0.00369 R6 -0.00605 R7 0.00288 R8 -0.00754 R9 0.01427 R10 -0.00163 R11 -0.00830 R12 0.00150 R13 0.00040 R14 -0.00095 R15 0.00242 R16 -0.00128 R17 -0.00238 R18 0.00284 R19 -0.00150 R20 0.00179 R21 0.00556 R22 0.00835 R23 0.00782 R24 0.00186 R25 0.00901 R26 0.01810 R27 -0.00071 R28 -0.00382 R29 -0.00075 R30 -0.00721 R31 -0.00033 R32 0.01183 R33 0.01140 R34 -0.00323 R35 0.00907 R36 -0.00093 R37 -0.00761 R38 -0.00507 R39 -0.00104 R40 0.00862 R41 0.00143 R42 0.01556 R43 0.00322 R44 0.00013 R45 0.00972 R46 -0.00390 R47 -0.01970 R48 0.01976 R49 0.00159 R50 0.02262 R51 -0.00956 R52 0.04767 R53 -0.01666 R54 0.02516 R55 -0.00377 R56 -0.02000 R57 0.01374 R58 -0.00164 R59 0.03182 R60 0.01265 R61 -0.00315 R62 -0.00331 R63 0.01608 R64 -0.00680 R65 0.04030 R66 -0.03018 R67 -0.00015 R68 0.00597 R69 0.00995 R70 0.01070 R71 -0.00111 R72 -0.00731 R73 0.02197 R74 0.01150 R75 0.00859 R76 0.00402 R77 0.00619 R78 -0.03336 R79 -0.00652 R80 0.02746 R81 0.02353 R82 -0.06576 A1 0.00133 A2 0.00212 A3 -0.00274 A4 0.01020 A5 -0.01418 A6 0.00484 A7 -0.01116 A8 -0.00692 A9 0.02065 A10 0.01082 A11 0.00442 A12 -0.01533 A13 0.00073 A14 0.01373 A15 -0.01457 A16 -0.00358 A17 -0.00047 A18 0.00413 A19 -0.00178 A20 -0.00621 A21 0.00832 A22 -0.01613 A23 0.01480 A24 0.00144 A25 -0.00621 A26 0.00619 A27 0.00010 A28 -0.00461 A29 0.00456 A30 0.00009 A31 -0.00109 A32 0.00680 A33 0.00044 A34 -0.00352 A35 0.00328 A36 -0.00557 A37 0.00736 A38 0.01351 A39 -0.00642 A40 -0.00298 A41 -0.02119 A42 0.01067 A43 -0.01528 A44 -0.02075 A45 0.04914 A46 0.01727 A47 -0.00400 A48 -0.03094 A49 -0.02233 A50 -0.01713 A51 -0.00648 A52 0.01681 A53 0.03355 A54 -0.00496 A55 0.00142 A56 0.01353 A57 -0.00479 A58 0.02098 A59 -0.02641 A60 -0.00346 A61 -0.00582 A62 -0.01683 A63 0.01055 A64 0.00065 A65 -0.00009 A66 0.01301 A67 0.02407 A68 0.01198 A69 -0.00144 A70 -0.00153 A71 -0.01069 A72 -0.02295 A73 0.01343 A74 0.00170 A75 -0.02760 A76 -0.05043 A77 0.00305 A78 0.06005 A79 0.02380 A80 0.01628 A81 -0.01281 A82 -0.00373 A83 -0.02186 A84 -0.00239 A85 0.00016 A86 -0.00255 A87 -0.04293 A88 0.01750 A89 0.01634 A90 0.00835 A91 -0.00169 A92 -0.01797 A93 0.05257 A94 0.04827 A95 -0.01698 A96 -0.06430 A97 -0.00143 A98 0.00518 A99 0.00042 A100 -0.00343 A101 0.01905 A102 -0.01190 A103 -0.01416 A104 -0.01967 A105 0.03281 A106 0.01020 A107 -0.00048 A108 0.02087 A109 0.00461 A110 0.00282 A111 0.00518 A112 -0.00841 A113 -0.01039 A114 0.01080 A115 -0.00494 A116 -0.00061 A117 0.03630 A118 -0.01981 A119 0.02802 A120 -0.07554 A121 0.00303 A122 0.04382 A123 -0.07239 A124 -0.04851 A125 -0.01936 A126 0.00175 A127 0.01952 A128 0.01127 A129 -0.00310 A130 -0.01055 A131 0.00957 A132 -0.03135 A133 -0.01970 A134 0.03370 A135 -0.02549 A136 0.02858 A137 -0.01130 A138 0.05280 A139 0.02897 A140 -0.00503 A141 0.05124 A142 -0.12270 D1 -0.02586 D2 0.03254 D3 0.02784 D4 -0.03037 D5 -0.01724 D6 0.04506 D7 0.04205 D8 0.02925 D9 -0.01895 D10 -0.03174 D11 -0.01436 D12 0.00028 D13 0.02922 D14 0.04387 D15 0.01762 D16 0.03572 D17 -0.03646 D18 -0.01835 D19 -0.05486 D20 -0.00324 D21 -0.00878 D22 -0.02654 D23 -0.01585 D24 0.00213 D25 -0.00122 D26 0.01675 D27 0.00198 D28 -0.01534 D29 -0.05561 D30 0.00781 D31 -0.03732 D32 0.02609 D33 -0.00344 D34 0.01218 D35 -0.01171 D36 0.00391 D37 -0.01452 D38 -0.01394 D39 -0.01594 D40 -0.00627 D41 -0.00569 D42 -0.00770 D43 0.01529 D44 0.04984 D45 0.00066 D46 0.03521 D47 -0.02146 D48 -0.03089 D49 0.00411 D50 -0.00532 D51 0.02489 D52 -0.01065 D53 0.00001 D54 -0.03554 D55 0.00888 D56 0.01204 D57 0.01842 D58 0.02159 D59 0.00320 D60 0.00225 D61 0.00832 D62 -0.00682 D63 -0.00777 D64 -0.00169 D65 -0.03738 D66 0.06290 D67 -0.04049 D68 0.05980 D69 -0.01611 D70 0.00486 D71 -0.01772 D72 0.00118 D73 0.02215 D74 -0.00043 D75 0.00281 D76 0.02378 D77 0.00120 D78 -0.00109 D79 -0.02697 D80 -0.01048 D81 -0.01402 D82 -0.03991 D83 -0.02342 D84 0.00701 D85 -0.01888 D86 -0.00239 D87 0.04194 D88 0.03030 D89 0.02181 D90 -0.01037 D91 -0.04049 D92 -0.03598 D93 -0.03124 D94 -0.06136 D95 -0.05685 D96 -0.05952 D97 -0.08964 D98 -0.08513 D99 0.05008 D100 0.08173 D101 0.04616 D102 0.06685 D103 0.09851 D104 0.06293 D105 0.07648 D106 0.10813 D107 0.07256 D108 0.19254 D109 0.20549 D110 0.20325 D111 0.03641 D112 0.06096 D113 0.01224 D114 0.01183 D115 0.03638 D116 -0.01234 D117 0.05742 D118 0.08197 D119 0.03325 D120 0.02605 D121 0.03622 D122 -0.00121 D123 0.05367 D124 0.01711 D125 0.03940 D126 0.07503 D127 0.03846 D128 0.06076 D129 0.05357 D130 0.01700 D131 0.03930 D132 -0.05241 D133 -0.03096 D134 -0.04090 D135 -0.09817 D136 -0.08812 D137 -0.04910 D138 -0.07815 D139 -0.06809 D140 -0.02908 D141 -0.08734 D142 -0.07728 D143 -0.03826 D144 0.01356 D145 0.01204 D146 0.02021 D147 -0.11441 D148 -0.13193 D149 -0.10001 D150 -0.15301 D151 -0.17052 D152 -0.13861 D153 -0.12330 D154 -0.14081 D155 -0.10889 D156 -0.03343 D157 -0.01186 D158 -0.03218 D159 0.09553 D160 0.07813 D161 0.07908 D162 0.06167 D163 0.09427 D164 0.07687 D165 0.00901 D166 0.00475 D167 0.03077 D168 -0.08469 D169 -0.04807 D170 -0.04422 D171 -0.00760 D172 -0.07744 D173 -0.04083 D174 -0.02213 D175 -0.03155 D176 -0.01125 D177 0.07347 D178 0.08852 D179 0.04957 D180 0.07560 D181 0.09417 D182 0.10122 D183 -0.01764 D184 -0.01813 D185 -0.02043 D186 0.02525 D187 0.01967 D188 0.01088 D189 -0.01733 D190 -0.04308 D191 -0.05890 D192 0.13632 D193 0.10608 D194 0.21505 D195 -0.12200 D196 -0.13790 D197 -0.13248 D198 -0.06913 D199 -0.08167 D200 -0.08986 D201 -0.16890 D202 -0.19631 D203 -0.15263 D204 -0.07984 D205 -0.09611 D206 -0.04800 D207 0.08327 D208 0.11464 D209 0.04652 Cosine: 0.411 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.04973551 RMS(Int)= 0.00067795 Iteration 2 RMS(Cart)= 0.00120338 RMS(Int)= 0.00019602 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00019602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05593 0.00001 0.00000 0.00017 0.00017 2.05611 R2 2.04047 -0.00005 0.00000 0.00010 0.00010 2.04057 R3 2.05244 -0.00001 0.00000 0.00027 0.00027 2.05271 R4 2.04677 0.00004 0.00000 0.00016 0.00016 2.04692 R5 2.04967 0.00004 0.00000 0.00028 0.00028 2.04995 R6 2.08939 -0.00002 0.00000 0.00087 0.00087 2.09025 R7 2.08877 -0.00001 0.00000 -0.00065 -0.00065 2.08813 R8 2.07774 -0.00001 0.00000 0.00035 0.00035 2.07808 R9 2.08116 -0.00005 0.00000 0.00014 0.00014 2.08130 R10 2.06972 -0.00002 0.00000 -0.00019 -0.00019 2.06953 R11 2.07531 -0.00000 0.00000 0.00019 0.00019 2.07550 R12 2.06666 0.00001 0.00000 0.00012 0.00012 2.06677 R13 2.07631 0.00006 0.00000 -0.00023 -0.00023 2.07609 R14 2.06616 0.00001 0.00000 -0.00017 -0.00017 2.06598 R15 2.06805 -0.00001 0.00000 0.00004 0.00004 2.06809 R16 2.06581 0.00004 0.00000 0.00024 0.00024 2.06606 R17 2.06930 -0.00006 0.00000 0.00021 0.00021 2.06951 R18 2.06469 0.00001 0.00000 -0.00003 -0.00003 2.06467 R19 2.06513 -0.00002 0.00000 -0.00034 -0.00034 2.06479 R20 1.91048 -0.00005 0.00000 0.00016 0.00016 1.91064 R21 1.92449 -0.00012 0.00000 0.00005 0.00005 1.92453 R22 1.90697 0.00006 0.00000 0.00049 0.00049 1.90746 R23 1.90322 0.00006 0.00000 0.00062 0.00062 1.90383 R24 1.85172 0.00002 0.00000 0.00012 0.00012 1.85183 R25 1.84863 0.00006 0.00000 -0.00011 -0.00011 1.84852 R26 1.86490 -0.00009 0.00000 -0.00030 -0.00030 1.86461 R27 2.53405 -0.00003 0.00000 -0.00011 -0.00011 2.53393 R28 2.53095 0.00003 0.00000 0.00006 0.00006 2.53101 R29 2.46488 0.00012 0.00000 0.00021 0.00021 2.46509 R30 2.62532 -0.00013 0.00000 -0.00025 -0.00024 2.62508 R31 2.63290 0.00009 0.00000 0.00004 0.00004 2.63293 R32 2.67190 0.00008 0.00000 0.00029 0.00029 2.67219 R33 2.62092 0.00006 0.00000 -0.00057 -0.00059 2.62034 R34 2.52253 0.00001 0.00000 0.00024 0.00024 2.52277 R35 2.63588 -0.00009 0.00000 -0.00026 -0.00025 2.63563 R36 2.55078 -0.00008 0.00000 -0.00001 -0.00001 2.55077 R37 2.55454 0.00005 0.00000 -0.00043 -0.00043 2.55411 R38 2.52846 0.00001 0.00000 0.00011 0.00011 2.52857 R39 2.85571 0.00011 0.00000 0.00035 0.00033 2.85604 R40 2.64975 -0.00008 0.00000 -0.00056 -0.00054 2.64921 R41 2.55382 -0.00005 0.00000 0.00029 0.00029 2.55411 R42 2.60193 0.00017 0.00000 -0.00061 -0.00058 2.60135 R43 2.80596 -0.00036 0.00000 0.00005 0.00005 2.80601 R44 2.87218 0.00003 0.00000 -0.00016 -0.00018 2.87200 R45 2.59599 0.00039 0.00000 0.00159 0.00159 2.59758 R46 2.32722 0.00004 0.00000 -0.00025 -0.00025 2.32697 R47 2.93510 -0.00008 0.00000 0.00104 0.00104 2.93614 R48 2.90890 0.00019 0.00000 -0.00055 -0.00055 2.90835 R49 2.65415 -0.00011 0.00000 -0.00082 -0.00082 2.65333 R50 2.91901 0.00010 0.00000 0.00048 0.00048 2.91949 R51 2.90626 -0.00009 0.00000 -0.00082 -0.00082 2.90544 R52 2.66023 0.00000 0.00000 0.00067 0.00067 2.66090 R53 2.89554 0.00004 0.00000 -0.00071 -0.00071 2.89483 R54 2.70311 0.00045 0.00000 -0.00154 -0.00154 2.70158 R55 2.94256 0.00005 0.00000 0.00033 0.00033 2.94289 R56 2.67301 -0.00025 0.00000 -0.00003 -0.00003 2.67297 R57 2.88946 -0.00029 0.00000 0.00119 0.00119 2.89065 R58 2.73988 -0.00007 0.00000 -0.00025 -0.00025 2.73964 R59 2.86705 0.00007 0.00000 -0.00038 -0.00038 2.86667 R60 2.69363 -0.00000 0.00000 0.00001 0.00001 2.69365 R61 2.70878 0.00026 0.00000 -0.00046 -0.00046 2.70832 R62 2.72089 -0.00025 0.00000 0.00121 0.00121 2.72210 R63 2.72500 0.00008 0.00000 0.00129 0.00129 2.72630 R64 2.71803 0.00012 0.00000 -0.00067 -0.00067 2.71737 R65 2.71748 -0.00005 0.00000 -0.00296 -0.00296 2.71452 R66 2.75181 -0.00024 0.00000 0.00024 0.00024 2.75205 R67 3.02656 -0.00026 0.00000 0.00002 0.00002 3.02658 R68 1.83712 0.00009 0.00000 0.00028 0.00028 1.83740 R69 3.03531 0.00004 0.00000 0.00040 0.00040 3.03571 R70 1.83745 0.00004 0.00000 0.00017 0.00017 1.83762 R71 3.00966 0.00002 0.00000 -0.00077 -0.00077 3.00889 R72 1.85923 -0.00051 0.00000 -0.00019 -0.00019 1.85904 R73 3.02489 0.00030 0.00000 -0.00118 -0.00118 3.02371 R74 1.83593 0.00002 0.00000 -0.00005 -0.00005 1.83589 R75 2.81066 0.00019 0.00000 -0.00012 -0.00012 2.81054 R76 2.81295 -0.00020 0.00000 0.00084 0.00084 2.81379 R77 2.78817 0.00005 0.00000 -0.00017 -0.00017 2.78800 R78 3.02778 -0.00048 0.00000 0.00147 0.00147 3.02925 R79 3.04632 -0.00014 0.00000 0.00068 0.00068 3.04699 R80 3.00421 0.00014 0.00000 -0.00300 -0.00300 3.00121 R81 3.03006 0.00082 0.00000 -0.00121 -0.00121 3.02885 R82 3.12941 -0.00088 0.00000 0.00470 0.00470 3.13412 A1 2.01986 0.00001 0.00000 -0.00007 -0.00007 2.01979 A2 2.01335 0.00001 0.00000 -0.00004 -0.00004 2.01332 A3 2.24988 -0.00003 0.00000 0.00011 0.00011 2.24998 A4 2.17162 -0.00002 0.00000 -0.00067 -0.00068 2.17094 A5 2.13354 -0.00002 0.00000 0.00071 0.00071 2.13424 A6 1.97792 0.00003 0.00000 -0.00003 -0.00001 1.97791 A7 2.03119 -0.00009 0.00000 -0.00022 -0.00021 2.03098 A8 1.93360 -0.00003 0.00000 0.00016 0.00016 1.93376 A9 2.31680 0.00012 0.00000 0.00004 0.00004 2.31684 A10 2.21834 0.00004 0.00000 0.00015 0.00015 2.21849 A11 1.83544 0.00001 0.00000 -0.00010 -0.00008 1.83536 A12 2.22938 -0.00005 0.00000 -0.00006 -0.00007 2.22931 A13 2.05761 0.00003 0.00000 0.00006 0.00006 2.05767 A14 2.14351 -0.00003 0.00000 -0.00006 -0.00006 2.14344 A15 2.08204 0.00000 0.00000 0.00000 0.00000 2.08205 A16 2.06605 0.00002 0.00000 0.00047 0.00047 2.06651 A17 2.06533 0.00001 0.00000 -0.00035 -0.00035 2.06497 A18 2.15175 -0.00003 0.00000 -0.00017 -0.00016 2.15159 A19 2.13347 -0.00005 0.00000 0.00083 0.00080 2.13427 A20 2.00767 -0.00000 0.00000 -0.00077 -0.00080 2.00687 A21 2.14175 0.00006 0.00000 -0.00018 -0.00012 2.14163 A22 2.08070 -0.00001 0.00000 -0.00035 -0.00038 2.08032 A23 2.03610 0.00004 0.00000 0.00048 0.00045 2.03655 A24 2.16638 -0.00002 0.00000 -0.00012 -0.00007 2.16631 A25 2.02328 0.00001 0.00000 -0.00034 -0.00034 2.02293 A26 2.12393 0.00003 0.00000 -0.00016 -0.00016 2.12377 A27 2.13593 -0.00004 0.00000 0.00049 0.00048 2.13642 A28 2.01803 0.00003 0.00000 -0.00022 -0.00023 2.01781 A29 2.15749 0.00006 0.00000 -0.00003 -0.00004 2.15744 A30 2.10760 -0.00009 0.00000 0.00017 0.00016 2.10777 A31 1.83066 0.00000 0.00000 -0.00091 -0.00092 1.82974 A32 1.90920 0.00003 0.00000 -0.00254 -0.00253 1.90667 A33 1.93632 -0.00000 0.00000 0.00143 0.00144 1.93775 A34 1.92236 0.00001 0.00000 0.00233 0.00234 1.92470 A35 1.93764 -0.00002 0.00000 -0.00062 -0.00062 1.93703 A36 1.92554 -0.00001 0.00000 0.00025 0.00022 1.92577 A37 1.93344 -0.00003 0.00000 -0.00139 -0.00139 1.93205 A38 1.94667 0.00008 0.00000 -0.00026 -0.00026 1.94641 A39 1.94563 -0.00002 0.00000 0.00051 0.00051 1.94614 A40 1.77535 -0.00010 0.00000 -0.00028 -0.00028 1.77507 A41 1.96424 0.00004 0.00000 0.00032 0.00032 1.96456 A42 1.89172 0.00003 0.00000 0.00108 0.00108 1.89280 A43 1.90240 0.00007 0.00000 0.00001 0.00001 1.90241 A44 1.90147 -0.00004 0.00000 0.00203 0.00203 1.90350 A45 1.89747 -0.00003 0.00000 0.00010 0.00010 1.89757 A46 1.76316 0.00003 0.00000 0.00025 0.00025 1.76341 A47 1.97902 -0.00009 0.00000 0.00011 0.00011 1.97912 A48 2.01462 0.00006 0.00000 -0.00233 -0.00233 2.01229 A49 1.92059 -0.00006 0.00000 -0.00266 -0.00265 1.91794 A50 1.93510 -0.00001 0.00000 0.00040 0.00040 1.93550 A51 1.89765 0.00003 0.00000 0.00071 0.00070 1.89836 A52 1.79548 0.00009 0.00000 0.00041 0.00041 1.79589 A53 2.02615 -0.00008 0.00000 0.00051 0.00051 2.02667 A54 1.88651 0.00003 0.00000 0.00069 0.00069 1.88720 A55 1.96727 0.00002 0.00000 -0.00050 -0.00050 1.96676 A56 1.94557 -0.00000 0.00000 -0.00091 -0.00091 1.94466 A57 1.94206 -0.00002 0.00000 0.00043 0.00043 1.94249 A58 1.80334 -0.00006 0.00000 0.00037 0.00037 1.80371 A59 1.92525 -0.00004 0.00000 0.00005 0.00005 1.92530 A60 1.87368 0.00011 0.00000 0.00060 0.00060 1.87428 A61 1.90617 -0.00007 0.00000 0.00018 0.00018 1.90635 A62 1.92409 0.00004 0.00000 0.00016 0.00016 1.92425 A63 1.88958 0.00005 0.00000 0.00019 0.00020 1.88977 A64 1.98520 0.00023 0.00000 -0.00068 -0.00068 1.98452 A65 1.85844 -0.00003 0.00000 -0.00002 -0.00003 1.85842 A66 1.89710 -0.00023 0.00000 0.00020 0.00020 1.89730 A67 1.89651 0.00006 0.00000 -0.00023 -0.00023 1.89627 A68 1.91326 -0.00004 0.00000 -0.00221 -0.00221 1.91105 A69 1.92952 -0.00005 0.00000 -0.00057 -0.00057 1.92895 A70 1.97789 -0.00019 0.00000 -0.00075 -0.00076 1.97713 A71 1.81479 0.00003 0.00000 0.00189 0.00189 1.81668 A72 1.92988 0.00020 0.00000 0.00204 0.00204 1.93192 A73 1.92671 -0.00002 0.00000 0.00016 0.00016 1.92686 A74 1.87323 -0.00002 0.00000 0.00076 0.00076 1.87399 A75 1.92322 0.00001 0.00000 -0.00187 -0.00187 1.92134 A76 2.02425 0.00015 0.00000 -0.00029 -0.00029 2.02396 A77 1.81047 -0.00004 0.00000 0.00031 0.00031 1.81077 A78 1.90500 -0.00009 0.00000 0.00077 0.00077 1.90577 A79 1.87951 -0.00000 0.00000 0.00137 0.00137 1.88088 A80 1.86615 -0.00003 0.00000 0.00061 0.00061 1.86676 A81 1.92288 0.00003 0.00000 -0.00044 -0.00044 1.92245 A82 2.03039 0.00008 0.00000 -0.00019 -0.00020 2.03020 A83 1.85600 0.00002 0.00000 0.00067 0.00067 1.85667 A84 1.90814 -0.00009 0.00000 -0.00202 -0.00202 1.90612 A85 1.90375 -0.00010 0.00000 -0.00018 -0.00018 1.90357 A86 1.91802 0.00039 0.00000 -0.00186 -0.00186 1.91616 A87 1.84818 0.00038 0.00000 0.00034 0.00034 1.84852 A88 1.94826 0.00007 0.00000 -0.00106 -0.00106 1.94720 A89 1.91110 0.00019 0.00000 0.00120 0.00120 1.91230 A90 1.93169 -0.00090 0.00000 0.00162 0.00162 1.93331 A91 1.91128 0.00005 0.00000 0.00077 0.00077 1.91206 A92 1.92103 0.00016 0.00000 0.00336 0.00336 1.92439 A93 1.85817 -0.00009 0.00000 0.00294 0.00295 1.86111 A94 1.92681 -0.00033 0.00000 -0.00171 -0.00172 1.92509 A95 1.91103 -0.00001 0.00000 -0.00055 -0.00057 1.91046 A96 1.93426 0.00024 0.00000 -0.00461 -0.00461 1.92964 A97 1.93511 0.00000 0.00000 -0.00012 -0.00012 1.93499 A98 2.07265 0.00004 0.00000 -0.00001 -0.00001 2.07263 A99 1.83250 -0.00006 0.00000 -0.00008 -0.00009 1.83241 A100 1.84508 0.00005 0.00000 0.00006 0.00003 1.84512 A101 2.23233 -0.00016 0.00000 0.00363 0.00358 2.23591 A102 2.17571 0.00011 0.00000 0.00052 0.00045 2.17616 A103 2.05490 -0.00002 0.00000 0.00079 0.00068 2.05557 A104 2.11472 -0.00011 0.00000 -0.00016 -0.00040 2.11432 A105 2.11310 0.00013 0.00000 0.00043 0.00019 2.11329 A106 2.05758 -0.00009 0.00000 0.00111 0.00110 2.05868 A107 2.02730 0.00005 0.00000 0.00075 0.00074 2.02804 A108 2.07810 0.00006 0.00000 0.00143 0.00142 2.07952 A109 2.07172 0.00005 0.00000 -0.00507 -0.00745 2.06428 A110 2.04743 -0.00007 0.00000 -0.00457 -0.00687 2.04056 A111 2.15473 -0.00004 0.00000 -0.00646 -0.00875 2.14598 A112 1.94410 0.00001 0.00000 0.00038 0.00038 1.94449 A113 1.95625 -0.00009 0.00000 -0.00085 -0.00085 1.95540 A114 1.89109 0.00010 0.00000 -0.00076 -0.00076 1.89033 A115 1.91745 -0.00013 0.00000 0.00287 0.00287 1.92032 A116 1.94199 0.00012 0.00000 0.00043 0.00042 1.94242 A117 1.90419 -0.00006 0.00000 -0.00028 -0.00028 1.90391 A118 1.85863 -0.00005 0.00000 0.00070 0.00070 1.85933 A119 1.90819 0.00011 0.00000 -0.00081 -0.00081 1.90738 A120 1.91017 -0.00004 0.00000 0.00043 0.00043 1.91061 A121 2.13914 -0.00039 0.00000 0.00029 0.00029 2.13943 A122 2.10432 -0.00170 0.00000 0.00191 0.00191 2.10623 A123 2.11710 -0.00077 0.00000 -0.00010 -0.00010 2.11700 A124 2.22340 0.00001 0.00000 -0.00040 -0.00040 2.22300 A125 1.81045 0.00001 0.00000 -0.00042 -0.00042 1.81003 A126 2.01358 -0.00001 0.00000 0.00101 0.00101 2.01459 A127 1.77987 0.00006 0.00000 -0.00059 -0.00059 1.77928 A128 2.02545 -0.00001 0.00000 -0.00053 -0.00053 2.02492 A129 1.77650 0.00009 0.00000 0.00033 0.00033 1.77683 A130 2.02270 -0.00011 0.00000 0.00008 0.00008 2.02278 A131 2.05284 -0.00009 0.00000 0.00054 0.00054 2.05338 A132 1.85700 -0.00031 0.00000 -0.00018 -0.00018 1.85682 A133 1.72819 -0.00029 0.00000 0.00107 0.00107 1.72926 A134 1.98126 0.00002 0.00000 -0.00134 -0.00134 1.97992 A135 2.01655 0.00008 0.00000 0.00080 0.00080 2.01735 A136 1.79407 0.00062 0.00000 -0.00081 -0.00081 1.79326 A137 2.05092 -0.00004 0.00000 0.00189 0.00189 2.05280 A138 1.75651 0.00029 0.00000 -0.00114 -0.00114 1.75538 A139 1.72972 0.00006 0.00000 0.00134 0.00134 1.73106 A140 2.07417 -0.00003 0.00000 0.00145 0.00144 2.07561 A141 1.98344 0.00025 0.00000 -0.00334 -0.00334 1.98009 A142 1.82122 -0.00057 0.00000 -0.00012 -0.00012 1.82109 D1 3.12545 -0.00000 0.00000 -0.00027 -0.00027 3.12517 D2 -0.03174 -0.00002 0.00000 -0.00004 -0.00004 -0.03178 D3 -3.14106 -0.00001 0.00000 0.00091 0.00091 -3.14015 D4 0.01608 0.00001 0.00000 0.00067 0.00067 0.01676 D5 -3.10648 0.00006 0.00000 -0.00132 -0.00133 -3.10781 D6 0.01966 -0.00004 0.00000 -0.00015 -0.00015 0.01952 D7 3.10569 -0.00003 0.00000 0.00177 0.00178 3.10747 D8 0.21860 -0.00004 0.00000 -0.01565 -0.01566 0.20294 D9 -0.02084 0.00007 0.00000 0.00064 0.00064 -0.02020 D10 -2.90793 0.00006 0.00000 -0.01678 -0.01680 -2.92473 D11 0.04453 0.00000 0.00000 0.00128 0.00128 0.04581 D12 -3.09011 0.00005 0.00000 0.00107 0.00107 -3.08903 D13 3.13341 -0.00001 0.00000 0.00101 0.00100 3.13441 D14 -0.00123 0.00004 0.00000 0.00080 0.00079 -0.00044 D15 -0.05818 -0.00002 0.00000 -0.00052 -0.00052 -0.05870 D16 3.09091 -0.00002 0.00000 -0.00021 -0.00021 3.09071 D17 -3.13264 -0.00000 0.00000 -0.00017 -0.00017 -3.13281 D18 0.01645 -0.00000 0.00000 0.00015 0.00015 0.01660 D19 -0.01104 -0.00000 0.00000 -0.00042 -0.00041 -0.01146 D20 3.06623 -0.00002 0.00000 -0.00076 -0.00076 3.06546 D21 -0.00115 0.00002 0.00000 -0.00099 -0.00099 -0.00213 D22 3.13196 -0.00004 0.00000 -0.00073 -0.00073 3.13123 D23 0.01230 -0.00006 0.00000 -0.00083 -0.00083 0.01147 D24 2.90997 -0.00010 0.00000 0.01645 0.01643 2.92640 D25 -3.12228 -0.00001 0.00000 -0.00104 -0.00104 -3.12332 D26 -0.22461 -0.00006 0.00000 0.01624 0.01622 -0.20839 D27 0.03227 0.00002 0.00000 -0.00032 -0.00032 0.03195 D28 -3.11654 0.00002 0.00000 -0.00063 -0.00063 -3.11717 D29 -2.97033 0.00003 0.00000 -0.00807 -0.00808 -2.97841 D30 -0.34594 0.00005 0.00000 -0.00124 -0.00124 -0.34718 D31 0.17886 0.00003 0.00000 -0.00775 -0.00776 0.17110 D32 2.80325 0.00005 0.00000 -0.00092 -0.00092 2.80233 D33 0.01797 -0.00003 0.00000 0.00108 0.00108 0.01906 D34 3.13229 -0.00000 0.00000 -0.00420 -0.00420 3.12809 D35 -3.11167 -0.00004 0.00000 0.00519 0.00519 -3.10648 D36 0.00264 -0.00002 0.00000 -0.00009 -0.00009 0.00255 D37 -0.95070 -0.00001 0.00000 0.00085 0.00084 -0.94986 D38 1.05270 0.00001 0.00000 -0.00039 -0.00039 1.05231 D39 -3.08536 -0.00002 0.00000 0.00058 0.00058 -3.08478 D40 2.17895 -0.00000 0.00000 -0.00325 -0.00326 2.17569 D41 -2.10084 0.00002 0.00000 -0.00449 -0.00449 -2.10533 D42 0.04429 -0.00001 0.00000 -0.00352 -0.00352 0.04077 D43 3.06402 0.00006 0.00000 0.00100 0.00100 3.06502 D44 -0.04484 0.00000 0.00000 -0.03592 -0.03592 -0.08076 D45 -0.05211 0.00003 0.00000 0.00590 0.00591 -0.04620 D46 3.12221 -0.00002 0.00000 -0.03101 -0.03101 3.09120 D47 -0.00262 0.00002 0.00000 0.00157 0.00157 -0.00105 D48 -3.13456 -0.00001 0.00000 0.00358 0.00359 -3.13097 D49 3.13349 0.00001 0.00000 0.00223 0.00223 3.13571 D50 0.00155 -0.00001 0.00000 0.00424 0.00424 0.00579 D51 -3.09695 -0.00002 0.00000 -0.00740 -0.00741 -3.10436 D52 0.01194 0.00003 0.00000 0.02947 0.02947 0.04142 D53 0.05000 -0.00002 0.00000 -0.00805 -0.00805 0.04195 D54 -3.12429 0.00003 0.00000 0.02882 0.02883 -3.09546 D55 3.12815 0.00005 0.00000 -0.00898 -0.00898 3.11917 D56 -0.02540 0.00005 0.00000 -0.01670 -0.01670 -0.04210 D57 -0.02317 0.00007 0.00000 -0.01102 -0.01102 -0.03418 D58 3.10646 0.00007 0.00000 -0.01873 -0.01873 3.08773 D59 -2.16482 -0.00000 0.00000 0.00363 0.00363 -2.16119 D60 2.08997 0.00001 0.00000 0.00426 0.00426 2.09423 D61 -0.04620 0.00002 0.00000 0.00155 0.00155 -0.04465 D62 0.98705 -0.00003 0.00000 0.00579 0.00579 0.99284 D63 -1.04134 -0.00001 0.00000 0.00642 0.00642 -1.03492 D64 3.10567 0.00000 0.00000 0.00371 0.00370 3.10938 D65 -3.09365 0.00019 0.00000 0.04346 0.04319 -3.05046 D66 -0.10042 -0.00024 0.00000 -0.08440 -0.08413 -0.18454 D67 0.05954 0.00019 0.00000 0.05094 0.05067 0.11021 D68 3.05277 -0.00025 0.00000 -0.07692 -0.07665 2.97612 D69 -0.62041 0.00003 0.00000 0.00001 0.00001 -0.62040 D70 -2.68324 0.00002 0.00000 0.00053 0.00053 -2.68271 D71 1.54377 -0.00004 0.00000 -0.00086 -0.00086 1.54291 D72 1.45069 0.00005 0.00000 -0.00106 -0.00106 1.44963 D73 -0.61213 0.00004 0.00000 -0.00054 -0.00054 -0.61267 D74 -2.66831 -0.00002 0.00000 -0.00193 -0.00193 -2.67024 D75 -2.81175 0.00005 0.00000 0.00018 0.00018 -2.81157 D76 1.40862 0.00004 0.00000 0.00070 0.00070 1.40932 D77 -0.64756 -0.00002 0.00000 -0.00069 -0.00069 -0.64825 D78 -1.79590 -0.00004 0.00000 0.00152 0.00152 -1.79437 D79 0.36158 0.00012 0.00000 0.00138 0.00138 0.36296 D80 2.45058 -0.00005 0.00000 0.00121 0.00121 2.45180 D81 2.42566 0.00001 0.00000 0.00341 0.00341 2.42907 D82 -1.70005 0.00018 0.00000 0.00327 0.00327 -1.69678 D83 0.38895 0.00001 0.00000 0.00310 0.00310 0.39205 D84 0.35243 0.00001 0.00000 0.00273 0.00273 0.35516 D85 2.50990 0.00017 0.00000 0.00259 0.00259 2.51250 D86 -1.68428 -0.00000 0.00000 0.00243 0.00243 -1.68185 D87 -0.82840 0.00010 0.00000 0.00007 0.00008 -0.82832 D88 1.35630 0.00008 0.00000 -0.00113 -0.00113 1.35517 D89 -2.97735 -0.00001 0.00000 -0.00067 -0.00067 -2.97802 D90 0.62539 -0.00003 0.00000 -0.00672 -0.00672 0.61867 D91 -1.47707 -0.00001 0.00000 -0.00560 -0.00559 -1.48267 D92 2.80794 -0.00008 0.00000 -0.00650 -0.00650 2.80144 D93 2.62622 -0.00004 0.00000 -0.00432 -0.00432 2.62190 D94 0.52376 -0.00001 0.00000 -0.00320 -0.00320 0.52056 D95 -1.47442 -0.00008 0.00000 -0.00410 -0.00410 -1.47852 D96 -1.49073 0.00001 0.00000 -0.00692 -0.00692 -1.49766 D97 2.68999 0.00004 0.00000 -0.00580 -0.00580 2.68419 D98 0.69181 -0.00003 0.00000 -0.00670 -0.00670 0.68512 D99 -2.92902 -0.00001 0.00000 0.00443 0.00443 -2.92459 D100 -0.79773 -0.00015 0.00000 0.00094 0.00094 -0.79679 D101 1.29865 0.00001 0.00000 0.00422 0.00423 1.30288 D102 1.35263 -0.00009 0.00000 0.00354 0.00354 1.35618 D103 -2.79926 -0.00023 0.00000 0.00005 0.00005 -2.79920 D104 -0.70288 -0.00007 0.00000 0.00334 0.00334 -0.69954 D105 -0.78911 -0.00004 0.00000 0.00449 0.00449 -0.78462 D106 1.34219 -0.00018 0.00000 0.00100 0.00100 1.34319 D107 -2.84462 -0.00002 0.00000 0.00428 0.00428 -2.84034 D108 2.18090 0.00007 0.00000 0.00538 0.00538 2.18628 D109 -1.98340 0.00008 0.00000 0.00554 0.00554 -1.97786 D110 0.03886 0.00010 0.00000 0.00429 0.00429 0.04315 D111 2.79364 0.00000 0.00000 0.00202 0.00202 2.79567 D112 0.65876 -0.00007 0.00000 0.00109 0.00109 0.65985 D113 -1.42954 -0.00002 0.00000 0.00008 0.00008 -1.42946 D114 -1.43694 -0.00002 0.00000 -0.00066 -0.00066 -1.43760 D115 2.71137 -0.00010 0.00000 -0.00159 -0.00159 2.70977 D116 0.62306 -0.00004 0.00000 -0.00260 -0.00260 0.62046 D117 0.71529 -0.00005 0.00000 0.00050 0.00050 0.71579 D118 -1.41958 -0.00013 0.00000 -0.00044 -0.00044 -1.42002 D119 2.77530 -0.00007 0.00000 -0.00144 -0.00144 2.77385 D120 1.24452 0.00004 0.00000 -0.00053 -0.00053 1.24399 D121 -0.93148 0.00016 0.00000 0.00207 0.00207 -0.92942 D122 -2.93674 0.00007 0.00000 0.00077 0.00077 -2.93597 D123 1.92247 0.00003 0.00000 0.00193 0.00193 1.92440 D124 -0.17048 0.00003 0.00000 0.00023 0.00023 -0.17024 D125 -2.29983 0.00008 0.00000 0.00245 0.00246 -2.29737 D126 -2.24353 0.00002 0.00000 0.00108 0.00108 -2.24245 D127 1.94671 0.00002 0.00000 -0.00061 -0.00061 1.94610 D128 -0.18264 0.00007 0.00000 0.00161 0.00161 -0.18103 D129 -0.20854 -0.00001 0.00000 0.00156 0.00156 -0.20698 D130 -2.30149 -0.00001 0.00000 -0.00013 -0.00013 -2.30162 D131 1.85234 0.00004 0.00000 0.00209 0.00209 1.85443 D132 1.50389 0.00003 0.00000 -0.00196 -0.00196 1.50193 D133 -0.69296 0.00005 0.00000 -0.00166 -0.00166 -0.69461 D134 -2.64610 0.00009 0.00000 -0.00243 -0.00243 -2.64852 D135 0.94921 -0.00002 0.00000 -0.00110 -0.00110 0.94811 D136 3.06380 0.00017 0.00000 -0.00330 -0.00329 3.06051 D137 -1.08595 -0.00018 0.00000 -0.00135 -0.00135 -1.08730 D138 -1.19849 -0.00013 0.00000 -0.00097 -0.00097 -1.19946 D139 0.91610 0.00007 0.00000 -0.00316 -0.00316 0.91294 D140 3.04953 -0.00028 0.00000 -0.00122 -0.00122 3.04831 D141 3.01775 -0.00007 0.00000 -0.00065 -0.00065 3.01710 D142 -1.15085 0.00012 0.00000 -0.00284 -0.00284 -1.15369 D143 0.98258 -0.00023 0.00000 -0.00090 -0.00090 0.98168 D144 -2.05031 0.00002 0.00000 -0.00548 -0.00548 -2.05579 D145 -0.00256 -0.00006 0.00000 -0.00518 -0.00518 -0.00774 D146 2.14272 0.00007 0.00000 -0.00590 -0.00590 2.13682 D147 -2.72591 -0.00012 0.00000 -0.00530 -0.00530 -2.73120 D148 1.44530 -0.00006 0.00000 -0.00734 -0.00734 1.43796 D149 -0.67511 0.00002 0.00000 -0.00241 -0.00241 -0.67752 D150 1.43534 -0.00003 0.00000 -0.00289 -0.00289 1.43246 D151 -0.67664 0.00002 0.00000 -0.00493 -0.00493 -0.68157 D152 -2.79704 0.00010 0.00000 0.00000 -0.00000 -2.79705 D153 -0.59423 -0.00008 0.00000 -0.00615 -0.00615 -0.60038 D154 -2.70621 -0.00002 0.00000 -0.00820 -0.00819 -2.71440 D155 1.45657 0.00005 0.00000 -0.00326 -0.00327 1.45331 D156 -1.41072 0.00003 0.00000 -0.00296 -0.00296 -1.41368 D157 0.62183 0.00009 0.00000 -0.00247 -0.00247 0.61936 D158 2.75036 -0.00002 0.00000 -0.00116 -0.00116 2.74920 D159 -3.02230 -0.00002 0.00000 0.03349 0.03350 -2.98881 D160 0.41836 -0.00001 0.00000 0.01294 0.01294 0.43130 D161 -0.85942 0.00005 0.00000 0.03410 0.03411 -0.82531 D162 2.58124 0.00006 0.00000 0.01356 0.01355 2.59479 D163 1.17674 0.00003 0.00000 0.03486 0.03487 1.21161 D164 -1.66578 0.00004 0.00000 0.01432 0.01431 -1.65147 D165 1.66861 0.00006 0.00000 0.00420 0.00420 1.67280 D166 -0.39381 0.00009 0.00000 0.00473 0.00473 -0.38908 D167 -2.56169 -0.00001 0.00000 0.00448 0.00448 -2.55720 D168 3.13180 -0.00004 0.00000 -0.02197 -0.02197 3.10983 D169 0.02403 -0.00009 0.00000 -0.06012 -0.06012 -0.03609 D170 -1.05127 -0.00001 0.00000 -0.01988 -0.01988 -1.07115 D171 2.12415 -0.00007 0.00000 -0.05803 -0.05803 2.06612 D172 1.05039 -0.00001 0.00000 -0.02070 -0.02070 1.02969 D173 -2.05738 -0.00006 0.00000 -0.05886 -0.05885 -2.11623 D174 1.75932 -0.00005 0.00000 0.00262 0.00262 1.76194 D175 -0.27269 -0.00008 0.00000 0.00085 0.00085 -0.27183 D176 -2.47790 -0.00013 0.00000 0.00191 0.00191 -2.47599 D177 2.70247 0.00046 0.00000 0.00643 0.00643 2.70890 D178 0.65220 0.00028 0.00000 0.00585 0.00585 0.65805 D179 -1.50282 0.00067 0.00000 0.00527 0.00527 -1.49755 D180 -2.07724 -0.00034 0.00000 0.03420 0.03420 -2.04304 D181 -0.01259 -0.00034 0.00000 0.03647 0.03647 0.02388 D182 2.11707 -0.00060 0.00000 0.03093 0.03094 2.14801 D183 2.74203 -0.00002 0.00000 0.00580 0.00580 2.74783 D184 0.50734 -0.00000 0.00000 0.00614 0.00614 0.51348 D185 -1.70029 0.00010 0.00000 0.00585 0.00585 -1.69444 D186 -1.56360 0.00003 0.00000 -0.01688 -0.01688 -1.58048 D187 0.66374 0.00002 0.00000 -0.01627 -0.01627 0.64747 D188 2.87618 -0.00006 0.00000 -0.01624 -0.01624 2.85994 D189 1.27337 0.00002 0.00000 -0.00440 -0.00440 1.26897 D190 -0.97054 0.00033 0.00000 -0.00282 -0.00282 -0.97335 D191 -2.82554 -0.00015 0.00000 -0.00228 -0.00228 -2.82783 D192 -0.23220 -0.00019 0.00000 -0.05223 -0.05223 -0.28443 D193 -2.51220 -0.00036 0.00000 -0.05449 -0.05449 -2.56669 D194 1.91069 0.00015 0.00000 -0.05443 -0.05443 1.85625 D195 -3.05556 0.00012 0.00000 0.00387 0.00387 -3.05169 D196 -1.18829 0.00017 0.00000 0.00335 0.00335 -1.18494 D197 1.02595 0.00017 0.00000 0.00298 0.00298 1.02893 D198 1.73122 -0.00019 0.00000 -0.00199 -0.00199 1.72922 D199 -0.55388 0.00017 0.00000 -0.00154 -0.00154 -0.55542 D200 -2.74460 -0.00037 0.00000 -0.00118 -0.00118 -2.74578 D201 2.79504 -0.00028 0.00000 -0.01582 -0.01582 2.77922 D202 0.52977 -0.00046 0.00000 -0.01837 -0.01837 0.51140 D203 -1.70140 -0.00027 0.00000 -0.01477 -0.01477 -1.71618 D204 -2.64368 0.00015 0.00000 0.00956 0.00956 -2.63412 D205 -0.43430 -0.00013 0.00000 0.01144 0.01144 -0.42286 D206 1.73330 0.00040 0.00000 0.00964 0.00964 1.74293 D207 -3.02471 -0.00018 0.00000 -0.03184 -0.03183 -3.05655 D208 -0.83419 -0.00006 0.00000 -0.03039 -0.03040 -0.86459 D209 1.45146 -0.00038 0.00000 -0.03101 -0.03101 1.42045 Item Value Threshold Converged? Maximum Force 0.001696 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.332014 0.010000 NO RMS Displacement 0.049680 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.184928 -4.228309 -4.109921 2 1 0 -1.782413 -0.706858 1.271453 3 1 0 7.379871 0.487507 3.424626 4 1 0 5.172870 0.781721 2.442032 5 1 0 6.150122 -1.568363 -0.891545 6 1 0 9.125665 -0.215878 1.687385 7 1 0 8.538139 -1.657400 2.491906 8 1 0 -5.698293 1.354605 0.990871 9 1 0 2.820589 0.808283 2.540345 10 1 0 -4.010227 -0.306992 1.369774 11 1 0 3.449300 -1.449891 1.981029 12 1 0 -4.903729 1.921479 -1.641749 13 1 0 1.858117 1.107107 -0.344728 14 1 0 -4.424496 -1.368521 -1.472304 15 1 0 4.137565 -0.789105 -0.704884 16 1 0 -4.267964 3.399636 0.224184 17 1 0 -3.161038 2.171894 0.890713 18 1 0 3.254261 3.227097 1.311368 19 1 0 1.502790 2.946972 1.512677 20 1 0 1.808858 -4.406247 -2.147589 21 1 0 1.788822 -3.322255 -0.787685 22 1 0 10.494611 -2.880573 -0.598931 23 1 0 10.271629 -1.900229 0.810488 24 1 0 -7.256492 0.158599 -0.068764 25 1 0 0.384720 0.665273 1.338421 26 1 0 1.283668 -1.616969 0.695363 27 6 0 -1.799017 -3.780287 -3.196580 28 6 0 -1.645024 -1.383104 0.440891 29 6 0 -0.800230 -2.759908 -0.955803 30 6 0 -2.074935 -2.476564 -1.441694 31 6 0 0.003451 -3.604546 -1.755961 32 6 0 7.144093 -0.008360 2.487364 33 6 0 5.921947 0.158625 1.968823 34 6 0 6.464332 -1.153953 0.060451 35 6 0 7.724880 -1.378443 0.493324 36 6 0 8.582334 -2.195808 -0.401970 37 6 0 8.220321 -0.836510 1.823976 38 6 0 -5.433886 0.761252 0.103569 39 6 0 2.306004 0.416780 1.648743 40 6 0 -4.656457 -0.520563 0.511800 41 6 0 3.044476 -0.847790 1.156484 42 6 0 -4.399034 1.487940 -0.773716 43 6 0 2.544816 1.374639 0.470031 44 6 0 -3.823466 -0.827390 -0.736652 45 6 0 4.181124 -0.274089 0.259764 46 6 0 -3.608712 2.564786 -0.028280 47 6 0 2.352682 2.834399 0.835276 48 7 0 -2.637110 -2.953522 -2.554652 49 7 0 -0.543435 -4.119976 -2.877227 50 7 0 -0.559133 -2.072674 0.224156 51 7 0 -2.626193 -1.585181 -0.521486 52 7 0 5.526750 -0.425823 0.757390 53 7 0 1.279380 -3.917436 -1.438381 54 7 0 9.871295 -2.397314 0.030987 55 8 0 -7.092162 -3.178171 1.920404 56 8 0 -5.856981 -1.429781 3.255518 57 8 0 -1.154684 1.540714 -2.307224 58 8 0 1.318468 5.566469 -1.636579 59 8 0 8.187731 -2.691627 -1.457787 60 8 0 -7.741711 -0.669255 1.594748 61 8 0 -0.718970 1.725555 0.286765 62 8 0 0.177551 5.073053 0.682986 63 8 0 -3.474871 0.474853 -1.244209 64 8 0 3.895087 1.124618 0.087842 65 8 0 -6.562826 0.479267 -0.682198 66 8 0 0.955150 0.185268 1.971718 67 8 0 2.198269 -1.618169 0.325102 68 8 0 -5.451493 -1.670735 0.809825 69 8 0 -2.580575 3.114650 -0.867329 70 8 0 2.129762 3.635676 -0.360189 71 8 0 -0.188320 3.602997 -1.457082 72 15 0 -6.649752 -1.639581 1.874175 73 15 0 -1.136136 2.405573 -0.970476 74 15 0 0.825494 4.526809 -0.524672 75 1 0 -7.855157 -3.345652 1.341459 76 1 0 -6.445383 -1.140194 3.973529 77 1 0 -1.919865 0.923829 -2.265573 78 1 0 0.899827 6.431212 -1.492393 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810972 0.0298569 0.0251553 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7625.3258157774 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65135280 A.U. after 11 cycles Convg = 0.7615D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001525876 RMS 0.000209242 Step number 87 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 2.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24051 0.00091 0.00210 0.00294 0.00362 Eigenvalues --- 0.00474 0.00655 0.00706 0.00782 0.00911 Eigenvalues --- 0.01078 0.01129 0.01301 0.01464 0.01562 Eigenvalues --- 0.01650 0.01859 0.01970 0.02025 0.02086 Eigenvalues --- 0.02229 0.02245 0.02278 0.02329 0.02349 Eigenvalues --- 0.02418 0.02453 0.02596 0.02613 0.02629 Eigenvalues --- 0.02671 0.02828 0.02903 0.02922 0.03169 Eigenvalues --- 0.03277 0.03455 0.03559 0.03678 0.03740 Eigenvalues --- 0.03933 0.04018 0.04154 0.04419 0.04572 Eigenvalues --- 0.04790 0.04845 0.04960 0.05045 0.05130 Eigenvalues --- 0.05280 0.05305 0.05369 0.05472 0.05569 Eigenvalues --- 0.05683 0.05755 0.05783 0.05841 0.05965 Eigenvalues --- 0.06042 0.06123 0.06265 0.06396 0.06571 Eigenvalues --- 0.06857 0.07117 0.07143 0.07344 0.07672 Eigenvalues --- 0.08101 0.08502 0.08616 0.08760 0.08826 Eigenvalues --- 0.10018 0.10371 0.11116 0.11161 0.11892 Eigenvalues --- 0.12031 0.12130 0.12994 0.13864 0.14166 Eigenvalues --- 0.14346 0.14599 0.14779 0.15149 0.15247 Eigenvalues --- 0.15461 0.15540 0.15749 0.15899 0.15949 Eigenvalues --- 0.15990 0.15998 0.16001 0.16008 0.16038 Eigenvalues --- 0.16063 0.16106 0.16160 0.16468 0.16609 Eigenvalues --- 0.16837 0.17347 0.17487 0.17916 0.18620 Eigenvalues --- 0.19070 0.19510 0.20122 0.20263 0.20557 Eigenvalues --- 0.20687 0.21045 0.21285 0.21575 0.21890 Eigenvalues --- 0.22290 0.22478 0.22748 0.23240 0.23455 Eigenvalues --- 0.23526 0.23674 0.23984 0.24692 0.24937 Eigenvalues --- 0.25012 0.25112 0.25175 0.25241 0.25475 Eigenvalues --- 0.25703 0.25882 0.26360 0.27016 0.27240 Eigenvalues --- 0.27763 0.28104 0.28250 0.28947 0.29597 Eigenvalues --- 0.30307 0.33807 0.33904 0.33979 0.34078 Eigenvalues --- 0.34154 0.34203 0.34248 0.34310 0.34315 Eigenvalues --- 0.34340 0.34393 0.34450 0.34505 0.34534 Eigenvalues --- 0.34721 0.34942 0.36567 0.36649 0.37396 Eigenvalues --- 0.38545 0.38771 0.39661 0.39730 0.40066 Eigenvalues --- 0.40904 0.41791 0.42816 0.43039 0.43774 Eigenvalues --- 0.44309 0.44428 0.45512 0.48230 0.48470 Eigenvalues --- 0.48569 0.49164 0.49798 0.50582 0.50774 Eigenvalues --- 0.50879 0.51067 0.51495 0.51804 0.52724 Eigenvalues --- 0.53018 0.53312 0.53471 0.55337 0.55515 Eigenvalues --- 0.56046 0.56747 0.57093 0.57663 0.59808 Eigenvalues --- 0.60618 0.61090 0.61220 0.61782 0.62309 Eigenvalues --- 0.63802 0.65760 0.71205 0.74395 0.76486 Eigenvalues --- 0.76786 0.77255 0.78806 0.86772 0.93610 Eigenvalues --- 0.94155 0.94476 0.95645 0.97072 0.99403 Eigenvalues --- 0.99724 1.00114 1.00439 1.01702 1.02963 Eigenvalues --- 2.15175 5.06872 19.297731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.240514 Eigenvector: 1 R1 0.00556 R2 0.00131 R3 0.00697 R4 0.01021 R5 0.00294 R6 -0.00641 R7 0.00271 R8 -0.00822 R9 0.01335 R10 -0.00139 R11 -0.00884 R12 0.00116 R13 0.00051 R14 -0.00074 R15 0.00275 R16 -0.00174 R17 -0.00230 R18 0.00305 R19 -0.00145 R20 0.00119 R21 0.00491 R22 0.00887 R23 0.00864 R24 0.00140 R25 0.00858 R26 0.01789 R27 -0.00044 R28 -0.00397 R29 -0.00116 R30 -0.00672 R31 -0.00060 R32 0.01144 R33 0.01231 R34 -0.00356 R35 0.00897 R36 -0.00067 R37 -0.00748 R38 -0.00498 R39 -0.00151 R40 0.00987 R41 0.00173 R42 0.01454 R43 0.00328 R44 0.00041 R45 0.01091 R46 -0.00362 R47 -0.02067 R48 0.01982 R49 0.00320 R50 0.02122 R51 -0.00873 R52 0.04729 R53 -0.01547 R54 0.02678 R55 -0.00364 R56 -0.01980 R57 0.01219 R58 -0.00226 R59 0.03039 R60 0.01296 R61 -0.00281 R62 -0.00549 R63 0.01575 R64 -0.00898 R65 0.04387 R66 -0.02966 R67 -0.00017 R68 0.00509 R69 0.00949 R70 0.01024 R71 0.00032 R72 -0.00537 R73 0.02323 R74 0.01174 R75 0.00831 R76 0.00231 R77 0.00606 R78 -0.03458 R79 -0.00660 R80 0.03060 R81 0.02407 R82 -0.06795 A1 0.00150 A2 0.00212 A3 -0.00293 A4 0.01021 A5 -0.01429 A6 0.00488 A7 -0.01076 A8 -0.00733 A9 0.02072 A10 0.01066 A11 0.00484 A12 -0.01560 A13 0.00051 A14 0.01411 A15 -0.01474 A16 -0.00471 A17 -0.00029 A18 0.00512 A19 -0.00091 A20 -0.00581 A21 0.00713 A22 -0.01534 A23 0.01409 A24 0.00135 A25 -0.00555 A26 0.00634 A27 -0.00070 A28 -0.00438 A29 0.00455 A30 -0.00012 A31 -0.00100 A32 0.00763 A33 -0.00016 A34 -0.00377 A35 0.00369 A36 -0.00599 A37 0.00787 A38 0.01353 A39 -0.00688 A40 -0.00334 A41 -0.02052 A42 0.01029 A43 -0.01508 A44 -0.02046 A45 0.04837 A46 0.01696 A47 -0.00311 A48 -0.03117 A49 -0.02152 A50 -0.01724 A51 -0.00690 A52 0.01653 A53 0.03424 A54 -0.00569 A55 0.00120 A56 0.01383 A57 -0.00430 A58 0.02099 A59 -0.02602 A60 -0.00448 A61 -0.00533 A62 -0.01648 A63 0.01022 A64 0.00036 A65 0.00027 A66 0.01243 A67 0.02323 A68 0.01152 A69 -0.00047 A70 -0.00028 A71 -0.01137 A72 -0.02304 A73 0.01329 A74 0.00183 A75 -0.02732 A76 -0.05060 A77 0.00325 A78 0.05983 A79 0.02229 A80 0.01588 A81 -0.01192 A82 -0.00278 A83 -0.02179 A84 -0.00241 A85 -0.00014 A86 -0.00025 A87 -0.04354 A88 0.01708 A89 0.01537 A90 0.00834 A91 -0.00167 A92 -0.01707 A93 0.05293 A94 0.04742 A95 -0.01695 A96 -0.06486 A97 -0.00129 A98 0.00524 A99 0.00053 A100 -0.00362 A101 0.01952 A102 -0.01277 A103 -0.01360 A104 -0.01744 A105 0.03117 A106 0.01048 A107 -0.00070 A108 0.01967 A109 0.00893 A110 0.00625 A111 0.00847 A112 -0.00862 A113 -0.01030 A114 0.01221 A115 -0.00513 A116 -0.00060 A117 0.03665 A118 -0.02086 A119 0.02685 A120 -0.07612 A121 0.00325 A122 0.04418 A123 -0.07176 A124 -0.04860 A125 -0.01922 A126 0.00139 A127 0.01912 A128 0.01127 A129 -0.00287 A130 -0.01016 A131 0.00883 A132 -0.02993 A133 -0.01964 A134 0.03454 A135 -0.02578 A136 0.02728 A137 -0.01148 A138 0.05119 A139 0.02837 A140 -0.00451 A141 0.05208 A142 -0.12227 D1 -0.02584 D2 0.03227 D3 0.02755 D4 -0.03037 D5 -0.01731 D6 0.04515 D7 0.04223 D8 0.03082 D9 -0.01896 D10 -0.03037 D11 -0.01473 D12 -0.00009 D13 0.02935 D14 0.04399 D15 0.01768 D16 0.03577 D17 -0.03701 D18 -0.01892 D19 -0.05499 D20 -0.00275 D21 -0.00832 D22 -0.02608 D23 -0.01592 D24 0.00054 D25 -0.00129 D26 0.01517 D27 0.00207 D28 -0.01523 D29 -0.05419 D30 0.00800 D31 -0.03593 D32 0.02626 D33 -0.00353 D34 0.01224 D35 -0.01205 D36 0.00372 D37 -0.01517 D38 -0.01413 D39 -0.01611 D40 -0.00668 D41 -0.00565 D42 -0.00763 D43 0.01549 D44 0.05208 D45 0.00072 D46 0.03730 D47 -0.02171 D48 -0.03095 D49 0.00377 D50 -0.00547 D51 0.02498 D52 -0.01146 D53 0.00016 D54 -0.03628 D55 0.01058 D56 0.01362 D57 0.01995 D58 0.02299 D59 0.00294 D60 0.00200 D61 0.00841 D62 -0.00688 D63 -0.00782 D64 -0.00141 D65 -0.03760 D66 0.06233 D67 -0.04060 D68 0.05933 D69 -0.01592 D70 0.00496 D71 -0.01697 D72 0.00140 D73 0.02228 D74 0.00034 D75 0.00266 D76 0.02354 D77 0.00160 D78 -0.00033 D79 -0.02560 D80 -0.00978 D81 -0.01364 D82 -0.03890 D83 -0.02308 D84 0.00698 D85 -0.01829 D86 -0.00247 D87 0.04145 D88 0.03065 D89 0.02184 D90 -0.00990 D91 -0.04024 D92 -0.03472 D93 -0.03053 D94 -0.06087 D95 -0.05534 D96 -0.05880 D97 -0.08915 D98 -0.08362 D99 0.05048 D100 0.08165 D101 0.04615 D102 0.06708 D103 0.09825 D104 0.06274 D105 0.07591 D106 0.10708 D107 0.07158 D108 0.19239 D109 0.20564 D110 0.20355 D111 0.03547 D112 0.06012 D113 0.01167 D114 0.01164 D115 0.03629 D116 -0.01217 D117 0.05756 D118 0.08222 D119 0.03376 D120 0.02587 D121 0.03482 D122 -0.00225 D123 0.05299 D124 0.01740 D125 0.03901 D126 0.07420 D127 0.03861 D128 0.06022 D129 0.05275 D130 0.01716 D131 0.03878 D132 -0.05098 D133 -0.02989 D134 -0.03946 D135 -0.09804 D136 -0.08715 D137 -0.04958 D138 -0.07872 D139 -0.06783 D140 -0.03027 D141 -0.08776 D142 -0.07687 D143 -0.03931 D144 0.01285 D145 0.01192 D146 0.01961 D147 -0.11484 D148 -0.13261 D149 -0.09996 D150 -0.15274 D151 -0.17051 D152 -0.13787 D153 -0.12282 D154 -0.14059 D155 -0.10794 D156 -0.03257 D157 -0.01190 D158 -0.03135 D159 0.09368 D160 0.07794 D161 0.07696 D162 0.06122 D163 0.09211 D164 0.07637 D165 0.00921 D166 0.00487 D167 0.03107 D168 -0.08409 D169 -0.04640 D170 -0.04520 D171 -0.00751 D172 -0.07763 D173 -0.03995 D174 -0.02333 D175 -0.03144 D176 -0.01241 D177 0.07232 D178 0.08861 D179 0.05073 D180 0.07324 D181 0.09209 D182 0.09817 D183 -0.01816 D184 -0.01850 D185 -0.02079 D186 0.02614 D187 0.02021 D188 0.01209 D189 -0.01698 D190 -0.04458 D191 -0.05936 D192 0.13759 D193 0.10797 D194 0.21697 D195 -0.12465 D196 -0.14043 D197 -0.13460 D198 -0.06926 D199 -0.08263 D200 -0.08992 D201 -0.16867 D202 -0.19496 D203 -0.15332 D204 -0.07988 D205 -0.09732 D206 -0.04927 D207 0.08540 D208 0.11652 D209 0.05056 Cosine: 0.216 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02129541 RMS(Int)= 0.00019606 Iteration 2 RMS(Cart)= 0.00027417 RMS(Int)= 0.00007818 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00007818 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05611 -0.00005 0.00000 0.00009 0.00009 2.05620 R2 2.04057 -0.00008 0.00000 0.00003 0.00003 2.04060 R3 2.05271 -0.00011 0.00000 0.00012 0.00012 2.05283 R4 2.04692 -0.00003 0.00000 0.00016 0.00016 2.04708 R5 2.04995 -0.00005 0.00000 0.00020 0.00020 2.05015 R6 2.09025 -0.00006 0.00000 0.00040 0.00040 2.09065 R7 2.08813 -0.00003 0.00000 -0.00043 -0.00043 2.08769 R8 2.07808 -0.00008 0.00000 0.00016 0.00016 2.07825 R9 2.08130 -0.00015 0.00000 -0.00009 -0.00009 2.08121 R10 2.06953 -0.00000 0.00000 -0.00016 -0.00016 2.06937 R11 2.07550 -0.00006 0.00000 0.00009 0.00009 2.07559 R12 2.06677 -0.00003 0.00000 0.00004 0.00004 2.06682 R13 2.07609 0.00009 0.00000 0.00010 0.00010 2.07619 R14 2.06598 0.00004 0.00000 -0.00007 -0.00007 2.06591 R15 2.06809 0.00003 0.00000 0.00010 0.00010 2.06819 R16 2.06606 0.00001 0.00000 0.00012 0.00012 2.06617 R17 2.06951 -0.00008 0.00000 0.00004 0.00004 2.06955 R18 2.06467 0.00004 0.00000 0.00003 0.00003 2.06469 R19 2.06479 -0.00003 0.00000 -0.00015 -0.00015 2.06464 R20 1.91064 -0.00016 0.00000 0.00005 0.00005 1.91069 R21 1.92453 -0.00024 0.00000 -0.00001 -0.00001 1.92453 R22 1.90746 0.00015 0.00000 0.00056 0.00056 1.90803 R23 1.90383 0.00020 0.00000 0.00069 0.00069 1.90452 R24 1.85183 -0.00002 0.00000 0.00014 0.00014 1.85197 R25 1.84852 0.00003 0.00000 -0.00009 -0.00009 1.84843 R26 1.86461 -0.00013 0.00000 -0.00039 -0.00039 1.86421 R27 2.53393 0.00001 0.00000 -0.00011 -0.00011 2.53382 R28 2.53101 0.00003 0.00000 -0.00001 -0.00001 2.53100 R29 2.46509 0.00001 0.00000 0.00025 0.00025 2.46534 R30 2.62508 -0.00017 0.00000 -0.00028 -0.00028 2.62481 R31 2.63293 0.00006 0.00000 0.00012 0.00012 2.63305 R32 2.67219 0.00003 0.00000 0.00036 0.00036 2.67255 R33 2.62034 0.00019 0.00000 -0.00016 -0.00016 2.62017 R34 2.52277 -0.00003 0.00000 0.00013 0.00013 2.52290 R35 2.63563 -0.00013 0.00000 -0.00040 -0.00040 2.63523 R36 2.55077 -0.00007 0.00000 -0.00006 -0.00006 2.55072 R37 2.55411 0.00006 0.00000 -0.00029 -0.00029 2.55381 R38 2.52857 0.00003 0.00000 0.00002 0.00002 2.52859 R39 2.85604 0.00009 0.00000 0.00032 0.00031 2.85635 R40 2.64921 0.00006 0.00000 -0.00019 -0.00019 2.64903 R41 2.55411 -0.00002 0.00000 0.00019 0.00019 2.55430 R42 2.60135 0.00006 0.00000 -0.00028 -0.00027 2.60108 R43 2.80601 -0.00048 0.00000 -0.00035 -0.00035 2.80567 R44 2.87200 0.00006 0.00000 -0.00001 -0.00002 2.87199 R45 2.59758 0.00069 0.00000 0.00195 0.00195 2.59954 R46 2.32697 0.00012 0.00000 -0.00020 -0.00020 2.32677 R47 2.93614 -0.00026 0.00000 0.00023 0.00023 2.93637 R48 2.90835 0.00024 0.00000 0.00001 0.00001 2.90836 R49 2.65333 0.00005 0.00000 -0.00046 -0.00046 2.65287 R50 2.91949 0.00011 0.00000 0.00081 0.00081 2.92029 R51 2.90544 -0.00001 0.00000 -0.00063 -0.00063 2.90481 R52 2.66090 -0.00009 0.00000 0.00021 0.00021 2.66112 R53 2.89483 0.00012 0.00000 -0.00030 -0.00030 2.89453 R54 2.70158 0.00081 0.00000 -0.00009 -0.00009 2.70149 R55 2.94289 0.00002 0.00000 0.00040 0.00040 2.94329 R56 2.67297 -0.00032 0.00000 -0.00041 -0.00041 2.67257 R57 2.89065 -0.00048 0.00000 0.00015 0.00015 2.89080 R58 2.73964 -0.00014 0.00000 -0.00039 -0.00039 2.73924 R59 2.86667 0.00001 0.00000 0.00002 0.00002 2.86669 R60 2.69365 0.00003 0.00000 -0.00010 -0.00010 2.69355 R61 2.70832 0.00028 0.00000 -0.00004 -0.00004 2.70828 R62 2.72210 -0.00050 0.00000 0.00056 0.00056 2.72267 R63 2.72630 0.00005 0.00000 0.00058 0.00058 2.72688 R64 2.71737 -0.00011 0.00000 -0.00030 -0.00030 2.71707 R65 2.71452 0.00047 0.00000 -0.00108 -0.00108 2.71344 R66 2.75205 -0.00017 0.00000 -0.00042 -0.00042 2.75162 R67 3.02658 -0.00037 0.00000 -0.00017 -0.00017 3.02642 R68 1.83740 -0.00004 0.00000 0.00020 0.00020 1.83760 R69 3.03571 -0.00010 0.00000 0.00036 0.00036 3.03607 R70 1.83762 -0.00004 0.00000 0.00012 0.00012 1.83774 R71 3.00889 0.00032 0.00000 -0.00023 -0.00023 3.00866 R72 1.85904 -0.00033 0.00000 -0.00056 -0.00056 1.85847 R73 3.02371 0.00057 0.00000 -0.00004 -0.00004 3.02367 R74 1.83589 0.00005 0.00000 0.00003 0.00003 1.83592 R75 2.81054 0.00019 0.00000 0.00010 0.00010 2.81064 R76 2.81379 -0.00064 0.00000 0.00018 0.00018 2.81397 R77 2.78800 0.00004 0.00000 0.00000 0.00000 2.78801 R78 3.02925 -0.00083 0.00000 0.00037 0.00037 3.02961 R79 3.04699 -0.00007 0.00000 0.00026 0.00026 3.04725 R80 3.00121 0.00092 0.00000 -0.00116 -0.00116 3.00005 R81 3.02885 0.00114 0.00000 0.00110 0.00110 3.02996 R82 3.13412 -0.00153 0.00000 0.00113 0.00113 3.13525 A1 2.01979 0.00003 0.00000 0.00003 0.00003 2.01982 A2 2.01332 0.00001 0.00000 0.00001 0.00001 2.01333 A3 2.24998 -0.00004 0.00000 -0.00004 -0.00004 2.24994 A4 2.17094 -0.00001 0.00000 -0.00036 -0.00036 2.17058 A5 2.13424 -0.00001 0.00000 0.00026 0.00025 2.13450 A6 1.97791 0.00001 0.00000 0.00009 0.00010 1.97801 A7 2.03098 -0.00005 0.00000 -0.00048 -0.00047 2.03051 A8 1.93376 -0.00007 0.00000 0.00004 0.00004 1.93380 A9 2.31684 0.00013 0.00000 0.00040 0.00040 2.31725 A10 2.21849 0.00003 0.00000 0.00033 0.00032 2.21881 A11 1.83536 -0.00001 0.00000 0.00002 0.00002 1.83538 A12 2.22931 -0.00002 0.00000 -0.00034 -0.00035 2.22897 A13 2.05767 0.00002 0.00000 0.00014 0.00014 2.05781 A14 2.14344 -0.00005 0.00000 0.00002 0.00002 2.14346 A15 2.08205 0.00003 0.00000 -0.00015 -0.00015 2.08189 A16 2.06651 -0.00005 0.00000 0.00023 0.00023 2.06675 A17 2.06497 0.00002 0.00000 -0.00019 -0.00020 2.06478 A18 2.15159 0.00003 0.00000 -0.00006 -0.00006 2.15153 A19 2.13427 0.00000 0.00000 0.00039 0.00038 2.13465 A20 2.00687 0.00002 0.00000 -0.00035 -0.00036 2.00651 A21 2.14163 -0.00002 0.00000 -0.00009 -0.00008 2.14155 A22 2.08032 0.00004 0.00000 -0.00003 -0.00004 2.08028 A23 2.03655 -0.00003 0.00000 0.00009 0.00008 2.03663 A24 2.16631 -0.00002 0.00000 -0.00006 -0.00004 2.16627 A25 2.02293 0.00006 0.00000 0.00002 0.00002 2.02295 A26 2.12377 0.00006 0.00000 -0.00008 -0.00008 2.12369 A27 2.13642 -0.00011 0.00000 0.00006 0.00006 2.13647 A28 2.01781 0.00007 0.00000 -0.00006 -0.00006 2.01775 A29 2.15744 0.00007 0.00000 0.00007 0.00006 2.15751 A30 2.10777 -0.00014 0.00000 -0.00010 -0.00011 2.10766 A31 1.82974 0.00000 0.00000 -0.00050 -0.00050 1.82924 A32 1.90667 0.00009 0.00000 -0.00113 -0.00112 1.90555 A33 1.93775 -0.00003 0.00000 0.00080 0.00080 1.93855 A34 1.92470 0.00000 0.00000 0.00107 0.00107 1.92577 A35 1.93703 -0.00001 0.00000 -0.00039 -0.00039 1.93664 A36 1.92577 -0.00006 0.00000 0.00013 0.00012 1.92588 A37 1.93205 -0.00002 0.00000 -0.00044 -0.00044 1.93161 A38 1.94641 0.00011 0.00000 0.00012 0.00012 1.94653 A39 1.94614 -0.00004 0.00000 0.00043 0.00043 1.94657 A40 1.77507 -0.00013 0.00000 -0.00037 -0.00037 1.77471 A41 1.96456 0.00011 0.00000 0.00006 0.00006 1.96462 A42 1.89280 -0.00003 0.00000 0.00015 0.00015 1.89295 A43 1.90241 0.00005 0.00000 -0.00037 -0.00037 1.90205 A44 1.90350 0.00002 0.00000 0.00106 0.00106 1.90456 A45 1.89757 -0.00011 0.00000 -0.00035 -0.00036 1.89722 A46 1.76341 -0.00001 0.00000 0.00065 0.00065 1.76405 A47 1.97912 0.00003 0.00000 0.00026 0.00026 1.97938 A48 2.01229 0.00004 0.00000 -0.00113 -0.00113 2.01115 A49 1.91794 -0.00001 0.00000 -0.00085 -0.00085 1.91709 A50 1.93550 -0.00001 0.00000 0.00054 0.00054 1.93604 A51 1.89836 -0.00000 0.00000 0.00007 0.00007 1.89843 A52 1.79589 0.00005 0.00000 -0.00017 -0.00017 1.79572 A53 2.02667 -0.00004 0.00000 0.00006 0.00006 2.02672 A54 1.88720 0.00002 0.00000 0.00041 0.00041 1.88761 A55 1.96676 -0.00003 0.00000 -0.00076 -0.00076 1.96601 A56 1.94466 -0.00001 0.00000 -0.00061 -0.00061 1.94406 A57 1.94249 0.00000 0.00000 -0.00013 -0.00013 1.94236 A58 1.80371 -0.00006 0.00000 0.00009 0.00008 1.80379 A59 1.92530 0.00009 0.00000 0.00081 0.00081 1.92611 A60 1.87428 -0.00001 0.00000 0.00069 0.00069 1.87497 A61 1.90635 -0.00012 0.00000 -0.00040 -0.00040 1.90595 A62 1.92425 0.00005 0.00000 -0.00011 -0.00011 1.92414 A63 1.88977 0.00007 0.00000 0.00022 0.00022 1.88999 A64 1.98452 0.00033 0.00000 0.00021 0.00021 1.98473 A65 1.85842 0.00000 0.00000 -0.00034 -0.00034 1.85807 A66 1.89730 -0.00033 0.00000 0.00043 0.00044 1.89774 A67 1.89627 -0.00002 0.00000 -0.00020 -0.00020 1.89607 A68 1.91105 -0.00009 0.00000 -0.00121 -0.00121 1.90984 A69 1.92895 0.00003 0.00000 -0.00022 -0.00022 1.92873 A70 1.97713 0.00007 0.00000 0.00025 0.00025 1.97738 A71 1.81668 -0.00005 0.00000 0.00072 0.00072 1.81740 A72 1.93192 0.00007 0.00000 0.00074 0.00074 1.93266 A73 1.92686 0.00001 0.00000 -0.00009 -0.00009 1.92677 A74 1.87399 0.00005 0.00000 0.00006 0.00006 1.87406 A75 1.92134 -0.00001 0.00000 -0.00109 -0.00108 1.92026 A76 2.02396 0.00000 0.00000 0.00053 0.00053 2.02449 A77 1.81077 0.00004 0.00000 0.00013 0.00013 1.81091 A78 1.90577 -0.00010 0.00000 0.00035 0.00035 1.90612 A79 1.88088 -0.00009 0.00000 0.00055 0.00055 1.88143 A80 1.86676 -0.00008 0.00000 0.00044 0.00044 1.86721 A81 1.92245 0.00009 0.00000 -0.00058 -0.00058 1.92187 A82 2.03020 0.00017 0.00000 0.00009 0.00009 2.03029 A83 1.85667 0.00002 0.00000 0.00063 0.00063 1.85729 A84 1.90612 -0.00011 0.00000 -0.00118 -0.00118 1.90494 A85 1.90357 -0.00015 0.00000 0.00003 0.00003 1.90360 A86 1.91616 0.00054 0.00000 -0.00090 -0.00090 1.91527 A87 1.84852 0.00036 0.00000 -0.00007 -0.00007 1.84845 A88 1.94720 0.00015 0.00000 -0.00016 -0.00016 1.94705 A89 1.91230 0.00024 0.00000 0.00025 0.00025 1.91255 A90 1.93331 -0.00113 0.00000 0.00084 0.00084 1.93415 A91 1.91206 0.00005 0.00000 0.00047 0.00047 1.91253 A92 1.92439 -0.00000 0.00000 0.00147 0.00148 1.92586 A93 1.86111 -0.00017 0.00000 0.00176 0.00176 1.86287 A94 1.92509 -0.00024 0.00000 -0.00096 -0.00096 1.92413 A95 1.91046 0.00001 0.00000 -0.00028 -0.00029 1.91017 A96 1.92964 0.00037 0.00000 -0.00237 -0.00237 1.92727 A97 1.93499 0.00001 0.00000 -0.00009 -0.00009 1.93490 A98 2.07263 0.00004 0.00000 0.00009 0.00009 2.07273 A99 1.83241 -0.00004 0.00000 -0.00020 -0.00020 1.83221 A100 1.84512 0.00011 0.00000 0.00007 0.00006 1.84518 A101 2.23591 -0.00034 0.00000 0.00192 0.00190 2.23781 A102 2.17616 0.00021 0.00000 0.00026 0.00024 2.17640 A103 2.05557 0.00001 0.00000 0.00043 0.00039 2.05597 A104 2.11432 0.00001 0.00000 -0.00027 -0.00034 2.11398 A105 2.11329 -0.00002 0.00000 -0.00024 -0.00031 2.11298 A106 2.05868 -0.00008 0.00000 0.00048 0.00048 2.05916 A107 2.02804 0.00009 0.00000 0.00041 0.00041 2.02845 A108 2.07952 -0.00003 0.00000 0.00052 0.00051 2.08004 A109 2.06428 0.00008 0.00000 -0.00581 -0.00677 2.05751 A110 2.04056 -0.00013 0.00000 -0.00581 -0.00672 2.03385 A111 2.14598 -0.00010 0.00000 -0.00721 -0.00811 2.13787 A112 1.94449 0.00000 0.00000 0.00014 0.00014 1.94462 A113 1.95540 -0.00011 0.00000 -0.00073 -0.00073 1.95467 A114 1.89033 0.00024 0.00000 0.00037 0.00037 1.89070 A115 1.92032 -0.00018 0.00000 0.00106 0.00106 1.92138 A116 1.94242 0.00008 0.00000 0.00029 0.00028 1.94270 A117 1.90391 0.00003 0.00000 -0.00090 -0.00091 1.90300 A118 1.85933 -0.00014 0.00000 0.00060 0.00060 1.85993 A119 1.90738 0.00001 0.00000 -0.00027 -0.00027 1.90711 A120 1.91061 0.00005 0.00000 0.00048 0.00048 1.91108 A121 2.13943 -0.00041 0.00000 -0.00021 -0.00021 2.13922 A122 2.10623 -0.00126 0.00000 0.00059 0.00059 2.10682 A123 2.11700 -0.00005 0.00000 -0.00057 -0.00057 2.11643 A124 2.22300 0.00046 0.00000 -0.00122 -0.00122 2.22177 A125 1.81003 0.00003 0.00000 -0.00014 -0.00014 1.80990 A126 2.01459 -0.00006 0.00000 0.00034 0.00034 2.01493 A127 1.77928 0.00003 0.00000 -0.00013 -0.00013 1.77915 A128 2.02492 -0.00003 0.00000 -0.00057 -0.00057 2.02435 A129 1.77683 0.00012 0.00000 0.00032 0.00032 1.77715 A130 2.02278 -0.00007 0.00000 0.00019 0.00019 2.02297 A131 2.05338 -0.00023 0.00000 0.00009 0.00009 2.05347 A132 1.85682 -0.00031 0.00000 0.00025 0.00025 1.85707 A133 1.72926 -0.00022 0.00000 0.00001 0.00001 1.72927 A134 1.97992 0.00027 0.00000 0.00032 0.00032 1.98024 A135 2.01735 0.00024 0.00000 0.00073 0.00073 2.01808 A136 1.79326 0.00023 0.00000 -0.00167 -0.00167 1.79159 A137 2.05280 -0.00003 0.00000 0.00072 0.00072 2.05352 A138 1.75538 -0.00018 0.00000 -0.00051 -0.00051 1.75487 A139 1.73106 -0.00011 0.00000 0.00100 0.00100 1.73206 A140 2.07561 0.00015 0.00000 0.00030 0.00030 2.07591 A141 1.98009 0.00024 0.00000 -0.00127 -0.00127 1.97883 A142 1.82109 -0.00015 0.00000 -0.00011 -0.00011 1.82098 D1 3.12517 0.00001 0.00000 -0.00029 -0.00029 3.12488 D2 -0.03178 -0.00005 0.00000 -0.00042 -0.00042 -0.03220 D3 -3.14015 -0.00004 0.00000 0.00031 0.00031 -3.13984 D4 0.01676 0.00002 0.00000 0.00044 0.00044 0.01719 D5 -3.10781 0.00007 0.00000 0.00046 0.00046 -3.10735 D6 0.01952 -0.00005 0.00000 -0.00049 -0.00049 0.01903 D7 3.10747 -0.00003 0.00000 0.00003 0.00003 3.10750 D8 0.20294 0.00001 0.00000 -0.01002 -0.01002 0.19291 D9 -0.02020 0.00009 0.00000 0.00096 0.00096 -0.01924 D10 -2.92473 0.00013 0.00000 -0.00909 -0.00910 -2.93383 D11 0.04581 -0.00001 0.00000 0.00107 0.00107 0.04689 D12 -3.08903 0.00006 0.00000 0.00127 0.00127 -3.08776 D13 3.13441 -0.00001 0.00000 0.00056 0.00056 3.13497 D14 -0.00044 0.00006 0.00000 0.00076 0.00076 0.00032 D15 -0.05870 -0.00003 0.00000 -0.00098 -0.00098 -0.05968 D16 3.09071 -0.00004 0.00000 -0.00077 -0.00077 3.08994 D17 -3.13281 -0.00002 0.00000 -0.00030 -0.00030 -3.13311 D18 0.01660 -0.00003 0.00000 -0.00008 -0.00008 0.01651 D19 -0.01146 -0.00001 0.00000 -0.00019 -0.00019 -0.01165 D20 3.06546 -0.00001 0.00000 -0.00086 -0.00086 3.06461 D21 -0.00213 0.00005 0.00000 -0.00039 -0.00039 -0.00252 D22 3.13123 -0.00004 0.00000 -0.00063 -0.00063 3.13060 D23 0.01147 -0.00009 0.00000 -0.00099 -0.00099 0.01048 D24 2.92640 -0.00022 0.00000 0.00891 0.00891 2.93531 D25 -3.12332 -0.00002 0.00000 -0.00079 -0.00079 -3.12411 D26 -0.20839 -0.00015 0.00000 0.00911 0.00911 -0.19929 D27 0.03195 0.00003 0.00000 0.00035 0.00035 0.03230 D28 -3.11717 0.00004 0.00000 0.00014 0.00014 -3.11703 D29 -2.97841 0.00013 0.00000 -0.00384 -0.00384 -2.98224 D30 -0.34718 0.00007 0.00000 -0.00086 -0.00086 -0.34805 D31 0.17110 0.00012 0.00000 -0.00362 -0.00362 0.16748 D32 2.80233 0.00006 0.00000 -0.00064 -0.00064 2.80168 D33 0.01906 -0.00005 0.00000 0.00014 0.00014 0.01919 D34 3.12809 -0.00002 0.00000 -0.00206 -0.00206 3.12602 D35 -3.10648 -0.00008 0.00000 0.00201 0.00201 -3.10447 D36 0.00255 -0.00004 0.00000 -0.00019 -0.00019 0.00236 D37 -0.94986 -0.00005 0.00000 -0.00042 -0.00043 -0.95028 D38 1.05231 0.00000 0.00000 -0.00108 -0.00107 1.05123 D39 -3.08478 -0.00004 0.00000 -0.00076 -0.00076 -3.08554 D40 2.17569 -0.00002 0.00000 -0.00229 -0.00229 2.17340 D41 -2.10533 0.00003 0.00000 -0.00294 -0.00294 -2.10827 D42 0.04077 -0.00001 0.00000 -0.00262 -0.00262 0.03814 D43 3.06502 0.00010 0.00000 0.00207 0.00207 3.06709 D44 -0.08076 0.00005 0.00000 -0.01819 -0.01820 -0.09896 D45 -0.04620 0.00007 0.00000 0.00411 0.00411 -0.04209 D46 3.09120 0.00001 0.00000 -0.01616 -0.01616 3.07504 D47 -0.00105 0.00001 0.00000 0.00089 0.00089 -0.00016 D48 -3.13097 -0.00001 0.00000 0.00156 0.00156 -3.12941 D49 3.13571 0.00000 0.00000 0.00142 0.00142 3.13713 D50 0.00579 -0.00002 0.00000 0.00210 0.00210 0.00789 D51 -3.10436 -0.00005 0.00000 -0.00458 -0.00458 -3.10894 D52 0.04142 0.00001 0.00000 0.01568 0.01568 0.05709 D53 0.04195 -0.00004 0.00000 -0.00510 -0.00510 0.03685 D54 -3.09546 0.00002 0.00000 0.01516 0.01516 -3.08030 D55 3.11917 0.00014 0.00000 -0.00211 -0.00211 3.11706 D56 -0.04210 0.00013 0.00000 -0.00761 -0.00761 -0.04971 D57 -0.03418 0.00015 0.00000 -0.00280 -0.00280 -0.03698 D58 3.08773 0.00015 0.00000 -0.00829 -0.00829 3.07944 D59 -2.16119 -0.00002 0.00000 0.00252 0.00252 -2.15867 D60 2.09423 0.00000 0.00000 0.00290 0.00290 2.09713 D61 -0.04465 0.00004 0.00000 0.00172 0.00172 -0.04293 D62 0.99284 -0.00004 0.00000 0.00324 0.00325 0.99608 D63 -1.03492 -0.00002 0.00000 0.00362 0.00362 -1.03131 D64 3.10938 0.00002 0.00000 0.00244 0.00244 3.11182 D65 -3.05046 0.00024 0.00000 0.02726 0.02712 -3.02334 D66 -0.18454 -0.00034 0.00000 -0.05210 -0.05196 -0.23651 D67 0.11021 0.00024 0.00000 0.03258 0.03244 0.14265 D68 2.97612 -0.00034 0.00000 -0.04678 -0.04664 2.92948 D69 -0.62040 0.00004 0.00000 -0.00137 -0.00137 -0.62177 D70 -2.68271 0.00003 0.00000 -0.00152 -0.00152 -2.68422 D71 1.54291 0.00000 0.00000 -0.00194 -0.00194 1.54097 D72 1.44963 0.00009 0.00000 -0.00163 -0.00163 1.44800 D73 -0.61267 0.00008 0.00000 -0.00178 -0.00178 -0.61445 D74 -2.67024 0.00005 0.00000 -0.00220 -0.00220 -2.67244 D75 -2.81157 0.00002 0.00000 -0.00163 -0.00163 -2.81320 D76 1.40932 0.00002 0.00000 -0.00178 -0.00178 1.40753 D77 -0.64825 -0.00002 0.00000 -0.00220 -0.00220 -0.65046 D78 -1.79437 0.00000 0.00000 0.00276 0.00276 -1.79162 D79 0.36296 0.00020 0.00000 0.00246 0.00246 0.36542 D80 2.45180 -0.00002 0.00000 0.00289 0.00289 2.45469 D81 2.42907 0.00005 0.00000 0.00343 0.00343 2.43250 D82 -1.69678 0.00025 0.00000 0.00313 0.00313 -1.69366 D83 0.39205 0.00003 0.00000 0.00356 0.00356 0.39561 D84 0.35516 0.00001 0.00000 0.00348 0.00348 0.35864 D85 2.51250 0.00020 0.00000 0.00318 0.00318 2.51567 D86 -1.68185 -0.00002 0.00000 0.00361 0.00361 -1.67824 D87 -0.82832 0.00008 0.00000 0.00049 0.00049 -0.82783 D88 1.35517 0.00011 0.00000 0.00029 0.00029 1.35546 D89 -2.97802 -0.00001 0.00000 -0.00004 -0.00004 -2.97806 D90 0.61867 -0.00003 0.00000 -0.00721 -0.00721 0.61146 D91 -1.48267 0.00003 0.00000 -0.00614 -0.00614 -1.48881 D92 2.80144 0.00002 0.00000 -0.00732 -0.00732 2.79412 D93 2.62190 0.00000 0.00000 -0.00585 -0.00585 2.61605 D94 0.52056 0.00006 0.00000 -0.00478 -0.00478 0.51578 D95 -1.47852 0.00005 0.00000 -0.00596 -0.00596 -1.48448 D96 -1.49766 0.00006 0.00000 -0.00666 -0.00666 -1.50432 D97 2.68419 0.00011 0.00000 -0.00560 -0.00559 2.67860 D98 0.68512 0.00011 0.00000 -0.00678 -0.00678 0.67834 D99 -2.92459 -0.00002 0.00000 0.00201 0.00201 -2.92258 D100 -0.79679 -0.00011 0.00000 0.00049 0.00049 -0.79630 D101 1.30288 -0.00002 0.00000 0.00199 0.00199 1.30486 D102 1.35618 -0.00007 0.00000 0.00172 0.00172 1.35789 D103 -2.79920 -0.00016 0.00000 0.00019 0.00019 -2.79901 D104 -0.69954 -0.00007 0.00000 0.00169 0.00170 -0.69785 D105 -0.78462 -0.00012 0.00000 0.00156 0.00156 -0.78306 D106 1.34319 -0.00021 0.00000 0.00004 0.00004 1.34323 D107 -2.84034 -0.00012 0.00000 0.00154 0.00154 -2.83879 D108 2.18628 0.00002 0.00000 0.00817 0.00818 2.19446 D109 -1.97786 0.00002 0.00000 0.00763 0.00763 -1.97023 D110 0.04315 0.00006 0.00000 0.00786 0.00786 0.05101 D111 2.79567 -0.00006 0.00000 0.00131 0.00131 2.79698 D112 0.65985 -0.00014 0.00000 0.00090 0.00090 0.66076 D113 -1.42946 -0.00004 0.00000 0.00007 0.00008 -1.42939 D114 -1.43760 -0.00005 0.00000 0.00047 0.00047 -1.43713 D115 2.70977 -0.00012 0.00000 0.00006 0.00006 2.70984 D116 0.62046 -0.00003 0.00000 -0.00076 -0.00076 0.61970 D117 0.71579 -0.00006 0.00000 0.00065 0.00065 0.71644 D118 -1.42002 -0.00014 0.00000 0.00024 0.00024 -1.41978 D119 2.77385 -0.00004 0.00000 -0.00058 -0.00058 2.77327 D120 1.24399 0.00003 0.00000 0.00202 0.00202 1.24601 D121 -0.92942 0.00008 0.00000 0.00306 0.00306 -0.92636 D122 -2.93597 0.00003 0.00000 0.00295 0.00295 -2.93301 D123 1.92440 -0.00001 0.00000 0.00726 0.00726 1.93166 D124 -0.17024 0.00005 0.00000 0.00621 0.00621 -0.16403 D125 -2.29737 0.00006 0.00000 0.00719 0.00719 -2.29018 D126 -2.24245 -0.00008 0.00000 0.00609 0.00610 -2.23635 D127 1.94610 -0.00002 0.00000 0.00504 0.00504 1.95114 D128 -0.18103 -0.00001 0.00000 0.00603 0.00603 -0.17501 D129 -0.20698 -0.00001 0.00000 0.00734 0.00734 -0.19964 D130 -2.30162 0.00005 0.00000 0.00629 0.00629 -2.29533 D131 1.85443 0.00006 0.00000 0.00727 0.00727 1.86170 D132 1.50193 0.00014 0.00000 0.00242 0.00242 1.50434 D133 -0.69461 0.00011 0.00000 0.00290 0.00289 -0.69172 D134 -2.64852 0.00013 0.00000 0.00204 0.00204 -2.64649 D135 0.94811 -0.00000 0.00000 0.00084 0.00084 0.94895 D136 3.06051 0.00028 0.00000 0.00017 0.00017 3.06067 D137 -1.08730 -0.00010 0.00000 0.00097 0.00097 -1.08634 D138 -1.19946 -0.00011 0.00000 0.00130 0.00130 -1.19816 D139 0.91294 0.00017 0.00000 0.00063 0.00063 0.91356 D140 3.04831 -0.00021 0.00000 0.00143 0.00143 3.04974 D141 3.01710 -0.00009 0.00000 0.00130 0.00130 3.01840 D142 -1.15369 0.00019 0.00000 0.00063 0.00063 -1.15306 D143 0.98168 -0.00019 0.00000 0.00143 0.00143 0.98311 D144 -2.05579 0.00004 0.00000 -0.00381 -0.00381 -2.05959 D145 -0.00774 -0.00006 0.00000 -0.00434 -0.00434 -0.01209 D146 2.13682 0.00014 0.00000 -0.00405 -0.00405 2.13277 D147 -2.73120 -0.00005 0.00000 0.00075 0.00075 -2.73045 D148 1.43796 0.00004 0.00000 -0.00018 -0.00018 1.43778 D149 -0.67752 -0.00004 0.00000 0.00238 0.00237 -0.67514 D150 1.43246 -0.00000 0.00000 0.00171 0.00171 1.43417 D151 -0.68157 0.00009 0.00000 0.00078 0.00078 -0.68079 D152 -2.79705 0.00001 0.00000 0.00334 0.00333 -2.79371 D153 -0.60038 -0.00003 0.00000 0.00015 0.00015 -0.60023 D154 -2.71440 0.00006 0.00000 -0.00078 -0.00078 -2.71518 D155 1.45331 -0.00002 0.00000 0.00178 0.00177 1.45508 D156 -1.41368 0.00012 0.00000 0.00198 0.00198 -1.41170 D157 0.61936 0.00008 0.00000 0.00203 0.00203 0.62139 D158 2.74920 0.00017 0.00000 0.00316 0.00316 2.75236 D159 -2.98881 -0.00009 0.00000 0.01592 0.01592 -2.97288 D160 0.43130 -0.00002 0.00000 0.00407 0.00407 0.43536 D161 -0.82531 -0.00004 0.00000 0.01622 0.01623 -0.80908 D162 2.59479 0.00004 0.00000 0.00437 0.00437 2.59916 D163 1.21161 -0.00006 0.00000 0.01698 0.01699 1.22860 D164 -1.65147 0.00002 0.00000 0.00513 0.00513 -1.64634 D165 1.67280 0.00014 0.00000 0.00258 0.00258 1.67538 D166 -0.38908 0.00011 0.00000 0.00312 0.00312 -0.38596 D167 -2.55720 0.00014 0.00000 0.00223 0.00223 -2.55497 D168 3.10983 0.00004 0.00000 -0.00868 -0.00868 3.10114 D169 -0.03609 -0.00003 0.00000 -0.02961 -0.02961 -0.06570 D170 -1.07115 -0.00003 0.00000 -0.00758 -0.00758 -1.07873 D171 2.06612 -0.00009 0.00000 -0.02851 -0.02851 2.03761 D172 1.02969 0.00003 0.00000 -0.00760 -0.00761 1.02208 D173 -2.11623 -0.00003 0.00000 -0.02853 -0.02853 -2.14477 D174 1.76194 -0.00009 0.00000 -0.00417 -0.00417 1.75777 D175 -0.27183 -0.00004 0.00000 -0.00487 -0.00487 -0.27671 D176 -2.47599 -0.00020 0.00000 -0.00466 -0.00466 -2.48065 D177 2.70890 0.00043 0.00000 0.00545 0.00545 2.71435 D178 0.65805 0.00029 0.00000 0.00532 0.00532 0.66337 D179 -1.49755 0.00069 0.00000 0.00478 0.00478 -1.49276 D180 -2.04304 -0.00032 0.00000 0.01320 0.01320 -2.02984 D181 0.02388 -0.00035 0.00000 0.01461 0.01461 0.03849 D182 2.14801 -0.00041 0.00000 0.01169 0.01169 2.15970 D183 2.74783 -0.00005 0.00000 0.00275 0.00275 2.75059 D184 0.51348 -0.00000 0.00000 0.00336 0.00336 0.51684 D185 -1.69444 0.00010 0.00000 0.00301 0.00301 -1.69143 D186 -1.58048 0.00009 0.00000 -0.00768 -0.00768 -1.58816 D187 0.64747 0.00002 0.00000 -0.00773 -0.00773 0.63974 D188 2.85994 0.00000 0.00000 -0.00760 -0.00760 2.85234 D189 1.26897 0.00001 0.00000 -0.00273 -0.00273 1.26624 D190 -0.97335 0.00011 0.00000 -0.00347 -0.00347 -0.97682 D191 -2.82783 0.00002 0.00000 -0.00175 -0.00175 -2.82958 D192 -0.28443 -0.00020 0.00000 -0.02803 -0.02803 -0.31246 D193 -2.56669 -0.00022 0.00000 -0.02850 -0.02850 -2.59519 D194 1.85625 0.00000 0.00000 -0.02851 -0.02851 1.82775 D195 -3.05169 0.00007 0.00000 0.00455 0.00455 -3.04714 D196 -1.18494 0.00015 0.00000 0.00446 0.00446 -1.18048 D197 1.02893 0.00016 0.00000 0.00410 0.00410 1.03303 D198 1.72922 -0.00020 0.00000 -0.00186 -0.00186 1.72737 D199 -0.55542 0.00016 0.00000 -0.00243 -0.00243 -0.55785 D200 -2.74578 -0.00045 0.00000 -0.00236 -0.00236 -2.74814 D201 2.77922 -0.00028 0.00000 -0.01236 -0.01236 2.76687 D202 0.51140 -0.00018 0.00000 -0.01309 -0.01309 0.49831 D203 -1.71618 -0.00049 0.00000 -0.01148 -0.01148 -1.72766 D204 -2.63412 0.00035 0.00000 0.00501 0.00501 -2.62911 D205 -0.42286 0.00004 0.00000 0.00554 0.00554 -0.41732 D206 1.74293 0.00069 0.00000 0.00516 0.00516 1.74809 D207 -3.05655 0.00019 0.00000 -0.01147 -0.01147 -3.06802 D208 -0.86459 0.00020 0.00000 -0.01061 -0.01061 -0.87520 D209 1.42045 0.00045 0.00000 -0.01121 -0.01121 1.40924 Item Value Threshold Converged? Maximum Force 0.001526 0.002500 YES RMS Force 0.000209 0.001667 YES Maximum Displacement 0.149198 0.010000 NO RMS Displacement 0.021224 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.144737 -4.188531 -4.140385 2 1 0 -1.780566 -0.723875 1.280304 3 1 0 7.391184 0.517822 3.403307 4 1 0 5.188555 0.830254 2.414925 5 1 0 6.135312 -1.575333 -0.887740 6 1 0 9.127477 -0.225732 1.674401 7 1 0 8.524692 -1.651306 2.495114 8 1 0 -5.703414 1.327481 1.000494 9 1 0 2.815258 0.821984 2.540581 10 1 0 -4.001760 -0.320931 1.371210 11 1 0 3.461180 -1.428526 1.980686 12 1 0 -4.915292 1.912643 -1.628856 13 1 0 1.851879 1.119366 -0.344397 14 1 0 -4.413718 -1.377827 -1.473103 15 1 0 4.132506 -0.765385 -0.711873 16 1 0 -4.284971 3.383042 0.244395 17 1 0 -3.168292 2.158675 0.901023 18 1 0 3.237745 3.246498 1.311321 19 1 0 1.488121 2.954339 1.513767 20 1 0 1.838500 -4.379091 -2.158370 21 1 0 1.809841 -3.307186 -0.788727 22 1 0 10.465672 -2.918311 -0.592570 23 1 0 10.262064 -1.900902 0.789639 24 1 0 -7.253537 0.123675 -0.063357 25 1 0 0.381981 0.663630 1.330794 26 1 0 1.292070 -1.613658 0.701684 27 6 0 -1.764777 -3.749076 -3.220357 28 6 0 -1.637034 -1.390978 0.443392 29 6 0 -0.780607 -2.750440 -0.962967 30 6 0 -2.053246 -2.464932 -1.453170 31 6 0 0.029686 -3.583916 -1.768482 32 6 0 7.149092 0.013970 2.471861 33 6 0 5.929689 0.191281 1.950271 34 6 0 6.455374 -1.151685 0.058344 35 6 0 7.712892 -1.387313 0.494411 36 6 0 8.559137 -2.228011 -0.389567 37 6 0 8.215250 -0.834939 1.818148 38 6 0 -5.435249 0.739569 0.110595 39 6 0 2.303829 0.429210 1.647781 40 6 0 -4.647606 -0.537722 0.513860 41 6 0 3.049161 -0.831904 1.155657 42 6 0 -4.406131 1.477047 -0.764439 43 6 0 2.538105 1.388980 0.470149 44 6 0 -3.815003 -0.834808 -0.737013 45 6 0 4.179361 -0.252741 0.253944 46 6 0 -3.620424 2.554337 -0.014618 47 6 0 2.338436 2.847567 0.836085 48 7 0 -2.608359 -2.931333 -2.574202 49 7 0 -0.509920 -4.088661 -2.898068 50 7 0 -0.548058 -2.075627 0.225741 51 7 0 -2.611645 -1.584375 -0.527183 52 7 0 5.528359 -0.400423 0.744503 53 7 0 1.304754 -3.896650 -1.447963 54 7 0 9.847018 -2.438981 0.045374 55 8 0 -7.057923 -3.216314 1.925389 56 8 0 -5.842254 -1.451262 3.256372 57 8 0 -1.172787 1.561199 -2.312890 58 8 0 1.298633 5.584445 -1.622557 59 8 0 8.155763 -2.738974 -1.434669 60 8 0 -7.734501 -0.715102 1.593577 61 8 0 -0.723610 1.726072 0.280197 62 8 0 0.160616 5.078428 0.696344 63 8 0 -3.477784 0.471602 -1.242387 64 8 0 3.889010 1.145424 0.086221 65 8 0 -6.562155 0.451781 -0.675551 66 8 0 0.953501 0.191440 1.968892 67 8 0 2.205807 -1.610966 0.329855 68 8 0 -5.433548 -1.694348 0.810791 69 8 0 -2.598345 3.116398 -0.852003 70 8 0 2.107759 3.644661 -0.360430 71 8 0 -0.213240 3.622273 -1.451134 72 15 0 -6.632288 -1.673219 1.875139 73 15 0 -1.151257 2.414593 -0.968981 74 15 0 0.805437 4.539127 -0.516099 75 1 0 -7.817381 -3.394287 1.344752 76 1 0 -6.433467 -1.159598 3.971310 77 1 0 -1.932731 0.938321 -2.271575 78 1 0 0.863248 6.442538 -1.488472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0808205 0.0299485 0.0251981 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.9658211140 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65139833 A.U. after 10 cycles Convg = 0.8994D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001579293 RMS 0.000229572 Step number 88 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.66D+00 RLast= 1.33D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24116 0.00092 0.00207 0.00287 0.00363 Eigenvalues --- 0.00470 0.00649 0.00688 0.00790 0.00915 Eigenvalues --- 0.01081 0.01128 0.01298 0.01465 0.01562 Eigenvalues --- 0.01660 0.01851 0.01969 0.02033 0.02067 Eigenvalues --- 0.02228 0.02245 0.02271 0.02319 0.02344 Eigenvalues --- 0.02394 0.02469 0.02576 0.02604 0.02619 Eigenvalues --- 0.02670 0.02803 0.02903 0.02922 0.03156 Eigenvalues --- 0.03276 0.03361 0.03572 0.03699 0.03733 Eigenvalues --- 0.03898 0.03995 0.04153 0.04406 0.04574 Eigenvalues --- 0.04721 0.04844 0.04959 0.05041 0.05097 Eigenvalues --- 0.05258 0.05304 0.05334 0.05471 0.05533 Eigenvalues --- 0.05676 0.05747 0.05783 0.05840 0.06023 Eigenvalues --- 0.06043 0.06138 0.06228 0.06366 0.06489 Eigenvalues --- 0.06827 0.07115 0.07142 0.07295 0.07693 Eigenvalues --- 0.08117 0.08514 0.08615 0.08729 0.08801 Eigenvalues --- 0.10021 0.10390 0.11118 0.11173 0.11874 Eigenvalues --- 0.12032 0.12119 0.13042 0.13764 0.14175 Eigenvalues --- 0.14358 0.14606 0.14773 0.15179 0.15261 Eigenvalues --- 0.15426 0.15542 0.15759 0.15889 0.15954 Eigenvalues --- 0.15988 0.15991 0.16002 0.16009 0.16026 Eigenvalues --- 0.16059 0.16123 0.16164 0.16491 0.16589 Eigenvalues --- 0.16839 0.17339 0.17414 0.17948 0.18627 Eigenvalues --- 0.19051 0.19502 0.19928 0.20132 0.20505 Eigenvalues --- 0.20687 0.21032 0.21325 0.21582 0.21888 Eigenvalues --- 0.22302 0.22506 0.22749 0.23232 0.23454 Eigenvalues --- 0.23528 0.23670 0.24025 0.24717 0.24878 Eigenvalues --- 0.24991 0.25111 0.25176 0.25251 0.25490 Eigenvalues --- 0.25717 0.25840 0.26359 0.27005 0.27225 Eigenvalues --- 0.27725 0.28153 0.28274 0.28965 0.29638 Eigenvalues --- 0.30341 0.33804 0.33905 0.33983 0.34077 Eigenvalues --- 0.34149 0.34207 0.34248 0.34307 0.34320 Eigenvalues --- 0.34340 0.34393 0.34453 0.34505 0.34549 Eigenvalues --- 0.34705 0.34963 0.36513 0.36659 0.37354 Eigenvalues --- 0.38546 0.38704 0.39640 0.39738 0.40067 Eigenvalues --- 0.40893 0.41648 0.42916 0.43061 0.43763 Eigenvalues --- 0.44316 0.44399 0.45540 0.48221 0.48469 Eigenvalues --- 0.48569 0.49039 0.49620 0.50367 0.50659 Eigenvalues --- 0.50878 0.51017 0.51415 0.51763 0.52727 Eigenvalues --- 0.52983 0.53272 0.53477 0.55316 0.55511 Eigenvalues --- 0.56060 0.56750 0.56992 0.57618 0.59301 Eigenvalues --- 0.60681 0.61047 0.61195 0.61859 0.62423 Eigenvalues --- 0.63798 0.65732 0.70993 0.74485 0.76202 Eigenvalues --- 0.76768 0.77033 0.78049 0.85130 0.90102 Eigenvalues --- 0.93940 0.94173 0.95278 0.97376 0.99207 Eigenvalues --- 0.99530 1.00130 1.00462 1.01252 1.03300 Eigenvalues --- 2.13860 5.15523 19.429571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.241162 Eigenvector: 1 R1 0.00543 R2 0.00137 R3 0.00680 R4 0.01009 R5 0.00261 R6 -0.00649 R7 0.00265 R8 -0.00844 R9 0.01314 R10 -0.00120 R11 -0.00900 R12 0.00110 R13 0.00040 R14 -0.00074 R15 0.00289 R16 -0.00186 R17 -0.00226 R18 0.00302 R19 -0.00125 R20 0.00107 R21 0.00481 R22 0.00944 R23 0.00945 R24 0.00117 R25 0.00866 R26 0.01841 R27 -0.00029 R28 -0.00406 R29 -0.00150 R30 -0.00670 R31 -0.00092 R32 0.01125 R33 0.01297 R34 -0.00373 R35 0.00938 R36 -0.00050 R37 -0.00722 R38 -0.00490 R39 -0.00178 R40 0.01049 R41 0.00190 R42 0.01421 R43 0.00292 R44 0.00046 R45 0.01267 R46 -0.00360 R47 -0.02109 R48 0.01968 R49 0.00383 R50 0.02085 R51 -0.00830 R52 0.04756 R53 -0.01528 R54 0.02745 R55 -0.00357 R56 -0.01962 R57 0.01191 R58 -0.00222 R59 0.03003 R60 0.01308 R61 -0.00329 R62 -0.00626 R63 0.01553 R64 -0.00998 R65 0.04522 R66 -0.02888 R67 -0.00020 R68 0.00474 R69 0.00914 R70 0.01004 R71 0.00054 R72 -0.00415 R73 0.02332 R74 0.01175 R75 0.00815 R76 0.00158 R77 0.00594 R78 -0.03511 R79 -0.00645 R80 0.03217 R81 0.02281 R82 -0.06938 A1 0.00156 A2 0.00216 A3 -0.00302 A4 0.01066 A5 -0.01415 A6 0.00435 A7 -0.01050 A8 -0.00776 A9 0.02093 A10 0.01059 A11 0.00484 A12 -0.01553 A13 0.00035 A14 0.01437 A15 -0.01484 A16 -0.00506 A17 -0.00027 A18 0.00546 A19 -0.00047 A20 -0.00581 A21 0.00673 A22 -0.01515 A23 0.01403 A24 0.00120 A25 -0.00521 A26 0.00653 A27 -0.00122 A28 -0.00471 A29 0.00490 A30 -0.00011 A31 -0.00102 A32 0.00807 A33 -0.00038 A34 -0.00387 A35 0.00377 A36 -0.00616 A37 0.00812 A38 0.01359 A39 -0.00690 A40 -0.00339 A41 -0.02068 A42 0.01021 A43 -0.01521 A44 -0.02079 A45 0.04822 A46 0.01683 A47 -0.00258 A48 -0.03095 A49 -0.02114 A50 -0.01722 A51 -0.00716 A52 0.01631 A53 0.03455 A54 -0.00592 A55 0.00127 A56 0.01365 A57 -0.00402 A58 0.02086 A59 -0.02603 A60 -0.00453 A61 -0.00477 A62 -0.01646 A63 0.00973 A64 -0.00030 A65 0.00045 A66 0.01279 A67 0.02311 A68 0.01174 A69 -0.00011 A70 -0.00001 A71 -0.01182 A72 -0.02328 A73 0.01330 A74 0.00202 A75 -0.02698 A76 -0.05107 A77 0.00349 A78 0.05957 A79 0.02191 A80 0.01601 A81 -0.01127 A82 -0.00284 A83 -0.02191 A84 -0.00260 A85 -0.00036 A86 0.00021 A87 -0.04326 A88 0.01771 A89 0.01540 A90 0.00713 A91 -0.00158 A92 -0.01798 A93 0.05217 A94 0.04736 A95 -0.01728 A96 -0.06298 A97 -0.00122 A98 0.00526 A99 0.00115 A100 -0.00328 A101 0.01961 A102 -0.01353 A103 -0.01343 A104 -0.01707 A105 0.03130 A106 0.01040 A107 -0.00088 A108 0.01928 A109 0.01165 A110 0.00860 A111 0.01016 A112 -0.00846 A113 -0.01004 A114 0.01163 A115 -0.00503 A116 -0.00089 A117 0.03692 A118 -0.02142 A119 0.02729 A120 -0.07568 A121 0.00333 A122 0.04387 A123 -0.07239 A124 -0.04874 A125 -0.01925 A126 0.00126 A127 0.01917 A128 0.01155 A129 -0.00294 A130 -0.01029 A131 0.00871 A132 -0.02945 A133 -0.01966 A134 0.03393 A135 -0.02665 A136 0.02874 A137 -0.01134 A138 0.05081 A139 0.02798 A140 -0.00481 A141 0.05248 A142 -0.12193 D1 -0.02586 D2 0.03228 D3 0.02750 D4 -0.03046 D5 -0.01740 D6 0.04510 D7 0.04237 D8 0.03180 D9 -0.01890 D10 -0.02947 D11 -0.01496 D12 -0.00037 D13 0.02941 D14 0.04401 D15 0.01782 D16 0.03581 D17 -0.03722 D18 -0.01923 D19 -0.05497 D20 -0.00236 D21 -0.00817 D22 -0.02586 D23 -0.01595 D24 -0.00041 D25 -0.00139 D26 0.01415 D27 0.00206 D28 -0.01514 D29 -0.05338 D30 0.00788 D31 -0.03522 D32 0.02604 D33 -0.00367 D34 0.01228 D35 -0.01233 D36 0.00361 D37 -0.01548 D38 -0.01427 D39 -0.01635 D40 -0.00687 D41 -0.00566 D42 -0.00774 D43 0.01581 D44 0.05327 D45 0.00087 D46 0.03833 D47 -0.02184 D48 -0.03105 D49 0.00358 D50 -0.00563 D51 0.02492 D52 -0.01179 D53 0.00015 D54 -0.03656 D55 0.01088 D56 0.01472 D57 0.02022 D58 0.02407 D59 0.00286 D60 0.00203 D61 0.00864 D62 -0.00693 D63 -0.00776 D64 -0.00115 D65 -0.03728 D66 0.06142 D67 -0.04109 D68 0.05761 D69 -0.01608 D70 0.00472 D71 -0.01695 D72 0.00138 D73 0.02217 D74 0.00050 D75 0.00245 D76 0.02325 D77 0.00158 D78 -0.00019 D79 -0.02546 D80 -0.00944 D81 -0.01377 D82 -0.03904 D83 -0.02302 D84 0.00709 D85 -0.01819 D86 -0.00217 D87 0.04125 D88 0.03063 D89 0.02162 D90 -0.00967 D91 -0.03971 D92 -0.03407 D93 -0.03080 D94 -0.06084 D95 -0.05519 D96 -0.05863 D97 -0.08867 D98 -0.08303 D99 0.05027 D100 0.08178 D101 0.04579 D102 0.06721 D103 0.09872 D104 0.06273 D105 0.07539 D106 0.10691 D107 0.07092 D108 0.19217 D109 0.20550 D110 0.20376 D111 0.03502 D112 0.05978 D113 0.01175 D114 0.01153 D115 0.03628 D116 -0.01175 D117 0.05760 D118 0.08235 D119 0.03432 D120 0.02527 D121 0.03370 D122 -0.00313 D123 0.05263 D124 0.01716 D125 0.03914 D126 0.07370 D127 0.03824 D128 0.06022 D129 0.05218 D130 0.01671 D131 0.03869 D132 -0.05087 D133 -0.03007 D134 -0.03943 D135 -0.09822 D136 -0.08691 D137 -0.04968 D138 -0.07918 D139 -0.06787 D140 -0.03064 D141 -0.08830 D142 -0.07699 D143 -0.03976 D144 0.01258 D145 0.01215 D146 0.01937 D147 -0.11488 D148 -0.13221 D149 -0.10044 D150 -0.15293 D151 -0.17026 D152 -0.13849 D153 -0.12239 D154 -0.13972 D155 -0.10795 D156 -0.03216 D157 -0.01170 D158 -0.03131 D159 0.09277 D160 0.07797 D161 0.07586 D162 0.06106 D163 0.09085 D164 0.07604 D165 0.00917 D166 0.00453 D167 0.03123 D168 -0.08373 D169 -0.04570 D170 -0.04524 D171 -0.00722 D172 -0.07799 D173 -0.03997 D174 -0.02381 D175 -0.03172 D176 -0.01245 D177 0.07135 D178 0.08774 D179 0.04981 D180 0.07369 D181 0.09207 D182 0.09929 D183 -0.01823 D184 -0.01882 D185 -0.02092 D186 0.02655 D187 0.02063 D188 0.01249 D189 -0.01702 D190 -0.04413 D191 -0.06061 D192 0.13717 D193 0.10813 D194 0.21692 D195 -0.12537 D196 -0.14119 D197 -0.13513 D198 -0.07027 D199 -0.08344 D200 -0.09025 D201 -0.16844 D202 -0.19441 D203 -0.15350 D204 -0.08056 D205 -0.09871 D206 -0.05086 D207 0.08546 D208 0.11674 D209 0.05116 Cosine: 0.196 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.02840984 RMS(Int)= 0.00038513 Iteration 2 RMS(Cart)= 0.00052358 RMS(Int)= 0.00017338 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00017338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05620 -0.00008 0.00000 0.00007 0.00007 2.05626 R2 2.04060 -0.00007 0.00000 0.00001 0.00001 2.04061 R3 2.05283 -0.00016 0.00000 0.00004 0.00004 2.05287 R4 2.04708 -0.00006 0.00000 0.00022 0.00022 2.04730 R5 2.05015 -0.00011 0.00000 0.00021 0.00021 2.05036 R6 2.09065 -0.00007 0.00000 0.00039 0.00039 2.09105 R7 2.08769 -0.00003 0.00000 -0.00062 -0.00062 2.08707 R8 2.07825 -0.00011 0.00000 0.00008 0.00008 2.07832 R9 2.08121 -0.00018 0.00000 -0.00028 -0.00028 2.08093 R10 2.06937 0.00002 0.00000 -0.00020 -0.00020 2.06917 R11 2.07559 -0.00009 0.00000 0.00003 0.00003 2.07562 R12 2.06682 -0.00004 0.00000 0.00004 0.00004 2.06685 R13 2.07619 0.00007 0.00000 0.00027 0.00027 2.07646 R14 2.06591 0.00004 0.00000 -0.00005 -0.00005 2.06586 R15 2.06819 0.00004 0.00000 0.00023 0.00023 2.06842 R16 2.06617 -0.00001 0.00000 0.00009 0.00009 2.06627 R17 2.06955 -0.00006 0.00000 -0.00002 -0.00002 2.06953 R18 2.06469 0.00003 0.00000 0.00007 0.00007 2.06476 R19 2.06464 -0.00001 0.00000 -0.00010 -0.00010 2.06454 R20 1.91069 -0.00019 0.00000 -0.00005 -0.00005 1.91064 R21 1.92453 -0.00025 0.00000 -0.00017 -0.00017 1.92436 R22 1.90803 0.00018 0.00000 0.00114 0.00114 1.90917 R23 1.90452 0.00026 0.00000 0.00143 0.00143 1.90595 R24 1.85197 -0.00006 0.00000 0.00019 0.00019 1.85217 R25 1.84843 0.00002 0.00000 -0.00008 -0.00008 1.84835 R26 1.86421 0.00001 0.00000 -0.00052 -0.00052 1.86370 R27 2.53382 0.00002 0.00000 -0.00018 -0.00018 2.53364 R28 2.53100 -0.00002 0.00000 -0.00005 -0.00005 2.53095 R29 2.46534 0.00000 0.00000 0.00038 0.00038 2.46572 R30 2.62481 -0.00020 0.00000 -0.00059 -0.00059 2.62422 R31 2.63305 -0.00005 0.00000 0.00017 0.00017 2.63322 R32 2.67255 0.00005 0.00000 0.00062 0.00062 2.67317 R33 2.62017 0.00030 0.00000 0.00018 0.00017 2.62034 R34 2.52290 -0.00005 0.00000 0.00012 0.00012 2.52303 R35 2.63523 -0.00009 0.00000 -0.00065 -0.00065 2.63458 R36 2.55072 -0.00003 0.00000 -0.00009 -0.00009 2.55062 R37 2.55381 0.00005 0.00000 -0.00040 -0.00040 2.55341 R38 2.52859 0.00005 0.00000 0.00005 0.00005 2.52864 R39 2.85635 0.00004 0.00000 0.00044 0.00042 2.85677 R40 2.64903 0.00013 0.00000 -0.00007 -0.00005 2.64897 R41 2.55430 0.00001 0.00000 0.00030 0.00030 2.55459 R42 2.60108 -0.00002 0.00000 -0.00032 -0.00031 2.60077 R43 2.80567 -0.00048 0.00000 -0.00107 -0.00107 2.80460 R44 2.87199 0.00007 0.00000 0.00011 0.00009 2.87208 R45 2.59954 0.00082 0.00000 0.00408 0.00408 2.60361 R46 2.32677 0.00014 0.00000 -0.00030 -0.00030 2.32647 R47 2.93637 -0.00031 0.00000 -0.00038 -0.00038 2.93599 R48 2.90836 0.00018 0.00000 0.00047 0.00047 2.90883 R49 2.65287 0.00013 0.00000 -0.00052 -0.00052 2.65235 R50 2.92029 0.00004 0.00000 0.00118 0.00118 2.92147 R51 2.90481 0.00009 0.00000 -0.00104 -0.00103 2.90378 R52 2.66112 -0.00010 0.00000 0.00027 0.00027 2.66139 R53 2.89453 0.00017 0.00000 -0.00038 -0.00038 2.89416 R54 2.70149 0.00088 0.00000 0.00104 0.00104 2.70253 R55 2.94329 0.00002 0.00000 0.00064 0.00063 2.94392 R56 2.67257 -0.00036 0.00000 -0.00087 -0.00087 2.67169 R57 2.89080 -0.00041 0.00000 -0.00036 -0.00036 2.89044 R58 2.73924 -0.00012 0.00000 -0.00071 -0.00071 2.73853 R59 2.86669 -0.00007 0.00000 0.00017 0.00017 2.86686 R60 2.69355 0.00004 0.00000 -0.00008 -0.00008 2.69347 R61 2.70828 0.00016 0.00000 0.00016 0.00016 2.70844 R62 2.72267 -0.00055 0.00000 0.00007 0.00008 2.72274 R63 2.72688 -0.00002 0.00000 0.00092 0.00092 2.72780 R64 2.71707 -0.00025 0.00000 -0.00063 -0.00063 2.71644 R65 2.71344 0.00070 0.00000 -0.00022 -0.00022 2.71321 R66 2.75162 0.00007 0.00000 -0.00096 -0.00096 2.75066 R67 3.02642 -0.00036 0.00000 -0.00048 -0.00048 3.02594 R68 1.83760 -0.00013 0.00000 0.00021 0.00021 1.83781 R69 3.03607 -0.00018 0.00000 0.00039 0.00039 3.03646 R70 1.83774 -0.00009 0.00000 0.00014 0.00014 1.83788 R71 3.00866 0.00040 0.00000 0.00003 0.00003 3.00869 R72 1.85847 -0.00007 0.00000 -0.00117 -0.00117 1.85731 R73 3.02367 0.00058 0.00000 0.00052 0.00052 3.02419 R74 1.83592 0.00005 0.00000 0.00013 0.00013 1.83605 R75 2.81064 0.00013 0.00000 0.00033 0.00033 2.81097 R76 2.81397 -0.00084 0.00000 -0.00018 -0.00018 2.81379 R77 2.78801 0.00001 0.00000 0.00005 0.00005 2.78806 R78 3.02961 -0.00089 0.00000 -0.00030 -0.00030 3.02931 R79 3.04725 0.00001 0.00000 0.00038 0.00038 3.04764 R80 3.00005 0.00131 0.00000 -0.00062 -0.00062 2.99944 R81 3.02996 0.00088 0.00000 0.00270 0.00270 3.03265 R82 3.13525 -0.00158 0.00000 -0.00018 -0.00018 3.13506 A1 2.01982 0.00004 0.00000 0.00016 0.00016 2.01998 A2 2.01333 0.00002 0.00000 0.00010 0.00010 2.01343 A3 2.24994 -0.00006 0.00000 -0.00025 -0.00025 2.24969 A4 2.17058 0.00006 0.00000 -0.00026 -0.00026 2.17031 A5 2.13450 0.00005 0.00000 0.00028 0.00028 2.13477 A6 1.97801 -0.00011 0.00000 -0.00004 -0.00004 1.97797 A7 2.03051 -0.00004 0.00000 -0.00091 -0.00091 2.02960 A8 1.93380 -0.00017 0.00000 -0.00019 -0.00019 1.93360 A9 2.31725 0.00020 0.00000 0.00112 0.00112 2.31836 A10 2.21881 0.00003 0.00000 0.00067 0.00067 2.21948 A11 1.83538 0.00003 0.00000 0.00007 0.00008 1.83546 A12 2.22897 -0.00006 0.00000 -0.00074 -0.00075 2.22822 A13 2.05781 -0.00001 0.00000 0.00023 0.00023 2.05803 A14 2.14346 0.00002 0.00000 0.00015 0.00015 2.14361 A15 2.08189 -0.00002 0.00000 -0.00038 -0.00038 2.08151 A16 2.06675 -0.00009 0.00000 0.00009 0.00009 2.06684 A17 2.06478 0.00002 0.00000 -0.00016 -0.00016 2.06461 A18 2.15153 0.00006 0.00000 0.00005 0.00005 2.15158 A19 2.13465 0.00005 0.00000 0.00053 0.00052 2.13517 A20 2.00651 0.00001 0.00000 -0.00046 -0.00047 2.00604 A21 2.14155 -0.00006 0.00000 -0.00012 -0.00009 2.14146 A22 2.08028 0.00007 0.00000 0.00007 0.00005 2.08034 A23 2.03663 -0.00004 0.00000 0.00001 -0.00001 2.03662 A24 2.16627 -0.00002 0.00000 -0.00007 -0.00004 2.16622 A25 2.02295 0.00009 0.00000 0.00031 0.00031 2.02325 A26 2.12369 0.00007 0.00000 0.00003 0.00003 2.12372 A27 2.13647 -0.00016 0.00000 -0.00034 -0.00034 2.13614 A28 2.01775 0.00004 0.00000 -0.00014 -0.00015 2.01760 A29 2.15751 0.00009 0.00000 0.00038 0.00037 2.15788 A30 2.10766 -0.00013 0.00000 -0.00038 -0.00039 2.10727 A31 1.82924 0.00000 0.00000 -0.00061 -0.00061 1.82863 A32 1.90555 0.00012 0.00000 -0.00070 -0.00070 1.90485 A33 1.93855 -0.00005 0.00000 0.00089 0.00089 1.93944 A34 1.92577 -0.00000 0.00000 0.00105 0.00105 1.92683 A35 1.93664 0.00000 0.00000 -0.00067 -0.00067 1.93597 A36 1.92588 -0.00007 0.00000 0.00004 0.00002 1.92590 A37 1.93161 0.00005 0.00000 0.00002 0.00002 1.93163 A38 1.94653 0.00006 0.00000 0.00063 0.00063 1.94716 A39 1.94657 -0.00002 0.00000 0.00068 0.00068 1.94724 A40 1.77471 -0.00007 0.00000 -0.00077 -0.00077 1.77393 A41 1.96462 0.00003 0.00000 -0.00042 -0.00042 1.96420 A42 1.89295 -0.00004 0.00000 -0.00025 -0.00025 1.89270 A43 1.90205 0.00003 0.00000 -0.00098 -0.00098 1.90107 A44 1.90456 -0.00000 0.00000 0.00091 0.00091 1.90547 A45 1.89722 -0.00014 0.00000 -0.00069 -0.00069 1.89652 A46 1.76405 -0.00004 0.00000 0.00076 0.00075 1.76481 A47 1.97938 0.00008 0.00000 0.00123 0.00123 1.98061 A48 2.01115 0.00009 0.00000 -0.00114 -0.00114 2.01001 A49 1.91709 0.00009 0.00000 -0.00036 -0.00036 1.91673 A50 1.93604 0.00004 0.00000 0.00111 0.00111 1.93715 A51 1.89843 -0.00005 0.00000 -0.00043 -0.00043 1.89800 A52 1.79572 -0.00004 0.00000 -0.00054 -0.00055 1.79517 A53 2.02672 -0.00002 0.00000 -0.00007 -0.00007 2.02666 A54 1.88761 -0.00001 0.00000 0.00041 0.00041 1.88802 A55 1.96601 -0.00003 0.00000 -0.00102 -0.00102 1.96499 A56 1.94406 -0.00004 0.00000 -0.00090 -0.00090 1.94316 A57 1.94236 0.00003 0.00000 -0.00018 -0.00018 1.94217 A58 1.80379 -0.00002 0.00000 -0.00026 -0.00027 1.80352 A59 1.92611 0.00007 0.00000 0.00147 0.00148 1.92758 A60 1.87497 -0.00001 0.00000 0.00099 0.00099 1.87596 A61 1.90595 0.00000 0.00000 -0.00093 -0.00093 1.90502 A62 1.92414 -0.00004 0.00000 -0.00024 -0.00024 1.92390 A63 1.88999 -0.00007 0.00000 0.00018 0.00018 1.89017 A64 1.98473 0.00011 0.00000 0.00032 0.00033 1.98505 A65 1.85807 -0.00003 0.00000 -0.00079 -0.00079 1.85728 A66 1.89774 0.00002 0.00000 0.00146 0.00146 1.89920 A67 1.89607 0.00003 0.00000 -0.00050 -0.00050 1.89557 A68 1.90984 -0.00004 0.00000 -0.00143 -0.00143 1.90841 A69 1.92873 0.00004 0.00000 -0.00031 -0.00031 1.92842 A70 1.97738 0.00002 0.00000 0.00090 0.00090 1.97829 A71 1.81740 -0.00010 0.00000 0.00034 0.00033 1.81773 A72 1.93266 0.00005 0.00000 0.00106 0.00106 1.93372 A73 1.92677 -0.00003 0.00000 -0.00013 -0.00013 1.92665 A74 1.87406 -0.00005 0.00000 -0.00010 -0.00010 1.87395 A75 1.92026 0.00004 0.00000 -0.00094 -0.00094 1.91932 A76 2.02449 0.00012 0.00000 0.00054 0.00054 2.02504 A77 1.81091 0.00006 0.00000 0.00030 0.00030 1.81121 A78 1.90612 -0.00014 0.00000 0.00025 0.00025 1.90637 A79 1.88143 -0.00011 0.00000 0.00068 0.00068 1.88211 A80 1.86721 -0.00007 0.00000 0.00062 0.00061 1.86782 A81 1.92187 0.00014 0.00000 -0.00025 -0.00025 1.92162 A82 2.03029 0.00015 0.00000 -0.00007 -0.00007 2.03023 A83 1.85729 0.00001 0.00000 0.00081 0.00080 1.85810 A84 1.90494 -0.00011 0.00000 -0.00179 -0.00179 1.90315 A85 1.90360 -0.00015 0.00000 0.00011 0.00011 1.90371 A86 1.91527 0.00027 0.00000 -0.00089 -0.00089 1.91438 A87 1.84845 0.00034 0.00000 -0.00080 -0.00080 1.84765 A88 1.94705 0.00038 0.00000 0.00073 0.00073 1.94777 A89 1.91255 0.00008 0.00000 0.00005 0.00004 1.91259 A90 1.93415 -0.00092 0.00000 0.00072 0.00072 1.93486 A91 1.91253 0.00011 0.00000 0.00044 0.00044 1.91297 A92 1.92586 -0.00028 0.00000 0.00101 0.00101 1.92688 A93 1.86287 -0.00046 0.00000 0.00214 0.00214 1.86502 A94 1.92413 -0.00027 0.00000 -0.00118 -0.00118 1.92295 A95 1.91017 -0.00014 0.00000 0.00000 -0.00000 1.91017 A96 1.92727 0.00103 0.00000 -0.00230 -0.00230 1.92497 A97 1.93490 0.00003 0.00000 -0.00009 -0.00009 1.93481 A98 2.07273 0.00004 0.00000 0.00029 0.00029 2.07301 A99 1.83221 0.00007 0.00000 -0.00014 -0.00014 1.83207 A100 1.84518 0.00017 0.00000 0.00033 0.00032 1.84550 A101 2.23781 -0.00011 0.00000 0.00220 0.00218 2.23999 A102 2.17640 -0.00009 0.00000 -0.00014 -0.00017 2.17623 A103 2.05597 0.00002 0.00000 0.00051 0.00044 2.05640 A104 2.11398 -0.00000 0.00000 -0.00057 -0.00070 2.11327 A105 2.11298 -0.00002 0.00000 -0.00055 -0.00069 2.11229 A106 2.05916 -0.00006 0.00000 0.00052 0.00051 2.05967 A107 2.02845 0.00007 0.00000 0.00057 0.00057 2.02902 A108 2.08004 -0.00006 0.00000 0.00047 0.00046 2.08050 A109 2.05751 0.00008 0.00000 -0.01093 -0.01310 2.04440 A110 2.03385 -0.00013 0.00000 -0.01132 -0.01327 2.02058 A111 2.13787 -0.00013 0.00000 -0.01368 -0.01561 2.12227 A112 1.94462 0.00001 0.00000 0.00020 0.00020 1.94482 A113 1.95467 -0.00008 0.00000 -0.00121 -0.00121 1.95346 A114 1.89070 0.00023 0.00000 0.00122 0.00122 1.89192 A115 1.92138 -0.00017 0.00000 0.00089 0.00089 1.92227 A116 1.94270 0.00005 0.00000 0.00038 0.00037 1.94307 A117 1.90300 0.00007 0.00000 -0.00153 -0.00154 1.90146 A118 1.85993 -0.00018 0.00000 0.00045 0.00045 1.86039 A119 1.90711 0.00003 0.00000 0.00024 0.00024 1.90735 A120 1.91108 0.00002 0.00000 0.00098 0.00098 1.91206 A121 2.13922 -0.00031 0.00000 -0.00092 -0.00092 2.13830 A122 2.10682 -0.00097 0.00000 0.00018 0.00018 2.10700 A123 2.11643 0.00024 0.00000 -0.00183 -0.00183 2.11461 A124 2.22177 0.00135 0.00000 -0.00329 -0.00329 2.21849 A125 1.80990 0.00005 0.00000 -0.00001 -0.00001 1.80988 A126 2.01493 -0.00008 0.00000 0.00014 0.00014 2.01507 A127 1.77915 0.00002 0.00000 0.00014 0.00014 1.77929 A128 2.02435 -0.00003 0.00000 -0.00090 -0.00090 2.02346 A129 1.77715 0.00010 0.00000 0.00065 0.00065 1.77780 A130 2.02297 -0.00004 0.00000 0.00012 0.00012 2.02309 A131 2.05347 -0.00027 0.00000 -0.00061 -0.00061 2.05286 A132 1.85707 -0.00001 0.00000 0.00097 0.00096 1.85803 A133 1.72927 -0.00022 0.00000 -0.00082 -0.00082 1.72845 A134 1.98024 0.00017 0.00000 0.00116 0.00116 1.98140 A135 2.01808 0.00036 0.00000 0.00111 0.00111 2.01919 A136 1.79159 -0.00006 0.00000 -0.00222 -0.00222 1.78937 A137 2.05352 0.00000 0.00000 0.00075 0.00075 2.05428 A138 1.75487 -0.00043 0.00000 -0.00062 -0.00062 1.75425 A139 1.73206 -0.00052 0.00000 0.00172 0.00172 1.73378 A140 2.07591 0.00003 0.00000 -0.00003 -0.00003 2.07588 A141 1.97883 0.00022 0.00000 -0.00098 -0.00098 1.97784 A142 1.82098 0.00062 0.00000 -0.00064 -0.00064 1.82034 D1 3.12488 0.00001 0.00000 -0.00070 -0.00070 3.12419 D2 -0.03220 -0.00005 0.00000 -0.00055 -0.00055 -0.03275 D3 -3.13984 -0.00004 0.00000 0.00028 0.00028 -3.13957 D4 0.01719 0.00001 0.00000 0.00013 0.00013 0.01732 D5 -3.10735 0.00008 0.00000 0.00107 0.00107 -3.10628 D6 0.01903 -0.00005 0.00000 -0.00083 -0.00083 0.01820 D7 3.10750 -0.00004 0.00000 -0.00012 -0.00012 3.10738 D8 0.19291 0.00008 0.00000 -0.01125 -0.01126 0.18166 D9 -0.01924 0.00009 0.00000 0.00175 0.00175 -0.01749 D10 -2.93383 0.00021 0.00000 -0.00938 -0.00939 -2.94322 D11 0.04689 -0.00001 0.00000 0.00082 0.00082 0.04771 D12 -3.08776 0.00003 0.00000 0.00111 0.00111 -3.08664 D13 3.13497 0.00001 0.00000 0.00117 0.00117 3.13613 D14 0.00032 0.00005 0.00000 0.00146 0.00146 0.00178 D15 -0.05968 -0.00003 0.00000 -0.00119 -0.00119 -0.06087 D16 3.08994 -0.00005 0.00000 -0.00096 -0.00096 3.08898 D17 -3.13311 -0.00004 0.00000 -0.00156 -0.00156 -3.13467 D18 0.01651 -0.00006 0.00000 -0.00133 -0.00133 0.01518 D19 -0.01165 -0.00000 0.00000 -0.00043 -0.00042 -0.01207 D20 3.06461 0.00002 0.00000 -0.00010 -0.00010 3.06451 D21 -0.00252 0.00005 0.00000 0.00001 0.00001 -0.00251 D22 3.13060 -0.00000 0.00000 -0.00034 -0.00034 3.13026 D23 0.01048 -0.00008 0.00000 -0.00185 -0.00184 0.00864 D24 2.93531 -0.00020 0.00000 0.00917 0.00916 2.94447 D25 -3.12411 -0.00004 0.00000 -0.00156 -0.00156 -3.12567 D26 -0.19929 -0.00015 0.00000 0.00946 0.00945 -0.18983 D27 0.03230 0.00003 0.00000 0.00082 0.00082 0.03311 D28 -3.11703 0.00005 0.00000 0.00060 0.00060 -3.11643 D29 -2.98224 0.00018 0.00000 -0.00355 -0.00355 -2.98580 D30 -0.34805 0.00005 0.00000 -0.00026 -0.00026 -0.34830 D31 0.16748 0.00016 0.00000 -0.00332 -0.00332 0.16416 D32 2.80168 0.00003 0.00000 -0.00003 -0.00003 2.80166 D33 0.01919 -0.00006 0.00000 -0.00081 -0.00081 0.01839 D34 3.12602 -0.00002 0.00000 -0.00243 -0.00243 3.12360 D35 -3.10447 -0.00010 0.00000 0.00051 0.00051 -3.10396 D36 0.00236 -0.00006 0.00000 -0.00111 -0.00111 0.00125 D37 -0.95028 -0.00007 0.00000 -0.00260 -0.00260 -0.95289 D38 1.05123 0.00000 0.00000 -0.00316 -0.00315 1.04808 D39 -3.08554 -0.00005 0.00000 -0.00327 -0.00327 -3.08881 D40 2.17340 -0.00004 0.00000 -0.00391 -0.00392 2.16948 D41 -2.10827 0.00004 0.00000 -0.00447 -0.00447 -2.11274 D42 0.03814 -0.00001 0.00000 -0.00458 -0.00458 0.03356 D43 3.06709 0.00012 0.00000 0.00627 0.00628 3.07337 D44 -0.09896 0.00007 0.00000 -0.02187 -0.02187 -0.12082 D45 -0.04209 0.00009 0.00000 0.00777 0.00777 -0.03432 D46 3.07504 0.00003 0.00000 -0.02037 -0.02038 3.05467 D47 -0.00016 0.00000 0.00000 0.00084 0.00084 0.00068 D48 -3.12941 -0.00001 0.00000 0.00111 0.00111 -3.12829 D49 3.13713 -0.00001 0.00000 0.00212 0.00211 3.13925 D50 0.00789 -0.00002 0.00000 0.00239 0.00239 0.01028 D51 -3.10894 -0.00006 0.00000 -0.00719 -0.00720 -3.11614 D52 0.05709 -0.00001 0.00000 0.02093 0.02093 0.07802 D53 0.03685 -0.00005 0.00000 -0.00844 -0.00845 0.02841 D54 -3.08030 0.00001 0.00000 0.01968 0.01968 -3.06062 D55 3.11706 0.00014 0.00000 0.00158 0.00158 3.11864 D56 -0.04971 0.00018 0.00000 -0.00509 -0.00509 -0.05480 D57 -0.03698 0.00015 0.00000 0.00131 0.00131 -0.03567 D58 3.07944 0.00019 0.00000 -0.00537 -0.00537 3.07407 D59 -2.15867 -0.00003 0.00000 0.00425 0.00425 -2.15441 D60 2.09713 -0.00000 0.00000 0.00487 0.00487 2.10200 D61 -0.04293 0.00005 0.00000 0.00398 0.00398 -0.03895 D62 0.99608 -0.00004 0.00000 0.00454 0.00454 1.00062 D63 -1.03131 -0.00002 0.00000 0.00516 0.00516 -1.02615 D64 3.11182 0.00004 0.00000 0.00427 0.00427 3.11608 D65 -3.02334 0.00022 0.00000 0.04020 0.03978 -2.98356 D66 -0.23651 -0.00033 0.00000 -0.07584 -0.07541 -0.31192 D67 0.14265 0.00018 0.00000 0.04665 0.04623 0.18888 D68 2.92948 -0.00037 0.00000 -0.06938 -0.06896 2.86052 D69 -0.62177 0.00002 0.00000 -0.00311 -0.00311 -0.62488 D70 -2.68422 -0.00004 0.00000 -0.00394 -0.00394 -2.68817 D71 1.54097 0.00001 0.00000 -0.00405 -0.00404 1.53693 D72 1.44800 0.00007 0.00000 -0.00279 -0.00279 1.44521 D73 -0.61445 0.00001 0.00000 -0.00362 -0.00362 -0.61807 D74 -2.67244 0.00006 0.00000 -0.00372 -0.00372 -2.67616 D75 -2.81320 -0.00001 0.00000 -0.00370 -0.00370 -2.81690 D76 1.40753 -0.00007 0.00000 -0.00453 -0.00453 1.40300 D77 -0.65046 -0.00002 0.00000 -0.00463 -0.00463 -0.65509 D78 -1.79162 0.00001 0.00000 0.00559 0.00559 -1.78602 D79 0.36542 0.00004 0.00000 0.00481 0.00481 0.37022 D80 2.45469 0.00011 0.00000 0.00628 0.00628 2.46097 D81 2.43250 -0.00003 0.00000 0.00572 0.00572 2.43822 D82 -1.69366 -0.00000 0.00000 0.00493 0.00493 -1.68872 D83 0.39561 0.00007 0.00000 0.00641 0.00641 0.40202 D84 0.35864 -0.00001 0.00000 0.00668 0.00668 0.36532 D85 2.51567 0.00002 0.00000 0.00590 0.00590 2.52157 D86 -1.67824 0.00009 0.00000 0.00737 0.00737 -1.67087 D87 -0.82783 0.00004 0.00000 0.00173 0.00173 -0.82610 D88 1.35546 0.00010 0.00000 0.00196 0.00196 1.35742 D89 -2.97806 0.00000 0.00000 0.00067 0.00066 -2.97739 D90 0.61146 -0.00001 0.00000 -0.00863 -0.00863 0.60283 D91 -1.48881 0.00007 0.00000 -0.00685 -0.00685 -1.49566 D92 2.79412 0.00006 0.00000 -0.00849 -0.00849 2.78563 D93 2.61605 -0.00002 0.00000 -0.00762 -0.00762 2.60843 D94 0.51578 0.00006 0.00000 -0.00584 -0.00584 0.50994 D95 -1.48448 0.00005 0.00000 -0.00748 -0.00748 -1.49196 D96 -1.50432 0.00010 0.00000 -0.00786 -0.00786 -1.51218 D97 2.67860 0.00018 0.00000 -0.00608 -0.00608 2.67251 D98 0.67834 0.00017 0.00000 -0.00772 -0.00772 0.67062 D99 -2.92258 -0.00004 0.00000 -0.00013 -0.00013 -2.92271 D100 -0.79630 -0.00006 0.00000 -0.00171 -0.00171 -0.79801 D101 1.30486 -0.00005 0.00000 0.00029 0.00029 1.30516 D102 1.35789 -0.00005 0.00000 0.00027 0.00028 1.35817 D103 -2.79901 -0.00007 0.00000 -0.00131 -0.00131 -2.80032 D104 -0.69785 -0.00006 0.00000 0.00069 0.00069 -0.69715 D105 -0.78306 -0.00017 0.00000 -0.00114 -0.00114 -0.78420 D106 1.34323 -0.00018 0.00000 -0.00272 -0.00272 1.34051 D107 -2.83879 -0.00017 0.00000 -0.00072 -0.00072 -2.83952 D108 2.19446 -0.00001 0.00000 0.01709 0.01709 2.21155 D109 -1.97023 -0.00002 0.00000 0.01616 0.01616 -1.95407 D110 0.05101 0.00004 0.00000 0.01725 0.01724 0.06825 D111 2.79698 -0.00010 0.00000 0.00081 0.00081 2.79779 D112 0.66076 -0.00010 0.00000 0.00064 0.00064 0.66140 D113 -1.42939 -0.00004 0.00000 -0.00018 -0.00018 -1.42957 D114 -1.43713 -0.00000 0.00000 0.00060 0.00060 -1.43653 D115 2.70984 -0.00000 0.00000 0.00043 0.00043 2.71027 D116 0.61970 0.00006 0.00000 -0.00040 -0.00040 0.61930 D117 0.71644 -0.00005 0.00000 0.00042 0.00042 0.71687 D118 -1.41978 -0.00005 0.00000 0.00026 0.00026 -1.41952 D119 2.77327 0.00001 0.00000 -0.00057 -0.00057 2.77270 D120 1.24601 -0.00001 0.00000 0.00347 0.00347 1.24948 D121 -0.92636 -0.00007 0.00000 0.00436 0.00436 -0.92200 D122 -2.93301 -0.00000 0.00000 0.00480 0.00480 -2.92821 D123 1.93166 -0.00005 0.00000 0.01012 0.01012 1.94178 D124 -0.16403 0.00003 0.00000 0.00885 0.00885 -0.15518 D125 -2.29018 0.00006 0.00000 0.01060 0.01060 -2.27958 D126 -2.23635 -0.00012 0.00000 0.00828 0.00829 -2.22807 D127 1.95114 -0.00004 0.00000 0.00702 0.00702 1.95816 D128 -0.17501 -0.00001 0.00000 0.00876 0.00876 -0.16624 D129 -0.19964 -0.00005 0.00000 0.01025 0.01025 -0.18940 D130 -2.29533 0.00002 0.00000 0.00898 0.00898 -2.28635 D131 1.86170 0.00006 0.00000 0.01072 0.01072 1.87243 D132 1.50434 0.00014 0.00000 0.00373 0.00373 1.50807 D133 -0.69172 0.00011 0.00000 0.00409 0.00409 -0.68763 D134 -2.64649 0.00011 0.00000 0.00315 0.00316 -2.64333 D135 0.94895 -0.00007 0.00000 0.00173 0.00173 0.95068 D136 3.06067 0.00017 0.00000 0.00175 0.00175 3.06242 D137 -1.08634 -0.00011 0.00000 0.00282 0.00283 -1.08351 D138 -1.19816 -0.00013 0.00000 0.00290 0.00289 -1.19526 D139 0.91356 0.00012 0.00000 0.00291 0.00291 0.91648 D140 3.04974 -0.00016 0.00000 0.00399 0.00399 3.05373 D141 3.01840 -0.00017 0.00000 0.00269 0.00269 3.02109 D142 -1.15306 0.00008 0.00000 0.00271 0.00271 -1.15035 D143 0.98311 -0.00020 0.00000 0.00378 0.00379 0.98690 D144 -2.05959 0.00003 0.00000 -0.00575 -0.00575 -2.06534 D145 -0.01209 -0.00002 0.00000 -0.00716 -0.00716 -0.01925 D146 2.13277 0.00010 0.00000 -0.00641 -0.00641 2.12637 D147 -2.73045 -0.00007 0.00000 0.00335 0.00335 -2.72710 D148 1.43778 0.00015 0.00000 0.00291 0.00291 1.44069 D149 -0.67514 -0.00018 0.00000 0.00520 0.00520 -0.66995 D150 1.43417 -0.00010 0.00000 0.00441 0.00441 1.43858 D151 -0.68079 0.00013 0.00000 0.00397 0.00398 -0.67681 D152 -2.79371 -0.00020 0.00000 0.00626 0.00626 -2.78745 D153 -0.60023 -0.00002 0.00000 0.00270 0.00270 -0.59753 D154 -2.71518 0.00020 0.00000 0.00226 0.00226 -2.71292 D155 1.45508 -0.00013 0.00000 0.00454 0.00454 1.45962 D156 -1.41170 0.00010 0.00000 0.00533 0.00533 -1.40637 D157 0.62139 0.00011 0.00000 0.00478 0.00478 0.62616 D158 2.75236 0.00010 0.00000 0.00663 0.00663 2.75899 D159 -2.97288 -0.00018 0.00000 0.01672 0.01673 -2.95616 D160 0.43536 -0.00007 0.00000 0.00351 0.00350 0.43887 D161 -0.80908 -0.00017 0.00000 0.01686 0.01686 -0.79222 D162 2.59916 -0.00006 0.00000 0.00364 0.00364 2.60280 D163 1.22860 -0.00012 0.00000 0.01777 0.01777 1.24637 D164 -1.64634 -0.00001 0.00000 0.00455 0.00455 -1.64179 D165 1.67538 0.00003 0.00000 0.00426 0.00426 1.67964 D166 -0.38596 0.00002 0.00000 0.00469 0.00469 -0.38127 D167 -2.55497 -0.00008 0.00000 0.00374 0.00374 -2.55123 D168 3.10114 0.00008 0.00000 -0.01003 -0.01003 3.09111 D169 -0.06570 0.00002 0.00000 -0.03907 -0.03907 -0.10477 D170 -1.07873 -0.00002 0.00000 -0.00873 -0.00874 -1.08746 D171 2.03761 -0.00007 0.00000 -0.03778 -0.03777 1.99984 D172 1.02208 0.00002 0.00000 -0.00911 -0.00912 1.01296 D173 -2.14477 -0.00004 0.00000 -0.03815 -0.03815 -2.18292 D174 1.75777 -0.00013 0.00000 -0.00713 -0.00713 1.75064 D175 -0.27671 -0.00008 0.00000 -0.00826 -0.00826 -0.28497 D176 -2.48065 -0.00020 0.00000 -0.00759 -0.00759 -2.48824 D177 2.71435 0.00000 0.00000 0.00898 0.00898 2.72333 D178 0.66337 -0.00005 0.00000 0.00926 0.00926 0.67264 D179 -1.49276 0.00003 0.00000 0.00782 0.00782 -1.48494 D180 -2.02984 -0.00017 0.00000 0.01468 0.01468 -2.01516 D181 0.03849 -0.00038 0.00000 0.01642 0.01642 0.05491 D182 2.15970 -0.00014 0.00000 0.01347 0.01347 2.17317 D183 2.75059 -0.00005 0.00000 0.00268 0.00268 2.75327 D184 0.51684 -0.00000 0.00000 0.00376 0.00376 0.52060 D185 -1.69143 0.00008 0.00000 0.00341 0.00341 -1.68801 D186 -1.58816 0.00010 0.00000 -0.00855 -0.00855 -1.59671 D187 0.63974 0.00003 0.00000 -0.00899 -0.00899 0.63075 D188 2.85234 0.00004 0.00000 -0.00890 -0.00890 2.84344 D189 1.26624 -0.00002 0.00000 -0.00305 -0.00305 1.26319 D190 -0.97682 -0.00003 0.00000 -0.00504 -0.00504 -0.98186 D191 -2.82958 0.00011 0.00000 -0.00261 -0.00261 -2.83219 D192 -0.31246 -0.00022 0.00000 -0.03773 -0.03773 -0.35019 D193 -2.59519 0.00011 0.00000 -0.03769 -0.03769 -2.63288 D194 1.82775 -0.00031 0.00000 -0.03731 -0.03731 1.79044 D195 -3.04714 0.00001 0.00000 0.00606 0.00606 -3.04108 D196 -1.18048 0.00010 0.00000 0.00627 0.00627 -1.17420 D197 1.03303 0.00012 0.00000 0.00570 0.00570 1.03872 D198 1.72737 -0.00035 0.00000 -0.00569 -0.00569 1.72168 D199 -0.55785 -0.00011 0.00000 -0.00656 -0.00657 -0.56442 D200 -2.74814 -0.00061 0.00000 -0.00708 -0.00708 -2.75522 D201 2.76687 -0.00050 0.00000 -0.01944 -0.01944 2.74743 D202 0.49831 -0.00014 0.00000 -0.01989 -0.01989 0.47843 D203 -1.72766 -0.00102 0.00000 -0.01796 -0.01796 -1.74561 D204 -2.62911 0.00018 0.00000 0.00532 0.00532 -2.62379 D205 -0.41732 -0.00011 0.00000 0.00460 0.00460 -0.41273 D206 1.74809 0.00028 0.00000 0.00509 0.00509 1.75318 D207 -3.06802 0.00025 0.00000 -0.00993 -0.00993 -3.07795 D208 -0.87520 0.00003 0.00000 -0.00841 -0.00841 -0.88361 D209 1.40924 0.00072 0.00000 -0.00965 -0.00965 1.39960 Item Value Threshold Converged? Maximum Force 0.001579 0.002500 YES RMS Force 0.000230 0.001667 YES Maximum Displacement 0.186475 0.010000 NO RMS Displacement 0.028246 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.092156 -4.149030 -4.165889 2 1 0 -1.779161 -0.740373 1.293243 3 1 0 7.413120 0.556204 3.369599 4 1 0 5.214788 0.892113 2.377731 5 1 0 6.113813 -1.585859 -0.884683 6 1 0 9.133471 -0.240462 1.647857 7 1 0 8.512162 -1.643124 2.492794 8 1 0 -5.715854 1.291711 1.005636 9 1 0 2.817218 0.846202 2.540512 10 1 0 -3.995766 -0.338573 1.373102 11 1 0 3.480801 -1.395726 1.982033 12 1 0 -4.925884 1.899958 -1.615743 13 1 0 1.847266 1.137134 -0.342723 14 1 0 -4.397031 -1.391842 -1.474443 15 1 0 4.125284 -0.733165 -0.721223 16 1 0 -4.308349 3.359576 0.269452 17 1 0 -3.179360 2.140557 0.915168 18 1 0 3.222986 3.276907 1.304243 19 1 0 1.476665 2.969871 1.515322 20 1 0 1.878720 -4.345367 -2.160853 21 1 0 1.838465 -3.285875 -0.781664 22 1 0 10.421814 -2.974203 -0.590826 23 1 0 10.247699 -1.909902 0.752442 24 1 0 -7.249685 0.076625 -0.069442 25 1 0 0.383259 0.665079 1.325049 26 1 0 1.304764 -1.603976 0.715683 27 6 0 -1.719752 -3.717207 -3.239138 28 6 0 -1.626961 -1.398159 0.450499 29 6 0 -0.753956 -2.738280 -0.964379 30 6 0 -2.024394 -2.452849 -1.460550 31 6 0 0.064954 -3.559585 -1.774248 32 6 0 7.161294 0.042697 2.446012 33 6 0 5.944798 0.233715 1.922406 34 6 0 6.443784 -1.149943 0.052511 35 6 0 7.697572 -1.400955 0.491212 36 6 0 8.526365 -2.273494 -0.377359 37 6 0 8.212474 -0.833639 1.803819 38 6 0 -5.438371 0.710447 0.114176 39 6 0 2.306704 0.451150 1.648376 40 6 0 -4.638522 -0.559857 0.514712 41 6 0 3.058421 -0.807040 1.156524 42 6 0 -4.413498 1.461639 -0.754588 43 6 0 2.533682 1.411297 0.470337 44 6 0 -3.803328 -0.845381 -0.736882 45 6 0 4.179081 -0.222861 0.245606 46 6 0 -3.636264 2.539215 0.003217 47 6 0 2.324859 2.869227 0.834141 48 7 0 -2.570554 -2.909490 -2.590044 49 7 0 -0.465589 -4.054835 -2.912240 50 7 0 -0.533235 -2.075827 0.233606 51 7 0 -2.592622 -1.584014 -0.529999 52 7 0 5.533186 -0.366777 0.724508 53 7 0 1.339349 -3.870155 -1.449863 54 7 0 9.812114 -2.501998 0.061839 55 8 0 -7.020483 -3.263187 1.926592 56 8 0 -5.834656 -1.474320 3.252597 57 8 0 -1.195756 1.585000 -2.316195 58 8 0 1.268022 5.610593 -1.603817 59 8 0 8.110901 -2.800797 -1.409338 60 8 0 -7.730431 -0.773302 1.579324 61 8 0 -0.728509 1.727840 0.274440 62 8 0 0.137954 5.081681 0.714840 63 8 0 -3.479387 0.465473 -1.239541 64 8 0 3.884982 1.174845 0.083532 65 8 0 -6.558685 0.413475 -0.677466 66 8 0 0.957650 0.208261 1.971640 67 8 0 2.216884 -1.597624 0.340666 68 8 0 -5.413621 -1.725078 0.809180 69 8 0 -2.620789 3.118563 -0.830210 70 8 0 2.080286 3.658513 -0.364169 71 8 0 -0.244983 3.645877 -1.443609 72 15 0 -6.616016 -1.714915 1.869315 73 15 0 -1.170662 2.425694 -0.964350 74 15 0 0.777952 4.554744 -0.505601 75 1 0 -7.773592 -3.455553 1.342102 76 1 0 -6.432464 -1.179515 3.960831 77 1 0 -1.948219 0.954045 -2.275204 78 1 0 0.808877 6.458056 -1.481378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0805074 0.0300608 0.0252351 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7628.6878104610 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65145899 A.U. after 11 cycles Convg = 0.7530D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001979153 RMS 0.000264354 Step number 89 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24036 0.00146 0.00211 0.00286 0.00361 Eigenvalues --- 0.00470 0.00636 0.00692 0.00793 0.00930 Eigenvalues --- 0.01080 0.01130 0.01297 0.01465 0.01559 Eigenvalues --- 0.01665 0.01827 0.01966 0.02003 0.02044 Eigenvalues --- 0.02178 0.02230 0.02249 0.02311 0.02338 Eigenvalues --- 0.02396 0.02486 0.02552 0.02600 0.02619 Eigenvalues --- 0.02674 0.02787 0.02901 0.02922 0.03134 Eigenvalues --- 0.03257 0.03313 0.03576 0.03682 0.03731 Eigenvalues --- 0.03855 0.03956 0.04153 0.04388 0.04551 Eigenvalues --- 0.04694 0.04848 0.04957 0.05033 0.05072 Eigenvalues --- 0.05239 0.05313 0.05329 0.05472 0.05519 Eigenvalues --- 0.05673 0.05744 0.05780 0.05844 0.05974 Eigenvalues --- 0.06041 0.06135 0.06203 0.06366 0.06483 Eigenvalues --- 0.06827 0.07114 0.07146 0.07274 0.07720 Eigenvalues --- 0.08115 0.08525 0.08616 0.08727 0.08817 Eigenvalues --- 0.10019 0.10379 0.11123 0.11178 0.11858 Eigenvalues --- 0.12020 0.12113 0.13032 0.13666 0.14192 Eigenvalues --- 0.14376 0.14607 0.14786 0.15178 0.15250 Eigenvalues --- 0.15383 0.15539 0.15748 0.15874 0.15956 Eigenvalues --- 0.15979 0.15991 0.16001 0.16011 0.16019 Eigenvalues --- 0.16058 0.16101 0.16163 0.16518 0.16583 Eigenvalues --- 0.16840 0.17315 0.17437 0.17938 0.18646 Eigenvalues --- 0.19046 0.19482 0.19806 0.20133 0.20500 Eigenvalues --- 0.20693 0.21035 0.21323 0.21590 0.21886 Eigenvalues --- 0.22300 0.22523 0.22755 0.23231 0.23452 Eigenvalues --- 0.23520 0.23670 0.24034 0.24610 0.24862 Eigenvalues --- 0.24982 0.25105 0.25177 0.25253 0.25480 Eigenvalues --- 0.25714 0.25822 0.26367 0.26993 0.27211 Eigenvalues --- 0.27704 0.28100 0.28291 0.28967 0.29634 Eigenvalues --- 0.30345 0.33804 0.33905 0.33982 0.34077 Eigenvalues --- 0.34145 0.34206 0.34248 0.34303 0.34319 Eigenvalues --- 0.34340 0.34394 0.34456 0.34505 0.34544 Eigenvalues --- 0.34682 0.34892 0.36517 0.36680 0.37352 Eigenvalues --- 0.38444 0.38647 0.39637 0.39721 0.40050 Eigenvalues --- 0.40864 0.41549 0.42894 0.43100 0.43754 Eigenvalues --- 0.44296 0.44343 0.45402 0.48206 0.48468 Eigenvalues --- 0.48569 0.48788 0.49409 0.50220 0.50656 Eigenvalues --- 0.50879 0.51007 0.51373 0.51767 0.52727 Eigenvalues --- 0.52989 0.53261 0.53490 0.55305 0.55511 Eigenvalues --- 0.56087 0.56716 0.56861 0.57558 0.58642 Eigenvalues --- 0.60670 0.60950 0.61176 0.61888 0.62412 Eigenvalues --- 0.63743 0.65710 0.70522 0.74286 0.76590 Eigenvalues --- 0.76771 0.76938 0.77929 0.83585 0.88802 Eigenvalues --- 0.94050 0.94185 0.95293 0.97794 0.99076 Eigenvalues --- 0.99514 1.00141 1.00445 1.01098 1.03759 Eigenvalues --- 2.10897 5.19442 19.477061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.240359 Eigenvector: 1 R1 0.00518 R2 0.00136 R3 0.00646 R4 0.00958 R5 0.00213 R6 -0.00666 R7 0.00258 R8 -0.00888 R9 0.01274 R10 -0.00099 R11 -0.00921 R12 0.00093 R13 0.00041 R14 -0.00072 R15 0.00302 R16 -0.00210 R17 -0.00223 R18 0.00315 R19 -0.00121 R20 0.00081 R21 0.00461 R22 0.01005 R23 0.01025 R24 0.00077 R25 0.00858 R26 0.01873 R27 -0.00010 R28 -0.00421 R29 -0.00185 R30 -0.00658 R31 -0.00114 R32 0.01101 R33 0.01356 R34 -0.00400 R35 0.00971 R36 -0.00031 R37 -0.00710 R38 -0.00492 R39 -0.00225 R40 0.01124 R41 0.00214 R42 0.01356 R43 0.00252 R44 0.00062 R45 0.01507 R46 -0.00363 R47 -0.02142 R48 0.01976 R49 0.00476 R50 0.02037 R51 -0.00766 R52 0.04731 R53 -0.01488 R54 0.02817 R55 -0.00327 R56 -0.01952 R57 0.01130 R58 -0.00235 R59 0.02900 R60 0.01341 R61 -0.00343 R62 -0.00731 R63 0.01538 R64 -0.01142 R65 0.04740 R66 -0.02799 R67 -0.00023 R68 0.00422 R69 0.00886 R70 0.00977 R71 0.00097 R72 -0.00224 R73 0.02376 R74 0.01181 R75 0.00786 R76 0.00064 R77 0.00582 R78 -0.03584 R79 -0.00649 R80 0.03447 R81 0.02202 R82 -0.07147 A1 0.00162 A2 0.00211 A3 -0.00304 A4 0.01089 A5 -0.01419 A6 0.00426 A7 -0.01008 A8 -0.00817 A9 0.02092 A10 0.01040 A11 0.00506 A12 -0.01555 A13 0.00009 A14 0.01469 A15 -0.01491 A16 -0.00561 A17 -0.00018 A18 0.00593 A19 0.00015 A20 -0.00585 A21 0.00616 A22 -0.01485 A23 0.01384 A24 0.00107 A25 -0.00493 A26 0.00664 A27 -0.00160 A28 -0.00467 A29 0.00508 A30 -0.00031 A31 -0.00093 A32 0.00852 A33 -0.00073 A34 -0.00404 A35 0.00395 A36 -0.00635 A37 0.00852 A38 0.01362 A39 -0.00716 A40 -0.00375 A41 -0.02048 A42 0.01018 A43 -0.01506 A44 -0.02066 A45 0.04767 A46 0.01648 A47 -0.00170 A48 -0.03114 A49 -0.02061 A50 -0.01741 A51 -0.00741 A52 0.01644 A53 0.03493 A54 -0.00652 A55 0.00125 A56 0.01373 A57 -0.00361 A58 0.02079 A59 -0.02597 A60 -0.00500 A61 -0.00396 A62 -0.01632 A63 0.00926 A64 -0.00101 A65 0.00065 A66 0.01281 A67 0.02278 A68 0.01189 A69 0.00038 A70 0.00042 A71 -0.01228 A72 -0.02351 A73 0.01326 A74 0.00205 A75 -0.02658 A76 -0.05125 A77 0.00335 A78 0.05957 A79 0.02104 A80 0.01560 A81 -0.01037 A82 -0.00191 A83 -0.02213 A84 -0.00292 A85 -0.00062 A86 0.00116 A87 -0.04319 A88 0.01778 A89 0.01471 A90 0.00693 A91 -0.00155 A92 -0.01822 A93 0.05177 A94 0.04693 A95 -0.01756 A96 -0.06174 A97 -0.00115 A98 0.00527 A99 0.00147 A100 -0.00335 A101 0.01968 A102 -0.01390 A103 -0.01315 A104 -0.01623 A105 0.03114 A106 0.01051 A107 -0.00105 A108 0.01873 A109 0.01564 A110 0.01217 A111 0.01334 A112 -0.00839 A113 -0.00974 A114 0.01148 A115 -0.00495 A116 -0.00075 A117 0.03722 A118 -0.02234 A119 0.02645 A120 -0.07549 A121 0.00362 A122 0.04345 A123 -0.07259 A124 -0.04861 A125 -0.01924 A126 0.00106 A127 0.01905 A128 0.01177 A129 -0.00295 A130 -0.01021 A131 0.00883 A132 -0.02851 A133 -0.01967 A134 0.03335 A135 -0.02729 A136 0.02901 A137 -0.01137 A138 0.04975 A139 0.02721 A140 -0.00466 A141 0.05323 A142 -0.12135 D1 -0.02571 D2 0.03226 D3 0.02728 D4 -0.03050 D5 -0.01760 D6 0.04514 D7 0.04255 D8 0.03304 D9 -0.01902 D10 -0.02853 D11 -0.01528 D12 -0.00085 D13 0.02947 D14 0.04389 D15 0.01805 D16 0.03598 D17 -0.03751 D18 -0.01959 D19 -0.05492 D20 -0.00176 D21 -0.00795 D22 -0.02542 D23 -0.01583 D24 -0.00152 D25 -0.00145 D26 0.01285 D27 0.00197 D28 -0.01515 D29 -0.05242 D30 0.00808 D31 -0.03434 D32 0.02617 D33 -0.00356 D34 0.01240 D35 -0.01239 D36 0.00357 D37 -0.01600 D38 -0.01451 D39 -0.01660 D40 -0.00723 D41 -0.00575 D42 -0.00784 D43 0.01583 D44 0.05480 D45 0.00086 D46 0.03983 D47 -0.02203 D48 -0.03115 D49 0.00325 D50 -0.00586 D51 0.02498 D52 -0.01246 D53 0.00032 D54 -0.03712 D55 0.01183 D56 0.01577 D57 0.02108 D58 0.02502 D59 0.00288 D60 0.00204 D61 0.00885 D62 -0.00682 D63 -0.00765 D64 -0.00084 D65 -0.03800 D66 0.06054 D67 -0.04193 D68 0.05661 D69 -0.01608 D70 0.00461 D71 -0.01658 D72 0.00137 D73 0.02207 D74 0.00087 D75 0.00234 D76 0.02304 D77 0.00184 D78 0.00012 D79 -0.02484 D80 -0.00909 D81 -0.01373 D82 -0.03869 D83 -0.02294 D84 0.00709 D85 -0.01786 D86 -0.00212 D87 0.04094 D88 0.03078 D89 0.02145 D90 -0.00955 D91 -0.03956 D92 -0.03337 D93 -0.03067 D94 -0.06067 D95 -0.05448 D96 -0.05850 D97 -0.08850 D98 -0.08231 D99 0.05040 D100 0.08213 D101 0.04574 D102 0.06730 D103 0.09903 D104 0.06263 D105 0.07479 D106 0.10652 D107 0.07012 D108 0.19174 D109 0.20547 D110 0.20374 D111 0.03435 D112 0.05925 D113 0.01144 D114 0.01147 D115 0.03638 D116 -0.01143 D117 0.05777 D118 0.08267 D119 0.03486 D120 0.02478 D121 0.03243 D122 -0.00438 D123 0.05209 D124 0.01716 D125 0.03909 D126 0.07306 D127 0.03813 D128 0.06006 D129 0.05138 D130 0.01645 D131 0.03839 D132 -0.05043 D133 -0.02993 D134 -0.03896 D135 -0.09811 D136 -0.08645 D137 -0.05011 D138 -0.07975 D139 -0.06809 D140 -0.03175 D141 -0.08869 D142 -0.07704 D143 -0.04070 D144 0.01185 D145 0.01222 D146 0.01872 D147 -0.11518 D148 -0.13217 D149 -0.10068 D150 -0.15318 D151 -0.17016 D152 -0.13868 D153 -0.12209 D154 -0.13907 D155 -0.10758 D156 -0.03139 D157 -0.01133 D158 -0.03091 D159 0.09126 D160 0.07779 D161 0.07417 D162 0.06070 D163 0.08888 D164 0.07541 D165 0.00912 D166 0.00441 D167 0.03138 D168 -0.08366 D169 -0.04483 D170 -0.04596 D171 -0.00714 D172 -0.07856 D173 -0.03974 D174 -0.02484 D175 -0.03205 D176 -0.01364 D177 0.07047 D178 0.08748 D179 0.05000 D180 0.07293 D181 0.09102 D182 0.09853 D183 -0.01840 D184 -0.01915 D185 -0.02114 D186 0.02723 D187 0.02122 D188 0.01330 D189 -0.01724 D190 -0.04451 D191 -0.06154 D192 0.13685 D193 0.10851 D194 0.21708 D195 -0.12655 D196 -0.14239 D197 -0.13602 D198 -0.07007 D199 -0.08376 D200 -0.08958 D201 -0.16861 D202 -0.19370 D203 -0.15465 D204 -0.08132 D205 -0.09968 D206 -0.05269 D207 0.08610 D208 0.11737 D209 0.05322 Cosine: 0.291 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01731243 RMS(Int)= 0.00003054 Iteration 2 RMS(Cart)= 0.00009748 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05626 -0.00010 0.00000 -0.00006 -0.00006 2.05621 R2 2.04061 -0.00004 0.00000 -0.00006 -0.00006 2.04055 R3 2.05287 -0.00017 0.00000 -0.00011 -0.00011 2.05276 R4 2.04730 -0.00014 0.00000 -0.00000 -0.00000 2.04730 R5 2.05036 -0.00017 0.00000 -0.00001 -0.00001 2.05035 R6 2.09105 -0.00007 0.00000 -0.00008 -0.00008 2.09096 R7 2.08707 -0.00003 0.00000 -0.00019 -0.00019 2.08689 R8 2.07832 -0.00013 0.00000 -0.00013 -0.00013 2.07819 R9 2.08093 -0.00018 0.00000 -0.00031 -0.00031 2.08062 R10 2.06917 0.00005 0.00000 -0.00004 -0.00004 2.06913 R11 2.07562 -0.00009 0.00000 -0.00002 -0.00002 2.07560 R12 2.06685 -0.00005 0.00000 -0.00004 -0.00004 2.06682 R13 2.07646 0.00002 0.00000 0.00033 0.00033 2.07679 R14 2.06586 0.00003 0.00000 0.00003 0.00003 2.06589 R15 2.06842 0.00004 0.00000 0.00014 0.00014 2.06856 R16 2.06627 -0.00004 0.00000 -0.00006 -0.00006 2.06621 R17 2.06953 -0.00003 0.00000 -0.00009 -0.00009 2.06944 R18 2.06476 0.00003 0.00000 0.00009 0.00009 2.06485 R19 2.06454 0.00000 0.00000 0.00007 0.00007 2.06461 R20 1.91064 -0.00018 0.00000 -0.00011 -0.00011 1.91053 R21 1.92436 -0.00018 0.00000 -0.00015 -0.00015 1.92421 R22 1.90917 0.00022 0.00000 0.00070 0.00070 1.90987 R23 1.90595 0.00031 0.00000 0.00086 0.00086 1.90681 R24 1.85217 -0.00011 0.00000 0.00003 0.00003 1.85219 R25 1.84835 -0.00003 0.00000 -0.00001 -0.00001 1.84834 R26 1.86370 0.00014 0.00000 -0.00024 -0.00024 1.86345 R27 2.53364 0.00005 0.00000 -0.00006 -0.00006 2.53358 R28 2.53095 -0.00006 0.00000 -0.00007 -0.00007 2.53088 R29 2.46572 -0.00004 0.00000 0.00016 0.00016 2.46589 R30 2.62422 -0.00013 0.00000 -0.00034 -0.00034 2.62388 R31 2.63322 -0.00013 0.00000 0.00011 0.00011 2.63332 R32 2.67317 0.00003 0.00000 0.00028 0.00028 2.67345 R33 2.62034 0.00033 0.00000 0.00039 0.00039 2.62073 R34 2.52303 -0.00008 0.00000 -0.00004 -0.00004 2.52298 R35 2.63458 -0.00000 0.00000 -0.00032 -0.00032 2.63426 R36 2.55062 0.00003 0.00000 -0.00006 -0.00006 2.55057 R37 2.55341 0.00005 0.00000 -0.00006 -0.00006 2.55335 R38 2.52864 0.00004 0.00000 -0.00003 -0.00003 2.52861 R39 2.85677 -0.00006 0.00000 0.00011 0.00011 2.85689 R40 2.64897 0.00020 0.00000 0.00022 0.00022 2.64919 R41 2.55459 0.00007 0.00000 0.00011 0.00011 2.55470 R42 2.60077 -0.00019 0.00000 -0.00004 -0.00004 2.60073 R43 2.80460 -0.00040 0.00000 -0.00092 -0.00092 2.80368 R44 2.87208 0.00006 0.00000 0.00019 0.00019 2.87227 R45 2.60361 0.00100 0.00000 0.00272 0.00272 2.60634 R46 2.32647 0.00011 0.00000 -0.00014 -0.00014 2.32632 R47 2.93599 -0.00026 0.00000 -0.00068 -0.00068 2.93531 R48 2.90883 0.00005 0.00000 0.00050 0.00050 2.90933 R49 2.65235 0.00025 0.00000 0.00003 0.00003 2.65239 R50 2.92147 -0.00007 0.00000 0.00068 0.00068 2.92215 R51 2.90378 0.00024 0.00000 -0.00030 -0.00030 2.90348 R52 2.66139 -0.00017 0.00000 -0.00023 -0.00023 2.66116 R53 2.89416 0.00020 0.00000 0.00002 0.00002 2.89418 R54 2.70253 0.00068 0.00000 0.00138 0.00138 2.70391 R55 2.94392 0.00005 0.00000 0.00043 0.00042 2.94435 R56 2.67169 -0.00026 0.00000 -0.00067 -0.00067 2.67103 R57 2.89044 -0.00027 0.00000 -0.00077 -0.00077 2.88967 R58 2.73853 -0.00008 0.00000 -0.00030 -0.00030 2.73823 R59 2.86686 -0.00016 0.00000 0.00007 0.00007 2.86693 R60 2.69347 0.00008 0.00000 -0.00005 -0.00005 2.69342 R61 2.70844 0.00003 0.00000 0.00031 0.00031 2.70875 R62 2.72274 -0.00047 0.00000 -0.00041 -0.00041 2.72234 R63 2.72780 -0.00009 0.00000 0.00016 0.00016 2.72796 R64 2.71644 -0.00040 0.00000 -0.00029 -0.00029 2.71615 R65 2.71321 0.00085 0.00000 0.00118 0.00118 2.71439 R66 2.75066 0.00043 0.00000 -0.00067 -0.00067 2.74999 R67 3.02594 -0.00024 0.00000 -0.00037 -0.00037 3.02556 R68 1.83781 -0.00023 0.00000 -0.00001 -0.00001 1.83779 R69 3.03646 -0.00024 0.00000 0.00007 0.00007 3.03652 R70 1.83788 -0.00015 0.00000 -0.00001 -0.00001 1.83787 R71 3.00869 0.00039 0.00000 0.00031 0.00031 3.00900 R72 1.85731 0.00044 0.00000 -0.00052 -0.00052 1.85679 R73 3.02419 0.00043 0.00000 0.00087 0.00087 3.02506 R74 1.83605 0.00002 0.00000 0.00009 0.00009 1.83614 R75 2.81097 -0.00003 0.00000 0.00025 0.00025 2.81121 R76 2.81379 -0.00093 0.00000 -0.00054 -0.00054 2.81325 R77 2.78806 -0.00004 0.00000 0.00009 0.00009 2.78815 R78 3.02931 -0.00070 0.00000 -0.00083 -0.00083 3.02848 R79 3.04764 0.00007 0.00000 -0.00006 -0.00006 3.04757 R80 2.99944 0.00160 0.00000 0.00099 0.00099 3.00042 R81 3.03265 0.00026 0.00000 0.00241 0.00241 3.03507 R82 3.13506 -0.00138 0.00000 -0.00236 -0.00236 3.13270 A1 2.01998 0.00003 0.00000 0.00014 0.00014 2.02012 A2 2.01343 0.00001 0.00000 0.00006 0.00006 2.01349 A3 2.24969 -0.00005 0.00000 -0.00020 -0.00020 2.24949 A4 2.17031 0.00008 0.00000 0.00015 0.00015 2.17046 A5 2.13477 0.00009 0.00000 -0.00017 -0.00017 2.13460 A6 1.97797 -0.00016 0.00000 -0.00000 -0.00000 1.97797 A7 2.02960 0.00004 0.00000 -0.00046 -0.00046 2.02914 A8 1.93360 -0.00020 0.00000 -0.00023 -0.00023 1.93338 A9 2.31836 0.00017 0.00000 0.00073 0.00073 2.31910 A10 2.21948 0.00001 0.00000 0.00036 0.00036 2.21983 A11 1.83546 0.00006 0.00000 0.00011 0.00011 1.83557 A12 2.22822 -0.00007 0.00000 -0.00046 -0.00046 2.22776 A13 2.05803 -0.00005 0.00000 0.00010 0.00010 2.05813 A14 2.14361 0.00009 0.00000 0.00013 0.00013 2.14374 A15 2.08151 -0.00004 0.00000 -0.00023 -0.00023 2.08128 A16 2.06684 -0.00011 0.00000 -0.00015 -0.00015 2.06669 A17 2.06461 0.00002 0.00000 0.00006 0.00006 2.06467 A18 2.15158 0.00009 0.00000 0.00011 0.00011 2.15168 A19 2.13517 0.00009 0.00000 0.00016 0.00016 2.13533 A20 2.00604 0.00000 0.00000 -0.00002 -0.00002 2.00602 A21 2.14146 -0.00009 0.00000 -0.00011 -0.00011 2.14135 A22 2.08034 0.00008 0.00000 0.00025 0.00025 2.08058 A23 2.03662 -0.00006 0.00000 -0.00016 -0.00016 2.03647 A24 2.16622 -0.00002 0.00000 -0.00009 -0.00009 2.16613 A25 2.02325 0.00010 0.00000 0.00037 0.00038 2.02363 A26 2.12372 0.00006 0.00000 0.00006 0.00006 2.12379 A27 2.13614 -0.00016 0.00000 -0.00043 -0.00043 2.13571 A28 2.01760 0.00002 0.00000 0.00005 0.00005 2.01765 A29 2.15788 0.00008 0.00000 0.00031 0.00031 2.15818 A30 2.10727 -0.00010 0.00000 -0.00041 -0.00041 2.10686 A31 1.82863 0.00001 0.00000 -0.00000 -0.00000 1.82862 A32 1.90485 0.00012 0.00000 0.00055 0.00055 1.90540 A33 1.93944 -0.00005 0.00000 -0.00004 -0.00004 1.93940 A34 1.92683 -0.00001 0.00000 -0.00027 -0.00027 1.92655 A35 1.93597 0.00002 0.00000 -0.00022 -0.00022 1.93575 A36 1.92590 -0.00008 0.00000 -0.00000 -0.00001 1.92590 A37 1.93163 0.00009 0.00000 0.00071 0.00071 1.93234 A38 1.94716 0.00001 0.00000 0.00048 0.00048 1.94764 A39 1.94724 -0.00002 0.00000 0.00010 0.00010 1.94734 A40 1.77393 -0.00002 0.00000 -0.00028 -0.00028 1.77365 A41 1.96420 -0.00001 0.00000 -0.00045 -0.00045 1.96375 A42 1.89270 -0.00004 0.00000 -0.00062 -0.00062 1.89208 A43 1.90107 0.00002 0.00000 -0.00048 -0.00048 1.90059 A44 1.90547 0.00001 0.00000 -0.00007 -0.00007 1.90540 A45 1.89652 -0.00019 0.00000 -0.00077 -0.00077 1.89576 A46 1.76481 -0.00010 0.00000 0.00036 0.00035 1.76516 A47 1.98061 0.00013 0.00000 0.00100 0.00100 1.98161 A48 2.01001 0.00013 0.00000 -0.00001 -0.00000 2.01001 A49 1.91673 0.00016 0.00000 0.00115 0.00115 1.91788 A50 1.93715 0.00006 0.00000 0.00053 0.00053 1.93768 A51 1.89800 -0.00008 0.00000 -0.00066 -0.00066 1.89734 A52 1.79517 -0.00009 0.00000 -0.00047 -0.00047 1.79470 A53 2.02666 0.00003 0.00000 -0.00035 -0.00035 2.02631 A54 1.88802 -0.00006 0.00000 -0.00015 -0.00015 1.88787 A55 1.96499 -0.00005 0.00000 -0.00047 -0.00047 1.96452 A56 1.94316 -0.00007 0.00000 -0.00031 -0.00031 1.94284 A57 1.94217 0.00005 0.00000 -0.00027 -0.00027 1.94190 A58 1.80352 0.00004 0.00000 -0.00029 -0.00029 1.80323 A59 1.92758 0.00004 0.00000 0.00104 0.00104 1.92862 A60 1.87596 -0.00002 0.00000 0.00035 0.00035 1.87631 A61 1.90502 0.00014 0.00000 -0.00049 -0.00049 1.90453 A62 1.92390 -0.00007 0.00000 -0.00020 -0.00020 1.92370 A63 1.89017 -0.00019 0.00000 0.00007 0.00007 1.89023 A64 1.98505 -0.00014 0.00000 0.00033 0.00033 1.98538 A65 1.85728 -0.00004 0.00000 -0.00057 -0.00057 1.85670 A66 1.89920 0.00029 0.00000 0.00086 0.00086 1.90006 A67 1.89557 0.00007 0.00000 -0.00044 -0.00044 1.89513 A68 1.90841 0.00001 0.00000 0.00017 0.00017 1.90858 A69 1.92842 0.00004 0.00000 0.00008 0.00008 1.92850 A70 1.97829 0.00001 0.00000 0.00096 0.00096 1.97925 A71 1.81773 -0.00013 0.00000 -0.00055 -0.00056 1.81718 A72 1.93372 -0.00000 0.00000 -0.00025 -0.00025 1.93346 A73 1.92665 -0.00007 0.00000 -0.00017 -0.00017 1.92648 A74 1.87395 -0.00012 0.00000 -0.00053 -0.00053 1.87343 A75 1.91932 0.00009 0.00000 0.00022 0.00022 1.91953 A76 2.02504 0.00023 0.00000 0.00048 0.00048 2.02552 A77 1.81121 0.00003 0.00000 0.00001 0.00001 1.81122 A78 1.90637 -0.00016 0.00000 0.00002 0.00002 1.90638 A79 1.88211 -0.00014 0.00000 -0.00031 -0.00031 1.88180 A80 1.86782 -0.00008 0.00000 -0.00003 -0.00003 1.86779 A81 1.92162 0.00017 0.00000 0.00035 0.00036 1.92198 A82 2.03023 0.00018 0.00000 0.00036 0.00036 2.03059 A83 1.85810 -0.00001 0.00000 0.00029 0.00028 1.85838 A84 1.90315 -0.00011 0.00000 -0.00064 -0.00064 1.90251 A85 1.90371 -0.00010 0.00000 0.00009 0.00009 1.90380 A86 1.91438 -0.00005 0.00000 0.00019 0.00019 1.91457 A87 1.84765 0.00023 0.00000 -0.00063 -0.00063 1.84702 A88 1.94777 0.00043 0.00000 0.00100 0.00100 1.94877 A89 1.91259 -0.00016 0.00000 -0.00050 -0.00050 1.91210 A90 1.93486 -0.00036 0.00000 -0.00024 -0.00024 1.93462 A91 1.91297 0.00013 0.00000 -0.00010 -0.00010 1.91287 A92 1.92688 -0.00048 0.00000 -0.00081 -0.00081 1.92607 A93 1.86502 -0.00068 0.00000 0.00018 0.00018 1.86519 A94 1.92295 -0.00025 0.00000 -0.00020 -0.00020 1.92275 A95 1.91017 -0.00024 0.00000 0.00027 0.00027 1.91044 A96 1.92497 0.00150 0.00000 0.00067 0.00067 1.92564 A97 1.93481 0.00003 0.00000 -0.00001 -0.00001 1.93480 A98 2.07301 0.00003 0.00000 0.00020 0.00020 2.07321 A99 1.83207 0.00015 0.00000 -0.00005 -0.00005 1.83201 A100 1.84550 0.00016 0.00000 0.00019 0.00019 1.84569 A101 2.23999 0.00010 0.00000 -0.00014 -0.00014 2.23985 A102 2.17623 -0.00029 0.00000 -0.00012 -0.00012 2.17611 A103 2.05640 0.00003 0.00000 0.00020 0.00020 2.05661 A104 2.11327 0.00001 0.00000 -0.00005 -0.00005 2.11322 A105 2.11229 -0.00004 0.00000 -0.00032 -0.00033 2.11196 A106 2.05967 -0.00003 0.00000 -0.00016 -0.00016 2.05951 A107 2.02902 0.00003 0.00000 0.00006 0.00006 2.02907 A108 2.08050 -0.00010 0.00000 -0.00040 -0.00040 2.08010 A109 2.04440 0.00006 0.00000 -0.00305 -0.00317 2.04123 A110 2.02058 -0.00007 0.00000 -0.00358 -0.00369 2.01689 A111 2.12227 -0.00010 0.00000 -0.00457 -0.00468 2.11758 A112 1.94482 0.00002 0.00000 0.00005 0.00005 1.94486 A113 1.95346 -0.00001 0.00000 -0.00039 -0.00039 1.95307 A114 1.89192 0.00016 0.00000 0.00088 0.00088 1.89280 A115 1.92227 -0.00011 0.00000 -0.00049 -0.00049 1.92178 A116 1.94307 0.00003 0.00000 0.00015 0.00015 1.94322 A117 1.90146 0.00011 0.00000 -0.00113 -0.00114 1.90033 A118 1.86039 -0.00020 0.00000 -0.00014 -0.00014 1.86025 A119 1.90735 -0.00006 0.00000 0.00021 0.00021 1.90756 A120 1.91206 0.00002 0.00000 0.00070 0.00070 1.91276 A121 2.13830 -0.00010 0.00000 -0.00080 -0.00080 2.13751 A122 2.10700 -0.00051 0.00000 -0.00067 -0.00067 2.10633 A123 2.11461 0.00061 0.00000 -0.00125 -0.00125 2.11335 A124 2.21849 0.00198 0.00000 -0.00207 -0.00207 2.21642 A125 1.80988 0.00005 0.00000 0.00017 0.00017 1.81006 A126 2.01507 -0.00008 0.00000 -0.00032 -0.00032 2.01475 A127 1.77929 -0.00001 0.00000 0.00033 0.00033 1.77962 A128 2.02346 -0.00001 0.00000 -0.00036 -0.00036 2.02310 A129 1.77780 0.00005 0.00000 0.00031 0.00031 1.77811 A130 2.02309 0.00002 0.00000 0.00002 0.00002 2.02311 A131 2.05286 -0.00021 0.00000 -0.00037 -0.00037 2.05249 A132 1.85803 0.00032 0.00000 0.00077 0.00077 1.85880 A133 1.72845 -0.00013 0.00000 -0.00109 -0.00109 1.72735 A134 1.98140 0.00000 0.00000 0.00124 0.00124 1.98264 A135 2.01919 0.00035 0.00000 0.00049 0.00049 2.01969 A136 1.78937 -0.00036 0.00000 -0.00140 -0.00140 1.78797 A137 2.05428 0.00004 0.00000 -0.00027 -0.00027 2.05401 A138 1.75425 -0.00065 0.00000 -0.00024 -0.00024 1.75400 A139 1.73378 -0.00086 0.00000 0.00049 0.00049 1.73427 A140 2.07588 -0.00007 0.00000 -0.00059 -0.00059 2.07529 A141 1.97784 0.00017 0.00000 0.00080 0.00080 1.97864 A142 1.82034 0.00131 0.00000 -0.00009 -0.00009 1.82025 D1 3.12419 0.00002 0.00000 -0.00001 -0.00001 3.12418 D2 -0.03275 -0.00005 0.00000 -0.00018 -0.00018 -0.03293 D3 -3.13957 -0.00005 0.00000 -0.00043 -0.00043 -3.13999 D4 0.01732 0.00001 0.00000 -0.00026 -0.00026 0.01707 D5 -3.10628 0.00006 0.00000 0.00099 0.00099 -3.10529 D6 0.01820 -0.00005 0.00000 -0.00049 -0.00049 0.01771 D7 3.10738 -0.00005 0.00000 -0.00070 -0.00070 3.10669 D8 0.18166 0.00015 0.00000 -0.00037 -0.00037 0.18129 D9 -0.01749 0.00006 0.00000 0.00075 0.00075 -0.01675 D10 -2.94322 0.00026 0.00000 0.00108 0.00108 -2.94214 D11 0.04771 -0.00002 0.00000 -0.00038 -0.00038 0.04733 D12 -3.08664 -0.00002 0.00000 -0.00034 -0.00034 -3.08698 D13 3.13613 0.00002 0.00000 0.00037 0.00037 3.13650 D14 0.00178 0.00001 0.00000 0.00040 0.00040 0.00219 D15 -0.06087 -0.00002 0.00000 -0.00010 -0.00010 -0.06098 D16 3.08898 -0.00004 0.00000 -0.00009 -0.00009 3.08888 D17 -3.13467 -0.00004 0.00000 -0.00100 -0.00100 -3.13567 D18 0.01518 -0.00007 0.00000 -0.00099 -0.00099 0.01419 D19 -0.01207 0.00002 0.00000 0.00004 0.00004 -0.01203 D20 3.06451 0.00005 0.00000 0.00089 0.00089 3.06540 D21 -0.00251 0.00005 0.00000 0.00049 0.00049 -0.00201 D22 3.13026 0.00005 0.00000 0.00045 0.00045 3.13071 D23 0.00864 -0.00004 0.00000 -0.00066 -0.00066 0.00798 D24 2.94447 -0.00017 0.00000 -0.00098 -0.00098 2.94349 D25 -3.12567 -0.00004 0.00000 -0.00063 -0.00063 -3.12629 D26 -0.18983 -0.00017 0.00000 -0.00094 -0.00094 -0.19078 D27 0.03311 0.00002 0.00000 0.00040 0.00040 0.03351 D28 -3.11643 0.00004 0.00000 0.00039 0.00039 -3.11605 D29 -2.98580 0.00021 0.00000 0.00175 0.00175 -2.98404 D30 -0.34830 0.00002 0.00000 0.00069 0.00069 -0.34762 D31 0.16416 0.00018 0.00000 0.00176 0.00176 0.16592 D32 2.80166 -0.00001 0.00000 0.00069 0.00069 2.80235 D33 0.01839 -0.00004 0.00000 -0.00079 -0.00079 0.01759 D34 3.12360 -0.00002 0.00000 0.00032 0.00032 3.12392 D35 -3.10396 -0.00008 0.00000 -0.00173 -0.00173 -3.10569 D36 0.00125 -0.00005 0.00000 -0.00062 -0.00062 0.00064 D37 -0.95289 -0.00008 0.00000 -0.00286 -0.00286 -0.95575 D38 1.04808 -0.00001 0.00000 -0.00271 -0.00270 1.04537 D39 -3.08881 -0.00005 0.00000 -0.00317 -0.00317 -3.09198 D40 2.16948 -0.00005 0.00000 -0.00193 -0.00193 2.16756 D41 -2.11274 0.00002 0.00000 -0.00177 -0.00177 -2.11451 D42 0.03356 -0.00001 0.00000 -0.00224 -0.00224 0.03133 D43 3.07337 0.00010 0.00000 0.00420 0.00420 3.07757 D44 -0.12082 0.00007 0.00000 0.00050 0.00050 -0.12033 D45 -0.03432 0.00008 0.00000 0.00315 0.00315 -0.03117 D46 3.05467 0.00005 0.00000 -0.00054 -0.00054 3.05412 D47 0.00068 -0.00001 0.00000 -0.00021 -0.00021 0.00046 D48 -3.12829 -0.00001 0.00000 -0.00096 -0.00096 -3.12925 D49 3.13925 -0.00003 0.00000 0.00024 0.00024 3.13949 D50 0.01028 -0.00003 0.00000 -0.00051 -0.00051 0.00977 D51 -3.11614 -0.00006 0.00000 -0.00214 -0.00214 -3.11828 D52 0.07802 -0.00003 0.00000 0.00155 0.00155 0.07957 D53 0.02841 -0.00004 0.00000 -0.00258 -0.00258 0.02582 D54 -3.06062 -0.00001 0.00000 0.00110 0.00110 -3.05951 D55 3.11864 0.00014 0.00000 0.00551 0.00551 3.12415 D56 -0.05480 0.00017 0.00000 0.00377 0.00377 -0.05103 D57 -0.03567 0.00014 0.00000 0.00627 0.00627 -0.02940 D58 3.07407 0.00017 0.00000 0.00452 0.00452 3.07860 D59 -2.15441 -0.00002 0.00000 0.00211 0.00211 -2.15231 D60 2.10200 -0.00000 0.00000 0.00227 0.00227 2.10427 D61 -0.03895 0.00005 0.00000 0.00277 0.00277 -0.03618 D62 1.00062 -0.00002 0.00000 0.00130 0.00130 1.00193 D63 -1.02615 -0.00000 0.00000 0.00147 0.00147 -1.02468 D64 3.11608 0.00005 0.00000 0.00197 0.00197 3.11805 D65 -2.98356 0.00003 0.00000 0.00800 0.00798 -2.97558 D66 -0.31192 -0.00022 0.00000 -0.01849 -0.01846 -0.33038 D67 0.18888 0.00000 0.00000 0.00968 0.00965 0.19853 D68 2.86052 -0.00025 0.00000 -0.01681 -0.01679 2.84373 D69 -0.62488 -0.00001 0.00000 -0.00179 -0.00179 -0.62667 D70 -2.68817 -0.00009 0.00000 -0.00267 -0.00267 -2.69084 D71 1.53693 0.00003 0.00000 -0.00199 -0.00199 1.53494 D72 1.44521 0.00003 0.00000 -0.00108 -0.00108 1.44413 D73 -0.61807 -0.00006 0.00000 -0.00196 -0.00196 -0.62003 D74 -2.67616 0.00007 0.00000 -0.00128 -0.00128 -2.67744 D75 -2.81690 -0.00004 0.00000 -0.00214 -0.00214 -2.81904 D76 1.40300 -0.00013 0.00000 -0.00302 -0.00302 1.39998 D77 -0.65509 0.00000 0.00000 -0.00234 -0.00234 -0.65743 D78 -1.78602 0.00002 0.00000 0.00301 0.00301 -1.78302 D79 0.37022 -0.00006 0.00000 0.00261 0.00261 0.37283 D80 2.46097 0.00019 0.00000 0.00349 0.00349 2.46445 D81 2.43822 -0.00008 0.00000 0.00213 0.00213 2.44034 D82 -1.68872 -0.00016 0.00000 0.00173 0.00173 -1.68700 D83 0.40202 0.00009 0.00000 0.00260 0.00260 0.40463 D84 0.36532 -0.00003 0.00000 0.00303 0.00303 0.36835 D85 2.52157 -0.00012 0.00000 0.00263 0.00263 2.52420 D86 -1.67087 0.00014 0.00000 0.00351 0.00351 -1.66736 D87 -0.82610 -0.00003 0.00000 0.00096 0.00096 -0.82514 D88 1.35742 0.00007 0.00000 0.00164 0.00164 1.35906 D89 -2.97739 0.00001 0.00000 0.00072 0.00072 -2.97668 D90 0.60283 0.00001 0.00000 -0.00393 -0.00393 0.59891 D91 -1.49566 0.00009 0.00000 -0.00313 -0.00313 -1.49879 D92 2.78563 0.00008 0.00000 -0.00384 -0.00384 2.78180 D93 2.60843 -0.00002 0.00000 -0.00402 -0.00402 2.60441 D94 0.50994 0.00006 0.00000 -0.00323 -0.00323 0.50671 D95 -1.49196 0.00005 0.00000 -0.00393 -0.00393 -1.49589 D96 -1.51218 0.00015 0.00000 -0.00327 -0.00327 -1.51545 D97 2.67251 0.00023 0.00000 -0.00247 -0.00247 2.67004 D98 0.67062 0.00021 0.00000 -0.00318 -0.00318 0.66744 D99 -2.92271 -0.00005 0.00000 -0.00179 -0.00179 -2.92450 D100 -0.79801 0.00001 0.00000 -0.00125 -0.00125 -0.79926 D101 1.30516 -0.00007 0.00000 -0.00139 -0.00139 1.30377 D102 1.35817 -0.00002 0.00000 -0.00139 -0.00139 1.35678 D103 -2.80032 0.00004 0.00000 -0.00085 -0.00085 -2.80116 D104 -0.69715 -0.00004 0.00000 -0.00099 -0.00099 -0.69814 D105 -0.78420 -0.00019 0.00000 -0.00285 -0.00285 -0.78705 D106 1.34051 -0.00013 0.00000 -0.00231 -0.00231 1.33819 D107 -2.83952 -0.00021 0.00000 -0.00246 -0.00245 -2.84197 D108 2.21155 -0.00007 0.00000 0.00906 0.00906 2.22062 D109 -1.95407 -0.00009 0.00000 0.00856 0.00856 -1.94551 D110 0.06825 -0.00003 0.00000 0.00976 0.00976 0.07801 D111 2.79779 -0.00014 0.00000 -0.00077 -0.00077 2.79701 D112 0.66140 -0.00009 0.00000 -0.00029 -0.00029 0.66111 D113 -1.42957 -0.00004 0.00000 -0.00059 -0.00059 -1.43016 D114 -1.43653 0.00002 0.00000 0.00055 0.00055 -1.43598 D115 2.71027 0.00007 0.00000 0.00103 0.00103 2.71130 D116 0.61930 0.00012 0.00000 0.00073 0.00073 0.62003 D117 0.71687 -0.00003 0.00000 -0.00018 -0.00018 0.71669 D118 -1.41952 0.00001 0.00000 0.00030 0.00030 -1.41922 D119 2.77270 0.00007 0.00000 -0.00000 -0.00000 2.77270 D120 1.24948 -0.00006 0.00000 0.00218 0.00218 1.25165 D121 -0.92200 -0.00022 0.00000 0.00144 0.00144 -0.92056 D122 -2.92821 -0.00007 0.00000 0.00234 0.00234 -2.92588 D123 1.94178 -0.00009 0.00000 0.00677 0.00677 1.94855 D124 -0.15518 0.00001 0.00000 0.00680 0.00680 -0.14838 D125 -2.27958 0.00004 0.00000 0.00718 0.00718 -2.27241 D126 -2.22807 -0.00015 0.00000 0.00588 0.00588 -2.22219 D127 1.95816 -0.00006 0.00000 0.00591 0.00591 1.96407 D128 -0.16624 -0.00003 0.00000 0.00629 0.00629 -0.15996 D129 -0.18940 -0.00010 0.00000 0.00706 0.00707 -0.18233 D130 -2.28635 0.00000 0.00000 0.00710 0.00710 -2.27926 D131 1.87243 0.00003 0.00000 0.00747 0.00747 1.87990 D132 1.50807 0.00012 0.00000 0.00437 0.00437 1.51244 D133 -0.68763 0.00011 0.00000 0.00440 0.00440 -0.68323 D134 -2.64333 0.00005 0.00000 0.00404 0.00405 -2.63928 D135 0.95068 -0.00007 0.00000 0.00175 0.00175 0.95243 D136 3.06242 0.00005 0.00000 0.00265 0.00265 3.06507 D137 -1.08351 -0.00011 0.00000 0.00254 0.00254 -1.08097 D138 -1.19526 -0.00010 0.00000 0.00231 0.00231 -1.19296 D139 0.91648 0.00002 0.00000 0.00321 0.00321 0.91968 D140 3.05373 -0.00014 0.00000 0.00310 0.00310 3.05683 D141 3.02109 -0.00016 0.00000 0.00223 0.00223 3.02332 D142 -1.15035 -0.00004 0.00000 0.00313 0.00313 -1.14722 D143 0.98690 -0.00021 0.00000 0.00302 0.00302 0.98992 D144 -2.06534 -0.00004 0.00000 -0.00141 -0.00141 -2.06675 D145 -0.01925 0.00002 0.00000 -0.00225 -0.00225 -0.02150 D146 2.12637 -0.00001 0.00000 -0.00171 -0.00171 2.12466 D147 -2.72710 -0.00006 0.00000 0.00534 0.00534 -2.72176 D148 1.44069 0.00024 0.00000 0.00613 0.00613 1.44682 D149 -0.66995 -0.00027 0.00000 0.00548 0.00548 -0.66447 D150 1.43858 -0.00016 0.00000 0.00514 0.00514 1.44372 D151 -0.67681 0.00014 0.00000 0.00592 0.00592 -0.67089 D152 -2.78745 -0.00037 0.00000 0.00527 0.00527 -2.78218 D153 -0.59753 -0.00001 0.00000 0.00539 0.00539 -0.59214 D154 -2.71292 0.00030 0.00000 0.00617 0.00617 -2.70675 D155 1.45962 -0.00021 0.00000 0.00553 0.00553 1.46515 D156 -1.40637 0.00008 0.00000 0.00581 0.00581 -1.40057 D157 0.62616 0.00011 0.00000 0.00503 0.00502 0.63119 D158 2.75899 0.00004 0.00000 0.00571 0.00571 2.76470 D159 -2.95616 -0.00029 0.00000 -0.00425 -0.00425 -2.96040 D160 0.43887 -0.00012 0.00000 -0.00389 -0.00389 0.43498 D161 -0.79222 -0.00031 0.00000 -0.00455 -0.00455 -0.79677 D162 2.60280 -0.00014 0.00000 -0.00419 -0.00419 2.59861 D163 1.24637 -0.00024 0.00000 -0.00421 -0.00421 1.24216 D164 -1.64179 -0.00007 0.00000 -0.00386 -0.00386 -1.64565 D165 1.67964 -0.00007 0.00000 0.00089 0.00090 1.68054 D166 -0.38127 -0.00006 0.00000 0.00098 0.00098 -0.38028 D167 -2.55123 -0.00026 0.00000 0.00039 0.00039 -2.55084 D168 3.09111 0.00011 0.00000 0.00114 0.00114 3.09225 D169 -0.10477 0.00008 0.00000 -0.00266 -0.00266 -0.10743 D170 -1.08746 -0.00002 0.00000 0.00095 0.00095 -1.08651 D171 1.99984 -0.00005 0.00000 -0.00285 -0.00285 1.99700 D172 1.01296 0.00001 0.00000 0.00108 0.00108 1.01404 D173 -2.18292 -0.00002 0.00000 -0.00272 -0.00272 -2.18564 D174 1.75064 -0.00017 0.00000 -0.00707 -0.00708 1.74356 D175 -0.28497 -0.00009 0.00000 -0.00705 -0.00705 -0.29202 D176 -2.48824 -0.00023 0.00000 -0.00728 -0.00728 -2.49552 D177 2.72333 -0.00040 0.00000 0.00414 0.00414 2.72746 D178 0.67264 -0.00032 0.00000 0.00462 0.00462 0.67726 D179 -1.48494 -0.00050 0.00000 0.00387 0.00387 -1.48107 D180 -2.01516 -0.00002 0.00000 -0.00494 -0.00494 -2.02010 D181 0.05491 -0.00037 0.00000 -0.00482 -0.00482 0.05009 D182 2.17317 0.00012 0.00000 -0.00445 -0.00445 2.16871 D183 2.75327 -0.00003 0.00000 -0.00044 -0.00044 2.75283 D184 0.52060 -0.00000 0.00000 0.00011 0.00011 0.52072 D185 -1.68801 0.00003 0.00000 0.00004 0.00004 -1.68797 D186 -1.59671 0.00010 0.00000 0.00136 0.00136 -1.59536 D187 0.63075 0.00004 0.00000 0.00083 0.00083 0.63158 D188 2.84344 0.00009 0.00000 0.00086 0.00086 2.84430 D189 1.26319 -0.00004 0.00000 -0.00142 -0.00142 1.26177 D190 -0.98186 -0.00017 0.00000 -0.00353 -0.00353 -0.98539 D191 -2.83219 0.00018 0.00000 -0.00183 -0.00183 -2.83402 D192 -0.35019 -0.00021 0.00000 -0.00559 -0.00559 -0.35578 D193 -2.63288 0.00041 0.00000 -0.00441 -0.00441 -2.63729 D194 1.79044 -0.00060 0.00000 -0.00438 -0.00438 1.78606 D195 -3.04108 -0.00003 0.00000 0.00288 0.00288 -3.03820 D196 -1.17420 0.00003 0.00000 0.00324 0.00324 -1.17096 D197 1.03872 0.00006 0.00000 0.00303 0.00303 1.04175 D198 1.72168 -0.00029 0.00000 -0.00220 -0.00220 1.71948 D199 -0.56442 -0.00029 0.00000 -0.00329 -0.00329 -0.56771 D200 -2.75522 -0.00047 0.00000 -0.00365 -0.00365 -2.75888 D201 2.74743 -0.00059 0.00000 -0.00758 -0.00758 2.73985 D202 0.47843 -0.00003 0.00000 -0.00659 -0.00659 0.47184 D203 -1.74561 -0.00138 0.00000 -0.00716 -0.00716 -1.75277 D204 -2.62379 0.00000 0.00000 -0.00060 -0.00060 -2.62439 D205 -0.41273 -0.00016 0.00000 -0.00157 -0.00157 -0.41430 D206 1.75318 -0.00021 0.00000 -0.00075 -0.00075 1.75244 D207 -3.07795 0.00027 0.00000 0.00701 0.00701 -3.07094 D208 -0.88361 -0.00015 0.00000 0.00741 0.00741 -0.87620 D209 1.39960 0.00091 0.00000 0.00714 0.00714 1.40673 Item Value Threshold Converged? Maximum Force 0.001979 0.002500 YES RMS Force 0.000264 0.001667 YES Maximum Displacement 0.073590 0.010000 NO RMS Displacement 0.017275 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.070067 -4.176253 -4.135542 2 1 0 -1.781630 -0.728795 1.300298 3 1 0 7.433072 0.553885 3.356163 4 1 0 5.230072 0.896974 2.377304 5 1 0 6.101665 -1.584049 -0.890415 6 1 0 9.141128 -0.246778 1.621907 7 1 0 8.521561 -1.646636 2.472515 8 1 0 -5.728884 1.287614 0.983188 9 1 0 2.823195 0.863226 2.546511 10 1 0 -4.005315 -0.337170 1.370374 11 1 0 3.487613 -1.378041 1.993344 12 1 0 -4.917610 1.890779 -1.631804 13 1 0 1.851436 1.147286 -0.336539 14 1 0 -4.384901 -1.401095 -1.476285 15 1 0 4.118397 -0.722397 -0.717117 16 1 0 -4.316832 3.354528 0.255872 17 1 0 -3.187393 2.140188 0.909552 18 1 0 3.230241 3.292892 1.298624 19 1 0 1.485333 2.985523 1.520649 20 1 0 1.894757 -4.351369 -2.117346 21 1 0 1.848062 -3.283620 -0.744997 22 1 0 10.404961 -2.990259 -0.618831 23 1 0 10.244153 -1.920869 0.720808 24 1 0 -7.248956 0.064755 -0.101864 25 1 0 0.387773 0.676127 1.330437 26 1 0 1.306908 -1.591688 0.732876 27 6 0 -1.701402 -3.737404 -3.210635 28 6 0 -1.625134 -1.392645 0.463156 29 6 0 -0.744174 -2.740652 -0.939532 30 6 0 -2.013410 -2.460867 -1.442112 31 6 0 0.078373 -3.566717 -1.741089 32 6 0 7.174779 0.042366 2.433329 33 6 0 5.955978 0.237672 1.916761 34 6 0 6.439048 -1.148647 0.044369 35 6 0 7.694245 -1.404623 0.476294 36 6 0 8.514391 -2.281619 -0.395160 37 6 0 8.219538 -0.837082 1.784799 38 6 0 -5.441212 0.704085 0.096537 39 6 0 2.311378 0.466769 1.655951 40 6 0 -4.641352 -0.562270 0.508008 41 6 0 3.061869 -0.793564 1.166589 42 6 0 -4.410683 1.455152 -0.766090 43 6 0 2.538006 1.424071 0.475738 44 6 0 -3.797155 -0.850666 -0.736883 45 6 0 4.179375 -0.212379 0.249518 46 6 0 -3.641116 2.535583 -0.005348 47 6 0 2.329655 2.883271 0.834852 48 7 0 -2.555254 -2.926086 -2.570155 49 7 0 -0.447965 -4.070999 -2.877030 50 7 0 -0.529178 -2.069598 0.254938 51 7 0 -2.586373 -1.586577 -0.519867 52 7 0 5.535934 -0.360360 0.720422 53 7 0 1.352214 -3.873212 -1.410841 54 7 0 9.800686 -2.520701 0.041319 55 8 0 -7.026994 -3.264273 1.916611 56 8 0 -5.859419 -1.460825 3.239143 57 8 0 -1.191217 1.583239 -2.315165 58 8 0 1.254821 5.621236 -1.596340 59 8 0 8.092650 -2.805696 -1.426145 60 8 0 -7.743235 -0.780151 1.544345 61 8 0 -0.730989 1.729095 0.276153 62 8 0 0.128003 5.076444 0.720477 63 8 0 -3.472384 0.458798 -1.242009 64 8 0 3.889286 1.186277 0.089779 65 8 0 -6.552994 0.400758 -0.704698 66 8 0 0.962569 0.226987 1.982016 67 8 0 2.218777 -1.588844 0.357544 68 8 0 -5.416494 -1.728629 0.801413 69 8 0 -2.622643 3.117376 -0.834479 70 8 0 2.077931 3.668160 -0.364436 71 8 0 -0.246740 3.647317 -1.443417 72 15 0 -6.627578 -1.715229 1.850904 73 15 0 -1.171811 2.425140 -0.963788 74 15 0 0.770058 4.557754 -0.502473 75 1 0 -7.774405 -3.463850 1.327258 76 1 0 -6.465055 -1.163831 3.939764 77 1 0 -1.940895 0.949299 -2.275843 78 1 0 0.787722 6.464218 -1.472668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0805599 0.0300804 0.0252120 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7628.5956508819 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65150143 A.U. after 10 cycles Convg = 0.4829D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002691462 RMS 0.000316079 Step number 90 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 5.85D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24519 0.00143 0.00218 0.00308 0.00361 Eigenvalues --- 0.00464 0.00600 0.00691 0.00805 0.00925 Eigenvalues --- 0.01079 0.01128 0.01259 0.01310 0.01475 Eigenvalues --- 0.01567 0.01736 0.01891 0.01971 0.02075 Eigenvalues --- 0.02118 0.02230 0.02248 0.02311 0.02337 Eigenvalues --- 0.02399 0.02478 0.02568 0.02597 0.02619 Eigenvalues --- 0.02671 0.02757 0.02905 0.02929 0.03050 Eigenvalues --- 0.03205 0.03288 0.03563 0.03653 0.03749 Eigenvalues --- 0.03801 0.03951 0.04153 0.04318 0.04538 Eigenvalues --- 0.04721 0.04853 0.04950 0.05018 0.05060 Eigenvalues --- 0.05185 0.05316 0.05328 0.05465 0.05483 Eigenvalues --- 0.05671 0.05737 0.05775 0.05831 0.05871 Eigenvalues --- 0.06036 0.06119 0.06211 0.06375 0.06538 Eigenvalues --- 0.06846 0.07113 0.07152 0.07244 0.07682 Eigenvalues --- 0.08125 0.08526 0.08607 0.08783 0.08917 Eigenvalues --- 0.10009 0.10383 0.11125 0.11150 0.11863 Eigenvalues --- 0.11998 0.12090 0.12892 0.13535 0.14211 Eigenvalues --- 0.14363 0.14616 0.14748 0.15110 0.15204 Eigenvalues --- 0.15374 0.15531 0.15737 0.15873 0.15957 Eigenvalues --- 0.15976 0.15998 0.16001 0.16012 0.16020 Eigenvalues --- 0.16066 0.16084 0.16163 0.16550 0.16603 Eigenvalues --- 0.16836 0.17279 0.17528 0.17927 0.18621 Eigenvalues --- 0.19164 0.19476 0.20096 0.20141 0.20486 Eigenvalues --- 0.20694 0.21029 0.21341 0.21588 0.21880 Eigenvalues --- 0.22245 0.22473 0.22746 0.23223 0.23451 Eigenvalues --- 0.23514 0.23675 0.24048 0.24400 0.24901 Eigenvalues --- 0.24968 0.25108 0.25176 0.25255 0.25461 Eigenvalues --- 0.25662 0.25851 0.26362 0.26972 0.27226 Eigenvalues --- 0.27668 0.27972 0.28253 0.29012 0.29602 Eigenvalues --- 0.30238 0.33806 0.33907 0.33985 0.34077 Eigenvalues --- 0.34141 0.34209 0.34248 0.34289 0.34321 Eigenvalues --- 0.34340 0.34385 0.34458 0.34469 0.34505 Eigenvalues --- 0.34652 0.34792 0.36602 0.36688 0.37392 Eigenvalues --- 0.38374 0.38660 0.39693 0.39831 0.40014 Eigenvalues --- 0.40775 0.41512 0.42848 0.43092 0.43765 Eigenvalues --- 0.44207 0.44357 0.45199 0.48187 0.48440 Eigenvalues --- 0.48570 0.48652 0.49293 0.50209 0.50660 Eigenvalues --- 0.50880 0.50995 0.51290 0.51788 0.52733 Eigenvalues --- 0.53067 0.53269 0.53507 0.55082 0.55519 Eigenvalues --- 0.55759 0.56112 0.56860 0.57354 0.57765 Eigenvalues --- 0.60672 0.60922 0.61167 0.61903 0.62341 Eigenvalues --- 0.63738 0.65761 0.69848 0.73946 0.76682 Eigenvalues --- 0.76820 0.77183 0.78619 0.81568 0.87857 Eigenvalues --- 0.94022 0.94212 0.95316 0.98374 0.98760 Eigenvalues --- 0.99493 1.00128 1.00383 1.00917 1.03343 Eigenvalues --- 2.01028 5.39781 19.626441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.245191 Eigenvector: 1 R1 0.00481 R2 0.00100 R3 0.00576 R4 0.00925 R5 0.00163 R6 -0.00721 R7 0.00233 R8 -0.00972 R9 0.01145 R10 -0.00087 R11 -0.00963 R12 0.00070 R13 0.00111 R14 -0.00045 R15 0.00329 R16 -0.00216 R17 -0.00279 R18 0.00348 R19 -0.00124 R20 0.00003 R21 0.00360 R22 0.01132 R23 0.01193 R24 0.00053 R25 0.00887 R26 0.01849 R27 -0.00010 R28 -0.00439 R29 -0.00182 R30 -0.00772 R31 -0.00102 R32 0.01152 R33 0.01547 R34 -0.00430 R35 0.00913 R36 -0.00049 R37 -0.00676 R38 -0.00478 R39 -0.00206 R40 0.01198 R41 0.00229 R42 0.01338 R43 -0.00088 R44 0.00119 R45 0.02074 R46 -0.00334 R47 -0.02417 R48 0.02193 R49 0.00568 R50 0.02088 R51 -0.00794 R52 0.04708 R53 -0.01390 R54 0.03353 R55 -0.00255 R56 -0.02190 R57 0.00831 R58 -0.00315 R59 0.02812 R60 0.01394 R61 -0.00200 R62 -0.01077 R63 0.01518 R64 -0.01327 R65 0.05293 R66 -0.02905 R67 -0.00150 R68 0.00384 R69 0.00847 R70 0.00954 R71 0.00233 R72 -0.00274 R73 0.02671 R74 0.01213 R75 0.00848 R76 -0.00205 R77 0.00595 R78 -0.03969 R79 -0.00649 R80 0.03986 R81 0.02725 R82 -0.07985 A1 0.00198 A2 0.00230 A3 -0.00359 A4 0.01131 A5 -0.01408 A6 0.00380 A7 -0.01075 A8 -0.00937 A9 0.02280 A10 0.01094 A11 0.00536 A12 -0.01640 A13 0.00009 A14 0.01504 A15 -0.01526 A16 -0.00639 A17 0.00007 A18 0.00647 A19 0.00047 A20 -0.00586 A21 0.00585 A22 -0.01435 A23 0.01360 A24 0.00080 A25 -0.00417 A26 0.00723 A27 -0.00295 A28 -0.00442 A29 0.00619 A30 -0.00165 A31 -0.00079 A32 0.01003 A33 -0.00129 A34 -0.00432 A35 0.00387 A36 -0.00701 A37 0.00902 A38 0.01426 A39 -0.00739 A40 -0.00412 A41 -0.02021 A42 0.00935 A43 -0.01449 A44 -0.02043 A45 0.04617 A46 0.01598 A47 -0.00066 A48 -0.03084 A49 -0.01939 A50 -0.01703 A51 -0.00827 A52 0.01646 A53 0.03501 A54 -0.00729 A55 0.00092 A56 0.01356 A57 -0.00308 A58 0.02038 A59 -0.02505 A60 -0.00560 A61 -0.00449 A62 -0.01633 A63 0.00910 A64 -0.00016 A65 -0.00007 A66 0.01333 A67 0.02178 A68 0.01161 A69 0.00125 A70 0.00146 A71 -0.01272 A72 -0.02370 A73 0.01337 A74 0.00152 A75 -0.02624 A76 -0.05152 A77 0.00358 A78 0.05974 A79 0.01939 A80 0.01467 A81 -0.00859 A82 0.00030 A83 -0.02231 A84 -0.00404 A85 -0.00136 A86 0.00316 A87 -0.04279 A88 0.01994 A89 0.01449 A90 0.00322 A91 -0.00133 A92 -0.01966 A93 0.05055 A94 0.04586 A95 -0.01798 A96 -0.05777 A97 -0.00103 A98 0.00582 A99 0.00193 A100 -0.00243 A101 0.01851 A102 -0.01393 A103 -0.01300 A104 -0.01673 A105 0.03158 A106 0.00988 A107 -0.00035 A108 0.01825 A109 0.01657 A110 0.01089 A111 0.01220 A112 -0.00818 A113 -0.01057 A114 0.01356 A115 -0.00694 A116 -0.00005 A117 0.03735 A118 -0.02421 A119 0.02659 A120 -0.07374 A121 0.00108 A122 0.03964 A123 -0.07473 A124 -0.04860 A125 -0.01892 A126 0.00020 A127 0.01949 A128 0.01159 A129 -0.00198 A130 -0.01060 A131 0.00679 A132 -0.02748 A133 -0.02186 A134 0.03546 A135 -0.02569 A136 0.02806 A137 -0.01186 A138 0.04783 A139 0.02681 A140 -0.00458 A141 0.05496 A142 -0.12057 D1 -0.02554 D2 0.03194 D3 0.02681 D4 -0.03049 D5 -0.01674 D6 0.04467 D7 0.04203 D8 0.03385 D9 -0.01825 D10 -0.02643 D11 -0.01564 D12 -0.00107 D13 0.02979 D14 0.04436 D15 0.01807 D16 0.03602 D17 -0.03829 D18 -0.02033 D19 -0.05492 D20 -0.00099 D21 -0.00746 D22 -0.02510 D23 -0.01654 D24 -0.00368 D25 -0.00203 D26 0.01082 D27 0.00213 D28 -0.01501 D29 -0.05000 D30 0.00934 D31 -0.03189 D32 0.02745 D33 -0.00439 D34 0.01230 D35 -0.01393 D36 0.00276 D37 -0.01727 D38 -0.01490 D39 -0.01774 D40 -0.00780 D41 -0.00544 D42 -0.00827 D43 0.01794 D44 0.05625 D45 0.00229 D46 0.04060 D47 -0.02202 D48 -0.03141 D49 0.00304 D50 -0.00635 D51 0.02400 D52 -0.01264 D53 -0.00045 D54 -0.03709 D55 0.01482 D56 0.01851 D57 0.02435 D58 0.02804 D59 0.00284 D60 0.00222 D61 0.00990 D62 -0.00714 D63 -0.00777 D64 -0.00009 D65 -0.03532 D66 0.05441 D67 -0.03906 D68 0.05068 D69 -0.01595 D70 0.00374 D71 -0.01651 D72 0.00228 D73 0.02197 D74 0.00172 D75 0.00220 D76 0.02189 D77 0.00164 D78 0.00053 D79 -0.02425 D80 -0.00784 D81 -0.01399 D82 -0.03877 D83 -0.02235 D84 0.00705 D85 -0.01773 D86 -0.00131 D87 0.04157 D88 0.03209 D89 0.02199 D90 -0.00984 D91 -0.03918 D92 -0.03249 D93 -0.03072 D94 -0.06005 D95 -0.05337 D96 -0.05797 D97 -0.08730 D98 -0.08062 D99 0.05013 D100 0.08154 D101 0.04517 D102 0.06655 D103 0.09795 D104 0.06159 D105 0.07297 D106 0.10437 D107 0.06800 D108 0.19256 D109 0.20665 D110 0.20519 D111 0.03259 D112 0.05829 D113 0.01026 D114 0.01131 D115 0.03702 D116 -0.01102 D117 0.05731 D118 0.08301 D119 0.03498 D120 0.02428 D121 0.03096 D122 -0.00535 D123 0.05182 D124 0.01789 D125 0.03997 D126 0.07202 D127 0.03809 D128 0.06017 D129 0.05095 D130 0.01702 D131 0.03910 D132 -0.04786 D133 -0.02800 D134 -0.03666 D135 -0.09857 D136 -0.08505 D137 -0.05010 D138 -0.08010 D139 -0.06658 D140 -0.03163 D141 -0.08904 D142 -0.07552 D143 -0.04057 D144 0.01265 D145 0.01193 D146 0.01931 D147 -0.11545 D148 -0.13101 D149 -0.10088 D150 -0.15272 D151 -0.16828 D152 -0.13815 D153 -0.12159 D154 -0.13714 D155 -0.10701 D156 -0.02877 D157 -0.00970 D158 -0.02840 D159 0.08926 D160 0.07728 D161 0.07173 D162 0.05975 D163 0.08671 D164 0.07473 D165 0.00988 D166 0.00475 D167 0.03179 D168 -0.08284 D169 -0.04481 D170 -0.04654 D171 -0.00851 D172 -0.07872 D173 -0.04069 D174 -0.02702 D175 -0.03308 D176 -0.01658 D177 0.07203 D178 0.08976 D179 0.05224 D180 0.06917 D181 0.08662 D182 0.09500 D183 -0.01900 D184 -0.01919 D185 -0.02048 D186 0.02915 D187 0.02215 D188 0.01437 D189 -0.01534 D190 -0.04483 D191 -0.06037 D192 0.13348 D193 0.10708 D194 0.21535 D195 -0.12650 D196 -0.14159 D197 -0.13496 D198 -0.07128 D199 -0.08476 D200 -0.09314 D201 -0.17305 D202 -0.19577 D203 -0.15988 D204 -0.08058 D205 -0.10210 D206 -0.05219 D207 0.09032 D208 0.12175 D209 0.05946 Cosine: 0.782 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.42226 -1.42226 Cosine: 0.782 > 0.500 Length: 1.281 GDIIS step was calculated using 2 of the last 90 vectors. Iteration 1 RMS(Cart)= 0.02449941 RMS(Int)= 0.00007577 Iteration 2 RMS(Cart)= 0.00021616 RMS(Int)= 0.00003965 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05621 -0.00008 -0.00008 -0.00011 -0.00019 2.05602 R2 2.04055 -0.00001 -0.00009 -0.00003 -0.00011 2.04044 R3 2.05276 -0.00013 -0.00016 -0.00016 -0.00032 2.05244 R4 2.04730 -0.00012 -0.00000 -0.00020 -0.00021 2.04709 R5 2.05035 -0.00017 -0.00002 -0.00022 -0.00024 2.05011 R6 2.09096 -0.00003 -0.00012 -0.00004 -0.00016 2.09081 R7 2.08689 -0.00001 -0.00026 0.00006 -0.00020 2.08669 R8 2.07819 -0.00010 -0.00019 -0.00025 -0.00043 2.07776 R9 2.08062 -0.00011 -0.00045 -0.00001 -0.00045 2.08016 R10 2.06913 0.00005 -0.00006 0.00015 0.00009 2.06923 R11 2.07560 -0.00007 -0.00003 -0.00012 -0.00015 2.07545 R12 2.06682 -0.00003 -0.00005 -0.00005 -0.00010 2.06671 R13 2.07679 -0.00002 0.00047 -0.00005 0.00042 2.07721 R14 2.06589 0.00002 0.00004 0.00006 0.00010 2.06599 R15 2.06856 0.00003 0.00019 0.00008 0.00027 2.06883 R16 2.06621 -0.00003 -0.00009 -0.00007 -0.00016 2.06605 R17 2.06944 -0.00001 -0.00013 -0.00002 -0.00015 2.06929 R18 2.06485 0.00001 0.00012 0.00002 0.00014 2.06499 R19 2.06461 0.00002 0.00010 0.00007 0.00017 2.06477 R20 1.91053 -0.00012 -0.00016 -0.00011 -0.00027 1.91026 R21 1.92421 -0.00006 -0.00021 -0.00013 -0.00033 1.92388 R22 1.90987 0.00003 0.00099 -0.00014 0.00086 1.91073 R23 1.90681 0.00009 0.00123 -0.00013 0.00110 1.90791 R24 1.85219 -0.00009 0.00004 -0.00009 -0.00005 1.85214 R25 1.84834 -0.00004 -0.00002 0.00002 -0.00000 1.84833 R26 1.86345 0.00029 -0.00034 0.00034 -0.00000 1.86345 R27 2.53358 0.00003 -0.00008 0.00011 0.00003 2.53361 R28 2.53088 -0.00010 -0.00010 -0.00007 -0.00017 2.53071 R29 2.46589 -0.00002 0.00023 -0.00029 -0.00006 2.46583 R30 2.62388 -0.00009 -0.00048 0.00014 -0.00033 2.62355 R31 2.63332 -0.00021 0.00015 -0.00006 0.00009 2.63342 R32 2.67345 0.00006 0.00040 -0.00026 0.00014 2.67359 R33 2.62073 0.00029 0.00055 0.00037 0.00091 2.62164 R34 2.52298 -0.00006 -0.00006 -0.00011 -0.00018 2.52281 R35 2.63426 0.00008 -0.00046 0.00027 -0.00019 2.63407 R36 2.55057 0.00008 -0.00008 0.00007 -0.00001 2.55056 R37 2.55335 0.00003 -0.00009 0.00020 0.00012 2.55347 R38 2.52861 0.00005 -0.00005 0.00006 0.00001 2.52862 R39 2.85689 -0.00010 0.00016 -0.00032 -0.00016 2.85673 R40 2.64919 0.00014 0.00031 0.00022 0.00053 2.64973 R41 2.55470 0.00006 0.00015 0.00002 0.00017 2.55487 R42 2.60073 -0.00024 -0.00006 -0.00015 -0.00021 2.60052 R43 2.80368 -0.00025 -0.00131 -0.00033 -0.00164 2.80203 R44 2.87227 0.00002 0.00028 0.00009 0.00036 2.87263 R45 2.60634 0.00043 0.00387 0.00013 0.00401 2.61034 R46 2.32632 0.00009 -0.00020 0.00004 -0.00016 2.32617 R47 2.93531 -0.00019 -0.00097 -0.00061 -0.00158 2.93373 R48 2.90933 -0.00005 0.00071 0.00054 0.00125 2.91057 R49 2.65239 0.00028 0.00005 0.00056 0.00061 2.65300 R50 2.92215 -0.00016 0.00097 -0.00073 0.00024 2.92239 R51 2.90348 0.00032 -0.00043 0.00031 -0.00011 2.90337 R52 2.66116 -0.00011 -0.00032 0.00021 -0.00011 2.66105 R53 2.89418 0.00019 0.00003 0.00022 0.00025 2.89443 R54 2.70391 0.00039 0.00197 0.00040 0.00237 2.70628 R55 2.94435 0.00009 0.00060 0.00032 0.00092 2.94527 R56 2.67103 -0.00019 -0.00095 0.00031 -0.00064 2.67038 R57 2.88967 -0.00001 -0.00109 -0.00020 -0.00129 2.88839 R58 2.73823 0.00001 -0.00043 0.00013 -0.00031 2.73792 R59 2.86693 -0.00017 0.00010 -0.00010 0.00001 2.86694 R60 2.69342 0.00008 -0.00007 0.00021 0.00014 2.69356 R61 2.70875 -0.00013 0.00044 -0.00020 0.00024 2.70898 R62 2.72234 -0.00027 -0.00058 -0.00076 -0.00134 2.72100 R63 2.72796 -0.00017 0.00023 -0.00005 0.00018 2.72814 R64 2.71615 -0.00040 -0.00041 -0.00093 -0.00134 2.71482 R65 2.71439 0.00074 0.00168 0.00127 0.00295 2.71734 R66 2.74999 0.00063 -0.00095 0.00024 -0.00071 2.74929 R67 3.02556 -0.00010 -0.00053 -0.00007 -0.00060 3.02496 R68 1.83779 -0.00022 -0.00002 -0.00023 -0.00025 1.83754 R69 3.03652 -0.00022 0.00010 -0.00036 -0.00026 3.03627 R70 1.83787 -0.00014 -0.00001 -0.00013 -0.00014 1.83773 R71 3.00900 0.00028 0.00044 0.00028 0.00072 3.00972 R72 1.85679 0.00063 -0.00074 0.00054 -0.00021 1.85658 R73 3.02506 0.00023 0.00123 0.00008 0.00132 3.02637 R74 1.83614 -0.00001 0.00013 0.00001 0.00014 1.83628 R75 2.81121 -0.00013 0.00035 -0.00004 0.00031 2.81152 R76 2.81325 -0.00078 -0.00076 -0.00024 -0.00101 2.81224 R77 2.78815 -0.00006 0.00013 -0.00008 0.00006 2.78821 R78 3.02848 -0.00043 -0.00118 -0.00055 -0.00173 3.02675 R79 3.04757 0.00010 -0.00009 -0.00004 -0.00013 3.04745 R80 3.00042 0.00144 0.00140 0.00119 0.00259 3.00301 R81 3.03507 -0.00024 0.00343 -0.00047 0.00297 3.03803 R82 3.13270 -0.00085 -0.00336 -0.00109 -0.00445 3.12825 A1 2.02012 0.00002 0.00019 -0.00001 0.00018 2.02030 A2 2.01349 0.00001 0.00008 0.00004 0.00013 2.01361 A3 2.24949 -0.00004 -0.00028 -0.00002 -0.00030 2.24919 A4 2.17046 0.00010 0.00022 0.00037 0.00058 2.17104 A5 2.13460 0.00013 -0.00025 -0.00022 -0.00047 2.13413 A6 1.97797 -0.00024 -0.00000 -0.00013 -0.00013 1.97784 A7 2.02914 0.00006 -0.00065 0.00033 -0.00032 2.02882 A8 1.93338 -0.00023 -0.00033 -0.00015 -0.00048 1.93289 A9 2.31910 0.00017 0.00104 -0.00005 0.00099 2.32009 A10 2.21983 -0.00000 0.00051 -0.00015 0.00035 2.22019 A11 1.83557 0.00009 0.00015 -0.00002 0.00013 1.83570 A12 2.22776 -0.00009 -0.00066 0.00018 -0.00048 2.22728 A13 2.05813 -0.00007 0.00014 -0.00017 -0.00003 2.05811 A14 2.14374 0.00016 0.00018 0.00012 0.00031 2.14405 A15 2.08128 -0.00009 -0.00033 0.00005 -0.00028 2.08100 A16 2.06669 -0.00009 -0.00021 -0.00036 -0.00057 2.06612 A17 2.06467 0.00001 0.00009 0.00017 0.00026 2.06494 A18 2.15168 0.00007 0.00015 0.00020 0.00034 2.15203 A19 2.13533 0.00010 0.00023 0.00025 0.00048 2.13582 A20 2.00602 -0.00002 -0.00003 -0.00025 -0.00028 2.00574 A21 2.14135 -0.00008 -0.00016 0.00002 -0.00014 2.14121 A22 2.08058 0.00004 0.00035 -0.00007 0.00029 2.08087 A23 2.03647 -0.00004 -0.00022 -0.00001 -0.00023 2.03623 A24 2.16613 0.00000 -0.00013 0.00008 -0.00005 2.16608 A25 2.02363 0.00005 0.00053 -0.00001 0.00053 2.02416 A26 2.12379 0.00005 0.00009 0.00015 0.00023 2.12402 A27 2.13571 -0.00009 -0.00061 -0.00014 -0.00075 2.13496 A28 2.01765 -0.00003 0.00007 -0.00014 -0.00006 2.01759 A29 2.15818 0.00009 0.00044 0.00034 0.00078 2.15897 A30 2.10686 -0.00007 -0.00058 -0.00021 -0.00079 2.10606 A31 1.82862 0.00001 -0.00001 0.00025 0.00024 1.82886 A32 1.90540 0.00009 0.00078 0.00062 0.00141 1.90681 A33 1.93940 -0.00005 -0.00006 -0.00037 -0.00042 1.93898 A34 1.92655 -0.00000 -0.00039 -0.00020 -0.00058 1.92597 A35 1.93575 0.00002 -0.00031 -0.00013 -0.00044 1.93531 A36 1.92590 -0.00007 -0.00001 -0.00015 -0.00016 1.92573 A37 1.93234 0.00015 0.00101 0.00058 0.00159 1.93392 A38 1.94764 -0.00007 0.00068 0.00004 0.00072 1.94836 A39 1.94734 0.00000 0.00015 -0.00047 -0.00033 1.94702 A40 1.77365 0.00007 -0.00040 0.00006 -0.00034 1.77331 A41 1.96375 -0.00014 -0.00064 -0.00019 -0.00082 1.96293 A42 1.89208 -0.00001 -0.00087 0.00003 -0.00084 1.89124 A43 1.90059 0.00000 -0.00068 0.00004 -0.00065 1.89994 A44 1.90540 -0.00002 -0.00010 -0.00056 -0.00066 1.90474 A45 1.89576 -0.00017 -0.00109 -0.00014 -0.00123 1.89453 A46 1.76516 -0.00011 0.00050 -0.00060 -0.00011 1.76505 A47 1.98161 0.00011 0.00142 0.00059 0.00202 1.98363 A48 2.01001 0.00020 -0.00001 0.00060 0.00060 2.01060 A49 1.91788 0.00022 0.00164 0.00061 0.00225 1.92013 A50 1.93768 0.00010 0.00075 -0.00044 0.00031 1.93799 A51 1.89734 -0.00009 -0.00094 -0.00027 -0.00121 1.89613 A52 1.79470 -0.00014 -0.00067 0.00044 -0.00023 1.79447 A53 2.02631 0.00000 -0.00050 0.00022 -0.00028 2.02603 A54 1.88787 -0.00008 -0.00021 -0.00059 -0.00080 1.88707 A55 1.96452 -0.00003 -0.00066 0.00057 -0.00009 1.96443 A56 1.94284 -0.00010 -0.00044 0.00005 -0.00039 1.94246 A57 1.94190 0.00006 -0.00039 0.00042 0.00003 1.94194 A58 1.80323 0.00009 -0.00042 -0.00002 -0.00045 1.80278 A59 1.92862 -0.00005 0.00148 -0.00042 0.00106 1.92968 A60 1.87631 0.00003 0.00050 -0.00071 -0.00020 1.87611 A61 1.90453 0.00028 -0.00070 0.00008 -0.00062 1.90390 A62 1.92370 -0.00018 -0.00028 0.00047 0.00019 1.92389 A63 1.89023 -0.00032 0.00009 -0.00015 -0.00006 1.89017 A64 1.98538 -0.00039 0.00047 -0.00078 -0.00031 1.98508 A65 1.85670 -0.00009 -0.00082 0.00017 -0.00064 1.85606 A66 1.90006 0.00070 0.00122 0.00021 0.00144 1.90150 A67 1.89513 0.00017 -0.00063 0.00004 -0.00059 1.89454 A68 1.90858 0.00008 0.00024 0.00054 0.00079 1.90937 A69 1.92850 0.00000 0.00011 0.00002 0.00013 1.92863 A70 1.97925 -0.00015 0.00137 0.00004 0.00141 1.98066 A71 1.81718 -0.00013 -0.00079 -0.00077 -0.00157 1.81561 A72 1.93346 0.00003 -0.00036 0.00007 -0.00028 1.93318 A73 1.92648 -0.00010 -0.00024 0.00019 -0.00005 1.92643 A74 1.87343 -0.00025 -0.00075 0.00036 -0.00039 1.87304 A75 1.91953 0.00013 0.00031 0.00097 0.00128 1.92081 A76 2.02552 0.00037 0.00069 -0.00123 -0.00054 2.02498 A77 1.81122 -0.00001 0.00002 -0.00010 -0.00008 1.81114 A78 1.90638 -0.00013 0.00002 -0.00011 -0.00008 1.90630 A79 1.88180 -0.00011 -0.00044 -0.00090 -0.00134 1.88046 A80 1.86779 -0.00006 -0.00004 -0.00031 -0.00035 1.86744 A81 1.92198 0.00017 0.00051 0.00132 0.00183 1.92381 A82 2.03059 0.00011 0.00051 0.00026 0.00078 2.03136 A83 1.85838 -0.00004 0.00040 -0.00053 -0.00015 1.85823 A84 1.90251 -0.00006 -0.00091 0.00027 -0.00063 1.90188 A85 1.90380 -0.00003 0.00013 -0.00021 -0.00008 1.90372 A86 1.91457 -0.00051 0.00027 0.00013 0.00041 1.91498 A87 1.84702 0.00013 -0.00089 -0.00083 -0.00172 1.84531 A88 1.94877 0.00056 0.00142 0.00043 0.00184 1.95061 A89 1.91210 -0.00040 -0.00070 -0.00023 -0.00093 1.91117 A90 1.93462 0.00021 -0.00034 0.00063 0.00028 1.93491 A91 1.91287 0.00016 -0.00015 -0.00037 -0.00052 1.91235 A92 1.92607 -0.00062 -0.00115 -0.00093 -0.00207 1.92400 A93 1.86519 -0.00087 0.00025 -0.00088 -0.00063 1.86457 A94 1.92275 -0.00025 -0.00028 0.00039 0.00011 1.92286 A95 1.91044 -0.00036 0.00038 0.00043 0.00081 1.91125 A96 1.92564 0.00192 0.00096 0.00132 0.00228 1.92792 A97 1.93480 0.00004 -0.00001 0.00003 0.00003 1.93483 A98 2.07321 0.00002 0.00029 0.00007 0.00035 2.07357 A99 1.83201 0.00023 -0.00008 0.00022 0.00014 1.83216 A100 1.84569 0.00014 0.00027 0.00007 0.00033 1.84602 A101 2.23985 0.00043 -0.00020 -0.00130 -0.00151 2.23834 A102 2.17611 -0.00059 -0.00017 -0.00018 -0.00036 2.17575 A103 2.05661 0.00003 0.00029 -0.00015 0.00013 2.05673 A104 2.11322 -0.00008 -0.00008 -0.00054 -0.00063 2.11259 A105 2.11196 0.00006 -0.00046 0.00052 0.00004 2.11200 A106 2.05951 -0.00001 -0.00023 -0.00032 -0.00055 2.05896 A107 2.02907 -0.00001 0.00008 -0.00008 -0.00000 2.02907 A108 2.08010 -0.00007 -0.00057 -0.00021 -0.00078 2.07933 A109 2.04123 0.00001 -0.00451 -0.00093 -0.00595 2.03528 A110 2.01689 -0.00008 -0.00524 -0.00114 -0.00682 2.01007 A111 2.11758 -0.00001 -0.00666 -0.00034 -0.00743 2.11016 A112 1.94486 0.00003 0.00006 -0.00001 0.00006 1.94492 A113 1.95307 0.00003 -0.00055 0.00013 -0.00043 1.95265 A114 1.89280 0.00006 0.00125 -0.00011 0.00114 1.89393 A115 1.92178 -0.00006 -0.00069 -0.00028 -0.00097 1.92081 A116 1.94322 0.00002 0.00021 0.00001 0.00022 1.94344 A117 1.90033 0.00012 -0.00162 0.00049 -0.00116 1.89917 A118 1.86025 -0.00014 -0.00020 -0.00096 -0.00116 1.85909 A119 1.90756 0.00002 0.00030 0.00030 0.00059 1.90815 A120 1.91276 -0.00004 0.00100 0.00009 0.00109 1.91385 A121 2.13751 0.00003 -0.00113 -0.00033 -0.00146 2.13604 A122 2.10633 -0.00008 -0.00095 0.00025 -0.00071 2.10563 A123 2.11335 0.00070 -0.00178 -0.00097 -0.00275 2.11060 A124 2.21642 0.00269 -0.00294 -0.00051 -0.00345 2.21297 A125 1.81006 0.00004 0.00024 0.00016 0.00041 1.81046 A126 2.01475 -0.00005 -0.00046 -0.00019 -0.00065 2.01410 A127 1.77962 -0.00002 0.00047 0.00011 0.00057 1.78020 A128 2.02310 -0.00000 -0.00051 0.00022 -0.00029 2.02280 A129 1.77811 -0.00000 0.00044 0.00002 0.00045 1.77856 A130 2.02311 0.00004 0.00003 -0.00027 -0.00025 2.02286 A131 2.05249 -0.00015 -0.00053 -0.00071 -0.00124 2.05124 A132 1.85880 0.00063 0.00109 0.00099 0.00207 1.86087 A133 1.72735 -0.00010 -0.00156 -0.00048 -0.00204 1.72532 A134 1.98264 -0.00019 0.00176 -0.00032 0.00145 1.98408 A135 2.01969 0.00037 0.00070 -0.00014 0.00056 2.02024 A136 1.78797 -0.00058 -0.00199 0.00091 -0.00108 1.78689 A137 2.05401 0.00006 -0.00038 -0.00006 -0.00045 2.05356 A138 1.75400 -0.00068 -0.00034 -0.00086 -0.00120 1.75280 A139 1.73427 -0.00113 0.00069 0.00056 0.00125 1.73551 A140 2.07529 -0.00026 -0.00084 0.00032 -0.00052 2.07477 A141 1.97864 0.00011 0.00114 0.00026 0.00140 1.98004 A142 1.82025 0.00187 -0.00013 -0.00027 -0.00040 1.81985 D1 3.12418 0.00001 -0.00001 -0.00002 -0.00003 3.12415 D2 -0.03293 -0.00002 -0.00026 0.00075 0.00050 -0.03243 D3 -3.13999 -0.00003 -0.00060 0.00009 -0.00051 -3.14050 D4 0.01707 0.00000 -0.00036 -0.00067 -0.00104 0.01603 D5 -3.10529 0.00005 0.00141 -0.00037 0.00104 -3.10425 D6 0.01771 -0.00003 -0.00070 0.00069 -0.00000 0.01771 D7 3.10669 -0.00006 -0.00099 0.00020 -0.00079 3.10590 D8 0.18129 0.00017 -0.00052 0.00720 0.00668 0.18797 D9 -0.01675 0.00003 0.00106 -0.00085 0.00022 -0.01653 D10 -2.94214 0.00025 0.00153 0.00615 0.00768 -2.93446 D11 0.04733 -0.00001 -0.00053 -0.00144 -0.00198 0.04535 D12 -3.08698 -0.00006 -0.00048 -0.00241 -0.00290 -3.08988 D13 3.13650 0.00003 0.00052 0.00075 0.00127 3.13777 D14 0.00219 -0.00002 0.00057 -0.00022 0.00035 0.00254 D15 -0.06098 -0.00001 -0.00015 0.00144 0.00129 -0.05969 D16 3.08888 -0.00003 -0.00013 0.00162 0.00149 3.09037 D17 -3.13567 -0.00005 -0.00143 -0.00136 -0.00279 -3.13846 D18 0.01419 -0.00007 -0.00141 -0.00117 -0.00259 0.01161 D19 -0.01203 0.00003 0.00006 -0.00028 -0.00022 -0.01225 D20 3.06540 0.00007 0.00127 0.00242 0.00369 3.06909 D21 -0.00201 0.00003 0.00070 0.00039 0.00109 -0.00092 D22 3.13071 0.00009 0.00065 0.00157 0.00221 3.13292 D23 0.00798 -0.00000 -0.00093 0.00060 -0.00033 0.00765 D24 2.94349 -0.00006 -0.00139 -0.00624 -0.00764 2.93586 D25 -3.12629 -0.00005 -0.00089 -0.00037 -0.00126 -3.12755 D26 -0.19078 -0.00011 -0.00134 -0.00722 -0.00857 -0.19934 D27 0.03351 0.00001 0.00056 -0.00053 0.00003 0.03354 D28 -3.11605 0.00003 0.00055 -0.00071 -0.00016 -3.11621 D29 -2.98404 0.00017 0.00249 0.00262 0.00511 -2.97894 D30 -0.34762 -0.00002 0.00097 0.00128 0.00225 -0.34536 D31 0.16592 0.00015 0.00250 0.00281 0.00531 0.17123 D32 2.80235 -0.00004 0.00099 0.00147 0.00246 2.80481 D33 0.01759 -0.00002 -0.00113 -0.00024 -0.00137 0.01622 D34 3.12392 -0.00001 0.00046 0.00068 0.00114 3.12506 D35 -3.10569 -0.00005 -0.00246 -0.00140 -0.00386 -3.10955 D36 0.00064 -0.00004 -0.00088 -0.00048 -0.00135 -0.00072 D37 -0.95575 -0.00008 -0.00407 -0.00367 -0.00774 -0.96349 D38 1.04537 -0.00001 -0.00385 -0.00313 -0.00697 1.03840 D39 -3.09198 -0.00004 -0.00451 -0.00353 -0.00804 -3.10001 D40 2.16756 -0.00005 -0.00274 -0.00252 -0.00526 2.16230 D41 -2.11451 0.00002 -0.00252 -0.00197 -0.00449 -2.11900 D42 0.03133 -0.00001 -0.00318 -0.00237 -0.00555 0.02577 D43 3.07757 0.00007 0.00597 0.00392 0.00989 3.08746 D44 -0.12033 0.00005 0.00071 0.00063 0.00134 -0.11898 D45 -0.03117 0.00006 0.00449 0.00305 0.00754 -0.02363 D46 3.05412 0.00004 -0.00077 -0.00024 -0.00101 3.05311 D47 0.00046 -0.00001 -0.00030 -0.00102 -0.00132 -0.00086 D48 -3.12925 0.00000 -0.00137 -0.00062 -0.00199 -3.13124 D49 3.13949 -0.00004 0.00034 -0.00103 -0.00069 3.13880 D50 0.00977 -0.00003 -0.00072 -0.00063 -0.00135 0.00842 D51 -3.11828 -0.00005 -0.00304 -0.00250 -0.00554 -3.12382 D52 0.07957 -0.00003 0.00220 0.00082 0.00303 0.08260 D53 0.02582 -0.00002 -0.00368 -0.00249 -0.00617 0.01966 D54 -3.05951 -0.00000 0.00157 0.00083 0.00240 -3.05711 D55 3.12415 0.00010 0.00784 0.00468 0.01252 3.13667 D56 -0.05103 0.00013 0.00536 0.00466 0.01002 -0.04101 D57 -0.02940 0.00009 0.00892 0.00428 0.01319 -0.01621 D58 3.07860 0.00012 0.00643 0.00426 0.01069 3.08929 D59 -2.15231 -0.00000 0.00300 0.00245 0.00545 -2.14685 D60 2.10427 0.00000 0.00323 0.00246 0.00569 2.10996 D61 -0.03618 0.00004 0.00394 0.00290 0.00684 -0.02934 D62 1.00193 0.00001 0.00186 0.00288 0.00474 1.00667 D63 -1.02468 0.00001 0.00209 0.00288 0.00497 -1.01970 D64 3.11805 0.00005 0.00280 0.00333 0.00613 3.12418 D65 -2.97558 0.00000 0.01135 0.00035 0.01159 -2.96400 D66 -0.33038 -0.00018 -0.02626 -0.00511 -0.03125 -0.36163 D67 0.19853 -0.00002 0.01373 0.00036 0.01398 0.21251 D68 2.84373 -0.00020 -0.02388 -0.00510 -0.02886 2.81487 D69 -0.62667 -0.00003 -0.00255 0.00105 -0.00149 -0.62816 D70 -2.69084 -0.00017 -0.00380 0.00105 -0.00275 -2.69358 D71 1.53494 0.00002 -0.00283 0.00137 -0.00146 1.53348 D72 1.44413 -0.00002 -0.00153 0.00138 -0.00014 1.44399 D73 -0.62003 -0.00015 -0.00278 0.00138 -0.00140 -0.62143 D74 -2.67744 0.00004 -0.00181 0.00170 -0.00012 -2.67755 D75 -2.81904 -0.00005 -0.00304 0.00137 -0.00167 -2.82071 D76 1.39998 -0.00018 -0.00430 0.00137 -0.00293 1.39705 D77 -0.65743 0.00001 -0.00333 0.00169 -0.00164 -0.65907 D78 -1.78302 0.00000 0.00428 -0.00163 0.00264 -1.78037 D79 0.37283 -0.00029 0.00371 -0.00151 0.00220 0.37504 D80 2.46445 0.00028 0.00496 -0.00159 0.00337 2.46783 D81 2.44034 -0.00017 0.00302 -0.00235 0.00067 2.44101 D82 -1.68700 -0.00047 0.00246 -0.00223 0.00023 -1.68677 D83 0.40463 0.00011 0.00370 -0.00231 0.00140 0.40602 D84 0.36835 -0.00004 0.00430 -0.00218 0.00212 0.37047 D85 2.52420 -0.00034 0.00374 -0.00206 0.00168 2.52588 D86 -1.66736 0.00024 0.00499 -0.00214 0.00285 -1.66451 D87 -0.82514 -0.00007 0.00137 0.00043 0.00180 -0.82334 D88 1.35906 0.00002 0.00233 0.00068 0.00302 1.36208 D89 -2.97668 0.00002 0.00102 0.00067 0.00169 -2.97499 D90 0.59891 0.00002 -0.00559 0.00383 -0.00175 0.59715 D91 -1.49879 0.00011 -0.00445 0.00349 -0.00097 -1.49975 D92 2.78180 0.00005 -0.00545 0.00449 -0.00096 2.78084 D93 2.60441 -0.00005 -0.00572 0.00294 -0.00279 2.60162 D94 0.50671 0.00003 -0.00459 0.00259 -0.00200 0.50471 D95 -1.49589 -0.00003 -0.00559 0.00360 -0.00199 -1.49788 D96 -1.51545 0.00017 -0.00465 0.00359 -0.00106 -1.51651 D97 2.67004 0.00025 -0.00351 0.00324 -0.00027 2.66977 D98 0.66744 0.00019 -0.00452 0.00425 -0.00027 0.66717 D99 -2.92450 -0.00007 -0.00254 -0.00254 -0.00508 -2.92958 D100 -0.79926 0.00005 -0.00178 -0.00179 -0.00356 -0.80282 D101 1.30377 -0.00008 -0.00198 -0.00219 -0.00416 1.29961 D102 1.35678 -0.00001 -0.00197 -0.00208 -0.00406 1.35272 D103 -2.80116 0.00011 -0.00121 -0.00133 -0.00254 -2.80370 D104 -0.69814 -0.00002 -0.00141 -0.00173 -0.00314 -0.70128 D105 -0.78705 -0.00017 -0.00406 -0.00273 -0.00679 -0.79384 D106 1.33819 -0.00005 -0.00329 -0.00198 -0.00527 1.33292 D107 -2.84197 -0.00018 -0.00349 -0.00238 -0.00586 -2.84783 D108 2.22062 -0.00007 0.01289 -0.00007 0.01282 2.23344 D109 -1.94551 -0.00012 0.01218 0.00027 0.01245 -1.93306 D110 0.07801 -0.00005 0.01388 0.00034 0.01422 0.09223 D111 2.79701 -0.00013 -0.00110 -0.00174 -0.00283 2.79418 D112 0.66111 0.00001 -0.00041 -0.00146 -0.00187 0.65923 D113 -1.43016 -0.00003 -0.00085 -0.00056 -0.00141 -1.43157 D114 -1.43598 0.00009 0.00078 -0.00098 -0.00020 -1.43617 D115 2.71130 0.00023 0.00147 -0.00070 0.00077 2.71207 D116 0.62003 0.00019 0.00104 0.00019 0.00123 0.62126 D117 0.71669 -0.00002 -0.00026 -0.00078 -0.00104 0.71565 D118 -1.41922 0.00012 0.00043 -0.00050 -0.00007 -1.41930 D119 2.77270 0.00008 -0.00000 0.00040 0.00039 2.77309 D120 1.25165 -0.00009 0.00310 -0.00241 0.00069 1.25234 D121 -0.92056 -0.00031 0.00205 -0.00317 -0.00112 -0.92169 D122 -2.92588 -0.00008 0.00333 -0.00344 -0.00011 -2.92599 D123 1.94855 -0.00008 0.00963 -0.00390 0.00573 1.95428 D124 -0.14838 -0.00000 0.00967 -0.00298 0.00669 -0.14169 D125 -2.27241 0.00004 0.01021 -0.00309 0.00712 -2.26529 D126 -2.22219 -0.00012 0.00836 -0.00320 0.00516 -2.21703 D127 1.96407 -0.00004 0.00840 -0.00229 0.00612 1.97019 D128 -0.15996 0.00000 0.00894 -0.00240 0.00654 -0.15341 D129 -0.18233 -0.00012 0.01005 -0.00399 0.00606 -0.17627 D130 -2.27926 -0.00004 0.01009 -0.00307 0.00702 -2.27224 D131 1.87990 0.00000 0.01063 -0.00318 0.00745 1.88735 D132 1.51244 0.00006 0.00621 -0.00053 0.00568 1.51812 D133 -0.68323 0.00009 0.00626 -0.00127 0.00498 -0.67825 D134 -2.63928 -0.00001 0.00575 -0.00067 0.00509 -2.63419 D135 0.95243 -0.00013 0.00249 -0.00129 0.00120 0.95363 D136 3.06507 -0.00014 0.00377 -0.00118 0.00258 3.06765 D137 -1.08097 -0.00011 0.00361 -0.00073 0.00288 -1.07809 D138 -1.19296 -0.00008 0.00328 -0.00119 0.00209 -1.19087 D139 0.91968 -0.00009 0.00456 -0.00109 0.00347 0.92316 D140 3.05683 -0.00006 0.00441 -0.00063 0.00378 3.06060 D141 3.02332 -0.00020 0.00318 -0.00107 0.00211 3.02543 D142 -1.14722 -0.00022 0.00446 -0.00097 0.00349 -1.14373 D143 0.98992 -0.00018 0.00430 -0.00051 0.00379 0.99371 D144 -2.06675 -0.00005 -0.00201 0.00244 0.00044 -2.06631 D145 -0.02150 0.00007 -0.00321 0.00255 -0.00066 -0.02216 D146 2.12466 -0.00005 -0.00243 0.00184 -0.00059 2.12407 D147 -2.72176 -0.00009 0.00759 -0.00253 0.00507 -2.71669 D148 1.44682 0.00027 0.00871 -0.00172 0.00699 1.45381 D149 -0.66447 -0.00036 0.00779 -0.00337 0.00442 -0.66005 D150 1.44372 -0.00026 0.00730 -0.00300 0.00430 1.44802 D151 -0.67089 0.00010 0.00842 -0.00219 0.00623 -0.66466 D152 -2.78218 -0.00054 0.00750 -0.00384 0.00365 -2.77853 D153 -0.59214 -0.00001 0.00766 -0.00209 0.00558 -0.58656 D154 -2.70675 0.00035 0.00878 -0.00128 0.00750 -2.69924 D155 1.46515 -0.00029 0.00786 -0.00294 0.00493 1.47008 D156 -1.40057 -0.00000 0.00826 0.00086 0.00911 -1.39145 D157 0.63119 0.00012 0.00715 0.00050 0.00764 0.63882 D158 2.76470 -0.00013 0.00811 0.00011 0.00822 2.77292 D159 -2.96040 -0.00031 -0.00604 -0.01100 -0.01704 -2.97744 D160 0.43498 -0.00016 -0.00553 -0.00278 -0.00832 0.42666 D161 -0.79677 -0.00038 -0.00647 -0.01133 -0.01779 -0.81456 D162 2.59861 -0.00023 -0.00596 -0.00310 -0.00907 2.58954 D163 1.24216 -0.00024 -0.00599 -0.01232 -0.01830 1.22386 D164 -1.64565 -0.00010 -0.00548 -0.00409 -0.00958 -1.65523 D165 1.68054 -0.00022 0.00127 -0.00092 0.00035 1.68089 D166 -0.38028 -0.00016 0.00140 -0.00155 -0.00015 -0.38043 D167 -2.55084 -0.00052 0.00056 0.00002 0.00058 -2.55026 D168 3.09225 0.00011 0.00162 -0.00181 -0.00020 3.09205 D169 -0.10743 0.00009 -0.00379 -0.00523 -0.00902 -0.11645 D170 -1.08651 -0.00000 0.00136 -0.00305 -0.00168 -1.08819 D171 1.99700 -0.00002 -0.00405 -0.00646 -0.01050 1.98649 D172 1.01404 -0.00002 0.00153 -0.00336 -0.00184 1.01220 D173 -2.18564 -0.00004 -0.00387 -0.00677 -0.01065 -2.19629 D174 1.74356 -0.00019 -0.01006 0.00041 -0.00965 1.73391 D175 -0.29202 -0.00013 -0.01003 0.00109 -0.00893 -0.30095 D176 -2.49552 -0.00020 -0.01035 0.00096 -0.00940 -2.50492 D177 2.72746 -0.00086 0.00588 0.00043 0.00631 2.73378 D178 0.67726 -0.00069 0.00657 0.00125 0.00782 0.68507 D179 -1.48107 -0.00128 0.00550 0.00043 0.00594 -1.47514 D180 -2.02010 0.00013 -0.00703 -0.00278 -0.00980 -2.02990 D181 0.05009 -0.00036 -0.00685 -0.00349 -0.01034 0.03975 D182 2.16871 0.00033 -0.00634 -0.00187 -0.00821 2.16051 D183 2.75283 -0.00001 -0.00062 -0.00217 -0.00279 2.75004 D184 0.52072 -0.00000 0.00016 -0.00246 -0.00229 0.51842 D185 -1.68797 -0.00000 0.00006 -0.00207 -0.00201 -1.68998 D186 -1.59536 0.00008 0.00193 0.00174 0.00367 -1.59168 D187 0.63158 0.00005 0.00118 0.00177 0.00295 0.63453 D188 2.84430 0.00009 0.00123 0.00158 0.00280 2.84710 D189 1.26177 -0.00007 -0.00202 0.00002 -0.00200 1.25977 D190 -0.98539 -0.00026 -0.00502 0.00013 -0.00489 -0.99028 D191 -2.83402 0.00024 -0.00261 -0.00092 -0.00352 -2.83754 D192 -0.35578 -0.00021 -0.00795 -0.00297 -0.01092 -0.36670 D193 -2.63729 0.00067 -0.00627 -0.00262 -0.00889 -2.64618 D194 1.78606 -0.00085 -0.00623 -0.00227 -0.00850 1.77756 D195 -3.03820 -0.00004 0.00409 -0.00486 -0.00077 -3.03898 D196 -1.17096 -0.00000 0.00461 -0.00465 -0.00005 -1.17101 D197 1.04175 0.00002 0.00430 -0.00453 -0.00023 1.04152 D198 1.71948 -0.00040 -0.00312 -0.00521 -0.00833 1.71115 D199 -0.56771 -0.00058 -0.00468 -0.00485 -0.00953 -0.57724 D200 -2.75888 -0.00053 -0.00520 -0.00511 -0.01031 -2.76919 D201 2.73985 -0.00079 -0.01078 0.00362 -0.00715 2.73270 D202 0.47184 -0.00010 -0.00937 0.00423 -0.00513 0.46671 D203 -1.75277 -0.00173 -0.01018 0.00388 -0.00629 -1.75906 D204 -2.62439 -0.00031 -0.00085 -0.00146 -0.00231 -2.62669 D205 -0.41430 -0.00036 -0.00224 -0.00276 -0.00500 -0.41930 D206 1.75244 -0.00080 -0.00106 -0.00258 -0.00364 1.74879 D207 -3.07094 0.00016 0.00996 0.00294 0.01290 -3.05804 D208 -0.87620 -0.00044 0.01053 0.00336 0.01390 -0.86230 D209 1.40673 0.00079 0.01015 0.00374 0.01389 1.42062 Item Value Threshold Converged? Maximum Force 0.002691 0.002500 NO RMS Force 0.000316 0.001667 YES Maximum Displacement 0.099387 0.010000 NO RMS Displacement 0.024442 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.059437 -4.232906 -4.080399 2 1 0 -1.782850 -0.702174 1.302154 3 1 0 7.468509 0.564319 3.325814 4 1 0 5.258420 0.913769 2.365948 5 1 0 6.084719 -1.592304 -0.894386 6 1 0 9.156528 -0.251683 1.573648 7 1 0 8.541401 -1.641288 2.444083 8 1 0 -5.744743 1.286352 0.955875 9 1 0 2.843472 0.892286 2.551613 10 1 0 -4.020399 -0.336312 1.367558 11 1 0 3.503081 -1.351287 2.007123 12 1 0 -4.905057 1.881425 -1.651359 13 1 0 1.859303 1.159884 -0.328448 14 1 0 -4.372552 -1.410044 -1.478940 15 1 0 4.111489 -0.709142 -0.713020 16 1 0 -4.325714 3.350857 0.238929 17 1 0 -3.198094 2.141907 0.905114 18 1 0 3.245277 3.316568 1.283842 19 1 0 1.502494 3.011051 1.522916 20 1 0 1.906791 -4.363610 -2.062055 21 1 0 1.855992 -3.278917 -0.703921 22 1 0 10.375240 -3.036280 -0.644674 23 1 0 10.238866 -1.948916 0.680212 24 1 0 -7.249300 0.057817 -0.140906 25 1 0 0.400034 0.695303 1.346654 26 1 0 1.312948 -1.569451 0.758722 27 6 0 -1.691852 -3.778647 -3.162648 28 6 0 -1.623189 -1.378118 0.475431 29 6 0 -0.736281 -2.742858 -0.907933 30 6 0 -2.006712 -2.475367 -1.414307 31 6 0 0.087790 -3.580267 -1.696170 32 6 0 7.200381 0.051599 2.406660 33 6 0 5.977961 0.251212 1.900370 34 6 0 6.434415 -1.151327 0.033084 35 6 0 7.691502 -1.413594 0.455930 36 6 0 8.496035 -2.306015 -0.412935 37 6 0 8.234587 -0.836441 1.753140 38 6 0 -5.445126 0.699797 0.075484 39 6 0 2.325593 0.492122 1.666528 40 6 0 -4.648100 -0.563178 0.499503 41 6 0 3.071749 -0.771942 1.179761 42 6 0 -4.406046 1.449314 -0.779375 43 6 0 2.547820 1.442926 0.480316 44 6 0 -3.792204 -0.855654 -0.736580 45 6 0 4.183758 -0.196512 0.251615 46 6 0 -3.646206 2.532692 -0.014426 47 6 0 2.340609 2.904568 0.830047 48 7 0 -2.547584 -2.959513 -2.534717 49 7 0 -0.437806 -4.104014 -2.823609 50 7 0 -0.524475 -2.053547 0.277237 51 7 0 -2.583098 -1.590097 -0.504913 52 7 0 5.544311 -0.349015 0.709669 53 7 0 1.362331 -3.879226 -1.361493 54 7 0 9.781068 -2.563885 0.023272 55 8 0 -7.046905 -3.260953 1.894944 56 8 0 -5.890533 -1.453199 3.221525 57 8 0 -1.183763 1.574865 -2.306373 58 8 0 1.238518 5.633071 -1.596031 59 8 0 8.064674 -2.829693 -1.440036 60 8 0 -7.757911 -0.778495 1.506615 61 8 0 -0.730803 1.735149 0.284241 62 8 0 0.119002 5.072075 0.720768 63 8 0 -3.463245 0.451560 -1.242806 64 8 0 3.898388 1.202538 0.093194 65 8 0 -6.546941 0.390900 -0.737868 66 8 0 0.978425 0.258388 2.003343 67 8 0 2.223897 -1.572101 0.381163 68 8 0 -5.425512 -1.730459 0.789336 69 8 0 -2.621746 3.117334 -0.836855 70 8 0 2.079814 3.682896 -0.371123 71 8 0 -0.245361 3.645601 -1.445686 72 15 0 -6.645381 -1.712874 1.827132 73 15 0 -1.170757 2.424317 -0.959202 74 15 0 0.762602 4.561743 -0.504919 75 1 0 -7.790252 -3.461622 1.301058 76 1 0 -6.503474 -1.155941 3.915545 77 1 0 -1.929944 0.937058 -2.265829 78 1 0 0.758191 6.468903 -1.473937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0805795 0.0300913 0.0251568 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.0536808906 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65155301 A.U. after 11 cycles Convg = 0.3248D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001256847 RMS 0.000176759 Step number 91 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 9.73D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.24415 0.00161 0.00240 0.00313 0.00358 Eigenvalues --- 0.00436 0.00575 0.00699 0.00796 0.00886 Eigenvalues --- 0.01051 0.01100 0.01149 0.01310 0.01472 Eigenvalues --- 0.01567 0.01757 0.01891 0.01970 0.02070 Eigenvalues --- 0.02126 0.02230 0.02249 0.02311 0.02337 Eigenvalues --- 0.02399 0.02465 0.02569 0.02596 0.02619 Eigenvalues --- 0.02681 0.02742 0.02909 0.02935 0.03015 Eigenvalues --- 0.03216 0.03290 0.03555 0.03651 0.03751 Eigenvalues --- 0.03800 0.03957 0.04155 0.04291 0.04547 Eigenvalues --- 0.04703 0.04851 0.04946 0.05012 0.05052 Eigenvalues --- 0.05161 0.05315 0.05324 0.05455 0.05478 Eigenvalues --- 0.05678 0.05743 0.05785 0.05819 0.05876 Eigenvalues --- 0.06039 0.06117 0.06205 0.06378 0.06525 Eigenvalues --- 0.06851 0.07114 0.07154 0.07246 0.07667 Eigenvalues --- 0.08119 0.08511 0.08605 0.08773 0.08863 Eigenvalues --- 0.10004 0.10359 0.11105 0.11146 0.11928 Eigenvalues --- 0.11993 0.12088 0.12858 0.13582 0.14199 Eigenvalues --- 0.14355 0.14614 0.14727 0.15142 0.15201 Eigenvalues --- 0.15415 0.15529 0.15749 0.15879 0.15957 Eigenvalues --- 0.15981 0.15999 0.16000 0.16011 0.16027 Eigenvalues --- 0.16065 0.16087 0.16158 0.16532 0.16569 Eigenvalues --- 0.16838 0.17264 0.17584 0.17928 0.18620 Eigenvalues --- 0.19138 0.19514 0.20120 0.20148 0.20485 Eigenvalues --- 0.20706 0.21016 0.21309 0.21581 0.21900 Eigenvalues --- 0.22242 0.22466 0.22725 0.23230 0.23458 Eigenvalues --- 0.23506 0.23689 0.24027 0.24545 0.24915 Eigenvalues --- 0.24972 0.25103 0.25175 0.25260 0.25469 Eigenvalues --- 0.25636 0.25852 0.26356 0.27021 0.27220 Eigenvalues --- 0.27685 0.27919 0.28240 0.28991 0.29582 Eigenvalues --- 0.30196 0.33814 0.33908 0.33990 0.34075 Eigenvalues --- 0.34157 0.34213 0.34248 0.34303 0.34320 Eigenvalues --- 0.34341 0.34383 0.34455 0.34500 0.34509 Eigenvalues --- 0.34711 0.34894 0.36618 0.36717 0.37402 Eigenvalues --- 0.38480 0.38796 0.39717 0.39773 0.40072 Eigenvalues --- 0.40766 0.41613 0.42767 0.43057 0.43751 Eigenvalues --- 0.44257 0.44431 0.45423 0.48213 0.48447 Eigenvalues --- 0.48570 0.48949 0.49357 0.50267 0.50657 Eigenvalues --- 0.50881 0.50988 0.51265 0.51795 0.52732 Eigenvalues --- 0.53046 0.53259 0.53494 0.54938 0.55513 Eigenvalues --- 0.55648 0.56223 0.56995 0.57425 0.57748 Eigenvalues --- 0.60628 0.60958 0.61168 0.61856 0.62406 Eigenvalues --- 0.63869 0.65809 0.70299 0.73848 0.76640 Eigenvalues --- 0.76804 0.77262 0.79391 0.81607 0.87596 Eigenvalues --- 0.94066 0.94185 0.95352 0.97955 0.98716 Eigenvalues --- 0.99480 1.00106 1.00360 1.00879 1.02919 Eigenvalues --- 1.96611 5.20592 19.468681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.244145 Eigenvector: 1 R1 0.00475 R2 0.00131 R3 0.00581 R4 0.00877 R5 0.00123 R6 -0.00690 R7 0.00231 R8 -0.00983 R9 0.01173 R10 -0.00069 R11 -0.00966 R12 0.00062 R13 0.00037 R14 -0.00066 R15 0.00340 R16 -0.00237 R17 -0.00246 R18 0.00346 R19 -0.00125 R20 0.00032 R21 0.00448 R22 0.01048 R23 0.01092 R24 0.00015 R25 0.00856 R26 0.01939 R27 0.00034 R28 -0.00460 R29 -0.00264 R30 -0.00657 R31 -0.00152 R32 0.01064 R33 0.01513 R34 -0.00449 R35 0.01052 R36 0.00009 R37 -0.00672 R38 -0.00481 R39 -0.00300 R40 0.01260 R41 0.00263 R42 0.01165 R43 0.00044 R44 0.00078 R45 0.01847 R46 -0.00344 R47 -0.02374 R48 0.02004 R49 0.00695 R50 0.01926 R51 -0.00631 R52 0.04753 R53 -0.01335 R54 0.03072 R55 -0.00179 R56 -0.02001 R57 0.00930 R58 -0.00198 R59 0.02722 R60 0.01454 R61 -0.00320 R62 -0.00956 R63 0.01382 R64 -0.01487 R65 0.05301 R66 -0.02633 R67 -0.00045 R68 0.00330 R69 0.00832 R70 0.00926 R71 0.00192 R72 0.00143 R73 0.02560 R74 0.01187 R75 0.00731 R76 -0.00194 R77 0.00566 R78 -0.03827 R79 -0.00674 R80 0.04108 R81 0.02164 R82 -0.07887 A1 0.00170 A2 0.00206 A3 -0.00309 A4 0.01129 A5 -0.01399 A6 0.00380 A7 -0.00928 A8 -0.00906 A9 0.02087 A10 0.01002 A11 0.00525 A12 -0.01536 A13 -0.00049 A14 0.01541 A15 -0.01505 A16 -0.00659 A17 -0.00010 A18 0.00682 A19 0.00133 A20 -0.00617 A21 0.00526 A22 -0.01450 A23 0.01362 A24 0.00092 A25 -0.00451 A26 0.00712 A27 -0.00252 A28 -0.00494 A29 0.00619 A30 -0.00112 A31 -0.00064 A32 0.00985 A33 -0.00146 A34 -0.00431 A35 0.00412 A36 -0.00707 A37 0.00914 A38 0.01387 A39 -0.00757 A40 -0.00443 A41 -0.01996 A42 0.00982 A43 -0.01420 A44 -0.02031 A45 0.04632 A46 0.01572 A47 -0.00059 A48 -0.03121 A49 -0.01936 A50 -0.01780 A51 -0.00808 A52 0.01700 A53 0.03548 A54 -0.00781 A55 0.00072 A56 0.01367 A57 -0.00279 A58 0.02071 A59 -0.02565 A60 -0.00548 A61 -0.00267 A62 -0.01600 A63 0.00825 A64 -0.00220 A65 0.00108 A66 0.01293 A67 0.02197 A68 0.01146 A69 0.00147 A70 0.00222 A71 -0.01333 A72 -0.02413 A73 0.01331 A74 0.00202 A75 -0.02588 A76 -0.05225 A77 0.00314 A78 0.06009 A79 0.01838 A80 0.01529 A81 -0.00822 A82 0.00070 A83 -0.02265 A84 -0.00407 A85 -0.00128 A86 0.00310 A87 -0.04308 A88 0.01820 A89 0.01255 A90 0.00710 A91 -0.00175 A92 -0.01928 A93 0.05024 A94 0.04693 A95 -0.01843 A96 -0.05804 A97 -0.00104 A98 0.00536 A99 0.00233 A100 -0.00306 A101 0.01833 A102 -0.01341 A103 -0.01277 A104 -0.01682 A105 0.03179 A106 0.01027 A107 -0.00082 A108 0.01824 A109 0.01757 A110 0.01271 A111 0.01509 A112 -0.00808 A113 -0.00914 A114 0.01191 A115 -0.00547 A116 -0.00095 A117 0.03779 A118 -0.02434 A119 0.02572 A120 -0.07455 A121 0.00313 A122 0.04121 A123 -0.07250 A124 -0.04680 A125 -0.01920 A126 0.00056 A127 0.01914 A128 0.01220 A129 -0.00288 A130 -0.01032 A131 0.00875 A132 -0.02731 A133 -0.01961 A134 0.03381 A135 -0.02888 A136 0.02874 A137 -0.01164 A138 0.04726 A139 0.02601 A140 -0.00397 A141 0.05520 A142 -0.12053 D1 -0.02532 D2 0.03222 D3 0.02680 D4 -0.03055 D5 -0.01733 D6 0.04500 D7 0.04225 D8 0.03584 D9 -0.01891 D10 -0.02531 D11 -0.01584 D12 -0.00169 D13 0.02967 D14 0.04383 D15 0.01846 D16 0.03618 D17 -0.03828 D18 -0.02056 D19 -0.05479 D20 -0.00045 D21 -0.00757 D22 -0.02471 D23 -0.01587 D24 -0.00463 D25 -0.00177 D26 0.00947 D27 0.00180 D28 -0.01511 D29 -0.04976 D30 0.00914 D31 -0.03188 D32 0.02701 D33 -0.00362 D34 0.01260 D35 -0.01315 D36 0.00307 D37 -0.01782 D38 -0.01538 D39 -0.01792 D40 -0.00835 D41 -0.00591 D42 -0.00845 D43 0.01712 D44 0.05666 D45 0.00190 D46 0.04144 D47 -0.02241 D48 -0.03148 D49 0.00256 D50 -0.00652 D51 0.02424 D52 -0.01339 D53 -0.00011 D54 -0.03774 D55 0.01441 D56 0.01837 D57 0.02361 D58 0.02758 D59 0.00333 D60 0.00247 D61 0.01000 D62 -0.00632 D63 -0.00718 D64 0.00035 D65 -0.03769 D66 0.05541 D67 -0.04169 D68 0.05140 D69 -0.01609 D70 0.00421 D71 -0.01594 D72 0.00160 D73 0.02190 D74 0.00175 D75 0.00205 D76 0.02234 D77 0.00220 D78 0.00075 D79 -0.02363 D80 -0.00814 D81 -0.01358 D82 -0.03797 D83 -0.02248 D84 0.00711 D85 -0.01727 D86 -0.00178 D87 0.04082 D88 0.03156 D89 0.02153 D90 -0.00934 D91 -0.03888 D92 -0.03226 D93 -0.03009 D94 -0.05963 D95 -0.05301 D96 -0.05792 D97 -0.08746 D98 -0.08084 D99 0.05037 D100 0.08229 D101 0.04541 D102 0.06652 D103 0.09845 D104 0.06156 D105 0.07327 D106 0.10520 D107 0.06831 D108 0.19185 D109 0.20653 D110 0.20442 D111 0.03256 D112 0.05814 D113 0.01038 D114 0.01124 D115 0.03682 D116 -0.01094 D117 0.05777 D118 0.08335 D119 0.03559 D120 0.02307 D121 0.02921 D122 -0.00762 D123 0.05155 D124 0.01733 D125 0.03947 D126 0.07173 D127 0.03752 D128 0.05965 D129 0.05019 D130 0.01597 D131 0.03811 D132 -0.04870 D133 -0.02831 D134 -0.03711 D135 -0.09782 D136 -0.08531 D137 -0.05123 D138 -0.08054 D139 -0.06803 D140 -0.03396 D141 -0.08939 D142 -0.07688 D143 -0.04280 D144 0.01046 D145 0.01202 D146 0.01742 D147 -0.11540 D148 -0.13124 D149 -0.10106 D150 -0.15340 D151 -0.16924 D152 -0.13906 D153 -0.12166 D154 -0.13751 D155 -0.10732 D156 -0.02860 D157 -0.00955 D158 -0.02788 D159 0.08713 D160 0.07731 D161 0.06948 D162 0.05966 D163 0.08366 D164 0.07384 D165 0.00973 D166 0.00475 D167 0.03276 D168 -0.08283 D169 -0.04376 D170 -0.04710 D171 -0.00803 D172 -0.07948 D173 -0.04041 D174 -0.02835 D175 -0.03319 D176 -0.01696 D177 0.06994 D178 0.08862 D179 0.05198 D180 0.06927 D181 0.08584 D182 0.09489 D183 -0.01854 D184 -0.01958 D185 -0.02117 D186 0.02978 D187 0.02347 D188 0.01575 D189 -0.01589 D190 -0.04488 D191 -0.06201 D192 0.13386 D193 0.10709 D194 0.21564 D195 -0.12791 D196 -0.14365 D197 -0.13673 D198 -0.06900 D199 -0.08405 D200 -0.08805 D201 -0.17267 D202 -0.19549 D203 -0.16042 D204 -0.08384 D205 -0.10291 D206 -0.05643 D207 0.08944 D208 0.12101 D209 0.05953 Cosine: 0.075 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20885 -0.12519 -0.08366 Cosine: 0.830 > 0.500 Length: 1.188 GDIIS step was calculated using 3 of the last 91 vectors. Iteration 1 RMS(Cart)= 0.01603077 RMS(Int)= 0.00003437 Iteration 2 RMS(Cart)= 0.00015015 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05602 -0.00002 -0.00004 -0.00007 -0.00011 2.05590 R2 2.04044 0.00004 -0.00003 -0.00003 -0.00006 2.04038 R3 2.05244 -0.00001 -0.00008 -0.00007 -0.00015 2.05229 R4 2.04709 -0.00006 -0.00004 -0.00017 -0.00021 2.04688 R5 2.05011 -0.00008 -0.00005 -0.00013 -0.00018 2.04993 R6 2.09081 0.00002 -0.00004 -0.00007 -0.00011 2.09070 R7 2.08669 -0.00001 -0.00006 0.00009 0.00004 2.08672 R8 2.07776 -0.00003 -0.00010 -0.00008 -0.00018 2.07758 R9 2.08016 -0.00001 -0.00012 -0.00007 -0.00019 2.07997 R10 2.06923 0.00002 0.00002 0.00007 0.00008 2.06931 R11 2.07545 -0.00001 -0.00003 -0.00001 -0.00004 2.07540 R12 2.06671 -0.00001 -0.00002 -0.00007 -0.00009 2.06662 R13 2.07721 -0.00009 0.00011 -0.00007 0.00004 2.07725 R14 2.06599 -0.00002 0.00002 0.00000 0.00003 2.06602 R15 2.06883 0.00001 0.00007 -0.00002 0.00005 2.06887 R16 2.06605 -0.00002 -0.00004 -0.00009 -0.00013 2.06591 R17 2.06929 0.00002 -0.00004 0.00003 -0.00001 2.06928 R18 2.06499 -0.00000 0.00004 -0.00000 0.00004 2.06503 R19 2.06477 0.00001 0.00004 0.00007 0.00011 2.06488 R20 1.91026 0.00002 -0.00006 0.00002 -0.00005 1.91022 R21 1.92388 0.00014 -0.00008 0.00014 0.00005 1.92393 R22 1.91073 -0.00010 0.00024 -0.00034 -0.00010 1.91063 R23 1.90791 -0.00011 0.00030 -0.00042 -0.00012 1.90779 R24 1.85214 -0.00004 -0.00001 -0.00012 -0.00013 1.85201 R25 1.84833 -0.00006 -0.00000 -0.00006 -0.00006 1.84827 R26 1.86345 0.00017 -0.00002 0.00013 0.00011 1.86356 R27 2.53361 0.00005 0.00000 0.00011 0.00011 2.53372 R28 2.53071 -0.00005 -0.00004 -0.00002 -0.00006 2.53065 R29 2.46583 -0.00012 0.00000 -0.00016 -0.00016 2.46566 R30 2.62355 0.00007 -0.00010 0.00024 0.00015 2.62370 R31 2.63342 -0.00011 0.00003 -0.00009 -0.00006 2.63335 R32 2.67359 -0.00006 0.00005 -0.00027 -0.00022 2.67337 R33 2.62164 0.00002 0.00022 -0.00003 0.00019 2.62183 R34 2.52281 -0.00003 -0.00004 -0.00007 -0.00011 2.52270 R35 2.63407 0.00017 -0.00007 0.00029 0.00022 2.63429 R36 2.55056 0.00009 -0.00001 0.00009 0.00008 2.55064 R37 2.55347 0.00000 0.00002 0.00016 0.00018 2.55365 R38 2.52862 0.00002 0.00000 -0.00002 -0.00002 2.52861 R39 2.85673 -0.00010 -0.00002 -0.00017 -0.00019 2.85654 R40 2.64973 0.00004 0.00013 0.00012 0.00025 2.64998 R41 2.55487 0.00008 0.00004 -0.00004 0.00000 2.55488 R42 2.60052 -0.00032 -0.00005 -0.00019 -0.00024 2.60029 R43 2.80203 0.00001 -0.00042 0.00007 -0.00035 2.80169 R44 2.87263 -0.00004 0.00009 -0.00000 0.00009 2.87272 R45 2.61034 -0.00021 0.00106 -0.00077 0.00029 2.61063 R46 2.32617 0.00004 -0.00004 0.00006 0.00002 2.32618 R47 2.93373 -0.00004 -0.00039 -0.00018 -0.00057 2.93317 R48 2.91057 -0.00017 0.00030 -0.00042 -0.00012 2.91046 R49 2.65300 0.00019 0.00013 0.00036 0.00049 2.65349 R50 2.92239 -0.00013 0.00011 -0.00044 -0.00034 2.92206 R51 2.90337 0.00031 -0.00005 0.00047 0.00042 2.90378 R52 2.66105 -0.00006 -0.00004 -0.00018 -0.00022 2.66083 R53 2.89443 0.00009 0.00005 0.00035 0.00041 2.89484 R54 2.70628 -0.00016 0.00061 -0.00021 0.00040 2.70669 R55 2.94527 0.00010 0.00023 0.00008 0.00031 2.94558 R56 2.67038 0.00007 -0.00019 0.00024 0.00005 2.67044 R57 2.88839 0.00010 -0.00033 0.00009 -0.00024 2.88815 R58 2.73792 0.00009 -0.00009 0.00055 0.00047 2.73839 R59 2.86694 -0.00008 0.00001 -0.00023 -0.00022 2.86672 R60 2.69356 0.00009 0.00003 0.00017 0.00020 2.69376 R61 2.70898 -0.00014 0.00008 0.00003 0.00011 2.70909 R62 2.72100 0.00007 -0.00031 0.00009 -0.00023 2.72077 R63 2.72814 -0.00020 0.00005 -0.00026 -0.00021 2.72792 R64 2.71482 -0.00026 -0.00030 -0.00020 -0.00051 2.71431 R65 2.71734 0.00032 0.00071 0.00040 0.00111 2.71845 R66 2.74929 0.00058 -0.00020 0.00039 0.00018 2.74947 R67 3.02496 0.00015 -0.00016 0.00008 -0.00008 3.02488 R68 1.83754 -0.00011 -0.00005 -0.00016 -0.00021 1.83733 R69 3.03627 -0.00008 -0.00005 -0.00022 -0.00027 3.03600 R70 1.83773 -0.00006 -0.00003 -0.00012 -0.00015 1.83758 R71 3.00972 -0.00001 0.00018 0.00003 0.00020 3.00992 R72 1.85658 0.00069 -0.00009 0.00074 0.00066 1.85724 R73 3.02637 -0.00007 0.00035 0.00007 0.00042 3.02679 R74 1.83628 -0.00005 0.00004 -0.00008 -0.00004 1.83624 R75 2.81152 -0.00021 0.00008 -0.00018 -0.00009 2.81143 R76 2.81224 -0.00028 -0.00026 -0.00014 -0.00039 2.81185 R77 2.78821 -0.00006 0.00002 -0.00001 0.00001 2.78822 R78 3.02675 0.00013 -0.00043 0.00003 -0.00040 3.02635 R79 3.04745 0.00009 -0.00003 -0.00037 -0.00040 3.04705 R80 3.00301 0.00076 0.00062 0.00075 0.00137 3.00439 R81 3.03803 -0.00080 0.00082 -0.00036 0.00046 3.03849 R82 3.12825 -0.00009 -0.00113 -0.00091 -0.00204 3.12621 A1 2.02030 -0.00002 0.00005 -0.00006 -0.00001 2.02028 A2 2.01361 -0.00002 0.00003 -0.00006 -0.00003 2.01358 A3 2.24919 0.00003 -0.00008 0.00012 0.00004 2.24923 A4 2.17104 0.00001 0.00013 0.00017 0.00031 2.17135 A5 2.13413 0.00007 -0.00011 -0.00026 -0.00037 2.13376 A6 1.97784 -0.00008 -0.00003 0.00010 0.00007 1.97791 A7 2.02882 0.00013 -0.00011 0.00046 0.00036 2.02917 A8 1.93289 -0.00003 -0.00012 0.00008 -0.00004 1.93286 A9 2.32009 -0.00010 0.00027 -0.00052 -0.00026 2.31983 A10 2.22019 -0.00006 0.00010 -0.00034 -0.00023 2.21995 A11 1.83570 -0.00000 0.00004 0.00001 0.00005 1.83575 A12 2.22728 0.00006 -0.00014 0.00033 0.00019 2.22746 A13 2.05811 -0.00007 0.00000 -0.00012 -0.00012 2.05799 A14 2.14405 0.00005 0.00007 0.00000 0.00007 2.14412 A15 2.08100 0.00002 -0.00008 0.00013 0.00005 2.08105 A16 2.06612 -0.00002 -0.00013 -0.00013 -0.00026 2.06586 A17 2.06494 -0.00001 0.00006 0.00004 0.00010 2.06503 A18 2.15203 0.00003 0.00008 0.00010 0.00018 2.15221 A19 2.13582 0.00008 0.00011 0.00012 0.00024 2.13605 A20 2.00574 -0.00002 -0.00006 0.00010 0.00004 2.00578 A21 2.14121 -0.00005 -0.00004 -0.00021 -0.00024 2.14097 A22 2.08087 0.00000 0.00008 0.00003 0.00011 2.08099 A23 2.03623 -0.00002 -0.00006 -0.00005 -0.00012 2.03612 A24 2.16608 0.00002 -0.00002 0.00002 0.00000 2.16608 A25 2.02416 -0.00000 0.00014 -0.00007 0.00007 2.02423 A26 2.12402 0.00000 0.00005 -0.00007 -0.00002 2.12400 A27 2.13496 0.00000 -0.00019 0.00014 -0.00005 2.13491 A28 2.01759 -0.00006 -0.00001 0.00006 0.00005 2.01764 A29 2.15897 0.00004 0.00019 0.00001 0.00020 2.15917 A30 2.10606 0.00001 -0.00020 -0.00001 -0.00021 2.10585 A31 1.82886 0.00001 0.00005 0.00035 0.00040 1.82926 A32 1.90681 0.00002 0.00034 0.00027 0.00061 1.90742 A33 1.93898 -0.00001 -0.00009 -0.00048 -0.00057 1.93841 A34 1.92597 0.00000 -0.00014 -0.00039 -0.00053 1.92544 A35 1.93531 0.00002 -0.00011 0.00021 0.00010 1.93541 A36 1.92573 -0.00004 -0.00003 0.00004 0.00000 1.92573 A37 1.93392 0.00003 0.00039 0.00040 0.00079 1.93471 A38 1.94836 -0.00006 0.00019 -0.00033 -0.00014 1.94822 A39 1.94702 0.00001 -0.00006 -0.00035 -0.00041 1.94660 A40 1.77331 0.00007 -0.00010 0.00046 0.00037 1.77367 A41 1.96293 -0.00004 -0.00021 -0.00008 -0.00029 1.96264 A42 1.89124 -0.00001 -0.00023 -0.00005 -0.00027 1.89096 A43 1.89994 -0.00001 -0.00018 0.00051 0.00034 1.90028 A44 1.90474 0.00000 -0.00014 -0.00010 -0.00024 1.90450 A45 1.89453 -0.00009 -0.00032 -0.00006 -0.00038 1.89415 A46 1.76505 -0.00008 0.00001 -0.00026 -0.00025 1.76480 A47 1.98363 0.00003 0.00051 0.00001 0.00052 1.98414 A48 2.01060 0.00014 0.00012 -0.00008 0.00004 2.01065 A49 1.92013 0.00007 0.00057 0.00081 0.00138 1.92151 A50 1.93799 0.00002 0.00011 -0.00039 -0.00028 1.93771 A51 1.89613 -0.00003 -0.00031 0.00001 -0.00030 1.89582 A52 1.79447 -0.00005 -0.00009 0.00023 0.00014 1.79461 A53 2.02603 0.00002 -0.00009 -0.00028 -0.00037 2.02567 A54 1.88707 -0.00004 -0.00018 -0.00043 -0.00061 1.88646 A55 1.96443 -0.00004 -0.00006 0.00025 0.00020 1.96463 A56 1.94246 -0.00005 -0.00011 0.00042 0.00032 1.94277 A57 1.94194 0.00003 -0.00002 -0.00005 -0.00007 1.94187 A58 1.80278 0.00004 -0.00012 -0.00011 -0.00023 1.80255 A59 1.92968 -0.00001 0.00031 -0.00023 0.00008 1.92976 A60 1.87611 0.00002 -0.00001 -0.00031 -0.00032 1.87579 A61 1.90390 0.00016 -0.00017 0.00062 0.00045 1.90435 A62 1.92389 -0.00003 0.00002 -0.00029 -0.00027 1.92362 A63 1.89017 -0.00012 -0.00001 -0.00031 -0.00031 1.88986 A64 1.98508 -0.00026 -0.00004 -0.00022 -0.00025 1.98482 A65 1.85606 0.00001 -0.00018 0.00022 0.00004 1.85610 A66 1.90150 0.00025 0.00037 -0.00003 0.00034 1.90184 A67 1.89454 0.00004 -0.00016 -0.00036 -0.00053 1.89401 A68 1.90937 0.00003 0.00018 0.00059 0.00077 1.91014 A69 1.92863 0.00002 0.00003 0.00029 0.00032 1.92895 A70 1.98066 0.00010 0.00038 0.00023 0.00061 1.98127 A71 1.81561 -0.00008 -0.00037 -0.00022 -0.00060 1.81501 A72 1.93318 -0.00011 -0.00008 -0.00056 -0.00064 1.93254 A73 1.92643 -0.00004 -0.00002 -0.00012 -0.00015 1.92628 A74 1.87304 -0.00005 -0.00012 -0.00041 -0.00053 1.87251 A75 1.92081 0.00006 0.00029 0.00025 0.00053 1.92135 A76 2.02498 0.00009 -0.00007 -0.00028 -0.00035 2.02463 A77 1.81114 -0.00002 -0.00002 0.00010 0.00008 1.81122 A78 1.90630 -0.00004 -0.00002 0.00053 0.00051 1.90681 A79 1.88046 -0.00010 -0.00030 -0.00076 -0.00106 1.87940 A80 1.86744 0.00001 -0.00008 -0.00003 -0.00010 1.86734 A81 1.92381 0.00006 0.00041 0.00049 0.00090 1.92471 A82 2.03136 0.00006 0.00019 0.00018 0.00037 2.03173 A83 1.85823 0.00002 -0.00001 -0.00005 -0.00006 1.85817 A84 1.90188 -0.00006 -0.00019 0.00020 0.00001 1.90189 A85 1.90372 0.00005 -0.00001 -0.00010 -0.00011 1.90361 A86 1.91498 -0.00031 0.00010 0.00060 0.00070 1.91568 A87 1.84531 -0.00013 -0.00041 0.00004 -0.00037 1.84493 A88 1.95061 0.00001 0.00047 -0.00016 0.00031 1.95092 A89 1.91117 -0.00033 -0.00024 -0.00038 -0.00062 1.91054 A90 1.93491 0.00069 0.00004 0.00001 0.00005 1.93496 A91 1.91235 0.00005 -0.00012 -0.00017 -0.00029 1.91207 A92 1.92400 -0.00031 -0.00050 -0.00020 -0.00070 1.92330 A93 1.86457 -0.00039 -0.00012 -0.00060 -0.00071 1.86385 A94 1.92286 0.00003 0.00001 0.00036 0.00036 1.92323 A95 1.91125 -0.00014 0.00019 -0.00035 -0.00016 1.91109 A96 1.92792 0.00075 0.00053 0.00092 0.00146 1.92938 A97 1.93483 0.00000 0.00000 0.00007 0.00007 1.93490 A98 2.07357 -0.00004 0.00009 -0.00013 -0.00004 2.07353 A99 1.83216 0.00012 0.00003 0.00001 0.00003 1.83219 A100 1.84602 -0.00001 0.00009 -0.00020 -0.00012 1.84590 A101 2.23834 0.00006 -0.00033 -0.00141 -0.00175 2.23660 A102 2.17575 -0.00007 -0.00009 0.00027 0.00017 2.17592 A103 2.05673 0.00004 0.00004 0.00010 0.00013 2.05686 A104 2.11259 -0.00006 -0.00014 0.00042 0.00028 2.11287 A105 2.11200 0.00002 -0.00002 0.00001 -0.00002 2.11198 A106 2.05896 0.00001 -0.00013 -0.00038 -0.00051 2.05846 A107 2.02907 -0.00002 0.00000 -0.00033 -0.00033 2.02874 A108 2.07933 -0.00004 -0.00020 -0.00051 -0.00071 2.07861 A109 2.03528 -0.00004 -0.00151 0.00412 0.00246 2.03774 A110 2.01007 -0.00002 -0.00173 0.00387 0.00200 2.01207 A111 2.11016 0.00007 -0.00194 0.00491 0.00283 2.11299 A112 1.94492 0.00002 0.00002 0.00002 0.00004 1.94496 A113 1.95265 0.00010 -0.00012 0.00074 0.00062 1.95327 A114 1.89393 -0.00006 0.00031 -0.00075 -0.00044 1.89349 A115 1.92081 0.00006 -0.00024 -0.00012 -0.00037 1.92045 A116 1.94344 -0.00006 0.00006 -0.00018 -0.00012 1.94332 A117 1.89917 0.00005 -0.00034 0.00031 -0.00003 1.89914 A118 1.85909 -0.00001 -0.00025 -0.00023 -0.00048 1.85861 A119 1.90815 -0.00004 0.00014 -0.00028 -0.00014 1.90801 A120 1.91385 0.00006 0.00029 0.00007 0.00036 1.91421 A121 2.13604 0.00015 -0.00037 0.00016 -0.00021 2.13583 A122 2.10563 0.00054 -0.00020 0.00019 -0.00002 2.10561 A123 2.11060 0.00105 -0.00068 0.00077 0.00009 2.11069 A124 2.21297 0.00126 -0.00089 0.00074 -0.00016 2.21282 A125 1.81046 0.00001 0.00010 0.00006 0.00016 1.81063 A126 2.01410 0.00000 -0.00016 -0.00006 -0.00022 2.01388 A127 1.78020 -0.00003 0.00015 -0.00000 0.00015 1.78034 A128 2.02280 0.00002 -0.00009 0.00031 0.00022 2.02302 A129 1.77856 -0.00005 0.00012 -0.00027 -0.00015 1.77841 A130 2.02286 0.00004 -0.00005 -0.00008 -0.00013 2.02273 A131 2.05124 0.00006 -0.00029 0.00079 0.00050 2.05175 A132 1.86087 0.00031 0.00050 -0.00048 0.00001 1.86089 A133 1.72532 0.00019 -0.00052 0.00017 -0.00035 1.72497 A134 1.98408 -0.00011 0.00041 -0.00003 0.00038 1.98446 A135 2.02024 -0.00001 0.00016 -0.00049 -0.00033 2.01991 A136 1.78689 -0.00045 -0.00034 -0.00005 -0.00039 1.78650 A137 2.05356 0.00005 -0.00012 -0.00037 -0.00049 2.05307 A138 1.75280 -0.00049 -0.00027 -0.00020 -0.00047 1.75233 A139 1.73551 -0.00055 0.00030 -0.00059 -0.00029 1.73522 A140 2.07477 -0.00005 -0.00016 -0.00004 -0.00020 2.07457 A141 1.98004 -0.00006 0.00036 0.00062 0.00098 1.98102 A142 1.81985 0.00108 -0.00009 0.00051 0.00042 1.82027 D1 3.12415 0.00002 -0.00001 0.00076 0.00076 3.12491 D2 -0.03243 -0.00001 0.00009 0.00039 0.00047 -0.03196 D3 -3.14050 -0.00002 -0.00014 -0.00062 -0.00076 -3.14126 D4 0.01603 0.00001 -0.00024 -0.00024 -0.00048 0.01555 D5 -3.10425 0.00001 0.00030 -0.00051 -0.00021 -3.10446 D6 0.01771 -0.00002 -0.00004 0.00019 0.00015 0.01786 D7 3.10590 -0.00004 -0.00022 0.00003 -0.00019 3.10571 D8 0.18797 0.00009 0.00136 0.00633 0.00769 0.19565 D9 -0.01653 -0.00001 0.00011 -0.00066 -0.00055 -0.01708 D10 -2.93446 0.00012 0.00169 0.00564 0.00733 -2.92714 D11 0.04535 0.00000 -0.00044 -0.00101 -0.00145 0.04390 D12 -3.08988 -0.00003 -0.00063 -0.00113 -0.00176 -3.09164 D13 3.13777 -0.00001 0.00030 -0.00064 -0.00035 3.13743 D14 0.00254 -0.00005 0.00011 -0.00076 -0.00065 0.00188 D15 -0.05969 -0.00000 0.00026 0.00108 0.00134 -0.05835 D16 3.09037 -0.00003 0.00030 0.00066 0.00097 3.09134 D17 -3.13846 0.00001 -0.00067 0.00058 -0.00009 -3.13855 D18 0.01161 -0.00002 -0.00062 0.00016 -0.00046 0.01115 D19 -0.01225 0.00004 -0.00004 0.00037 0.00033 -0.01193 D20 3.06909 0.00003 0.00084 0.00086 0.00171 3.07079 D21 -0.00092 0.00001 0.00027 0.00029 0.00056 -0.00036 D22 3.13292 0.00005 0.00050 0.00044 0.00094 3.13386 D23 0.00765 0.00003 -0.00012 0.00082 0.00070 0.00835 D24 2.93586 -0.00007 -0.00168 -0.00546 -0.00714 2.92871 D25 -3.12755 -0.00000 -0.00032 0.00070 0.00039 -3.12716 D26 -0.19934 -0.00010 -0.00187 -0.00558 -0.00745 -0.20679 D27 0.03354 -0.00001 0.00004 -0.00056 -0.00052 0.03302 D28 -3.11621 0.00002 -0.00000 -0.00016 -0.00016 -3.11637 D29 -2.97894 0.00009 0.00121 0.00334 0.00455 -2.97439 D30 -0.34536 -0.00002 0.00053 0.00075 0.00128 -0.34408 D31 0.17123 0.00006 0.00126 0.00292 0.00418 0.17541 D32 2.80481 -0.00005 0.00057 0.00034 0.00091 2.80571 D33 0.01622 0.00002 -0.00035 0.00072 0.00037 0.01659 D34 3.12506 0.00000 0.00026 0.00153 0.00180 3.12686 D35 -3.10955 0.00002 -0.00095 -0.00011 -0.00106 -3.11062 D36 -0.00072 -0.00000 -0.00033 0.00070 0.00037 -0.00035 D37 -0.96349 -0.00004 -0.00186 -0.00152 -0.00338 -0.96687 D38 1.03840 -0.00002 -0.00168 -0.00116 -0.00284 1.03556 D39 -3.10001 -0.00001 -0.00194 -0.00113 -0.00307 -3.10309 D40 2.16230 -0.00003 -0.00126 -0.00070 -0.00196 2.16034 D41 -2.11900 -0.00001 -0.00109 -0.00033 -0.00142 -2.12042 D42 0.02577 -0.00001 -0.00135 -0.00030 -0.00165 0.02412 D43 3.08746 -0.00001 0.00242 -0.00068 0.00174 3.08920 D44 -0.11898 -0.00001 0.00032 0.00860 0.00893 -0.11006 D45 -0.02363 0.00000 0.00184 -0.00144 0.00040 -0.02323 D46 3.05311 0.00001 -0.00026 0.00784 0.00759 3.06070 D47 -0.00086 -0.00001 -0.00029 -0.00074 -0.00103 -0.00189 D48 -3.13124 0.00001 -0.00050 -0.00098 -0.00148 -3.13272 D49 3.13880 -0.00003 -0.00012 -0.00137 -0.00149 3.13731 D50 0.00842 -0.00001 -0.00032 -0.00161 -0.00193 0.00649 D51 -3.12382 -0.00002 -0.00134 0.00130 -0.00004 -3.12386 D52 0.08260 -0.00002 0.00076 -0.00799 -0.00723 0.07537 D53 0.01966 0.00000 -0.00150 0.00191 0.00041 0.02006 D54 -3.05711 -0.00000 0.00059 -0.00738 -0.00678 -3.06390 D55 3.13667 0.00001 0.00308 0.00142 0.00449 3.14117 D56 -0.04101 0.00001 0.00241 0.00325 0.00565 -0.03536 D57 -0.01621 -0.00000 0.00328 0.00166 0.00494 -0.01127 D58 3.08929 -0.00001 0.00261 0.00349 0.00610 3.09539 D59 -2.14685 0.00002 0.00131 0.00067 0.00198 -2.14487 D60 2.10996 0.00001 0.00138 0.00040 0.00178 2.11174 D61 -0.02934 0.00002 0.00166 0.00072 0.00238 -0.02696 D62 1.00667 0.00004 0.00110 0.00041 0.00151 1.00818 D63 -1.01970 0.00003 0.00116 0.00014 0.00130 -1.01840 D64 3.12418 0.00003 0.00144 0.00046 0.00191 3.12609 D65 -2.96400 -0.00007 0.00309 -0.01003 -0.00698 -2.97097 D66 -0.36163 -0.00007 -0.00807 0.01615 0.00811 -0.35352 D67 0.21251 -0.00006 0.00373 -0.01180 -0.00811 0.20440 D68 2.81487 -0.00007 -0.00743 0.01438 0.00698 2.82185 D69 -0.62816 -0.00001 -0.00046 0.00127 0.00081 -0.62735 D70 -2.69358 -0.00005 -0.00080 0.00123 0.00043 -2.69315 D71 1.53348 0.00002 -0.00047 0.00175 0.00128 1.53475 D72 1.44399 -0.00004 -0.00012 0.00132 0.00120 1.44519 D73 -0.62143 -0.00007 -0.00046 0.00128 0.00082 -0.62061 D74 -2.67755 0.00000 -0.00013 0.00179 0.00166 -2.67589 D75 -2.82071 -0.00002 -0.00053 0.00149 0.00096 -2.81975 D76 1.39705 -0.00005 -0.00086 0.00145 0.00058 1.39764 D77 -0.65907 0.00002 -0.00054 0.00196 0.00143 -0.65765 D78 -1.78037 0.00002 0.00080 -0.00083 -0.00003 -1.78040 D79 0.37504 -0.00008 0.00068 -0.00089 -0.00021 0.37483 D80 2.46783 0.00008 0.00100 -0.00090 0.00009 2.46792 D81 2.44101 -0.00002 0.00032 -0.00141 -0.00109 2.43992 D82 -1.68677 -0.00012 0.00019 -0.00147 -0.00127 -1.68804 D83 0.40602 0.00004 0.00051 -0.00148 -0.00097 0.40505 D84 0.37047 -0.00001 0.00070 -0.00153 -0.00083 0.36964 D85 2.52588 -0.00011 0.00057 -0.00159 -0.00102 2.52487 D86 -1.66451 0.00005 0.00089 -0.00160 -0.00071 -1.66522 D87 -0.82334 -0.00006 0.00046 -0.00066 -0.00020 -0.82354 D88 1.36208 -0.00005 0.00077 -0.00047 0.00030 1.36238 D89 -2.97499 0.00001 0.00041 0.00002 0.00043 -2.97456 D90 0.59715 0.00002 -0.00069 0.00251 0.00182 0.59897 D91 -1.49975 0.00008 -0.00046 0.00194 0.00148 -1.49827 D92 2.78084 0.00003 -0.00052 0.00246 0.00194 2.78277 D93 2.60162 -0.00001 -0.00092 0.00247 0.00156 2.60318 D94 0.50471 0.00004 -0.00069 0.00190 0.00122 0.50593 D95 -1.49788 -0.00001 -0.00075 0.00242 0.00167 -1.49621 D96 -1.51651 0.00012 -0.00049 0.00221 0.00171 -1.51479 D97 2.66977 0.00017 -0.00026 0.00164 0.00138 2.67115 D98 0.66717 0.00012 -0.00032 0.00215 0.00183 0.66901 D99 -2.92958 -0.00005 -0.00121 -0.00016 -0.00137 -2.93095 D100 -0.80282 0.00008 -0.00085 0.00049 -0.00036 -0.80318 D101 1.29961 -0.00006 -0.00099 -0.00021 -0.00120 1.29841 D102 1.35272 -0.00001 -0.00096 -0.00058 -0.00154 1.35118 D103 -2.80370 0.00012 -0.00060 0.00007 -0.00053 -2.80423 D104 -0.70128 -0.00002 -0.00074 -0.00063 -0.00137 -0.70264 D105 -0.79384 -0.00007 -0.00166 -0.00037 -0.00202 -0.79586 D106 1.33292 0.00006 -0.00129 0.00028 -0.00101 1.33191 D107 -2.84783 -0.00007 -0.00143 -0.00042 -0.00185 -2.84968 D108 2.23344 -0.00008 0.00344 -0.00195 0.00148 2.23492 D109 -1.93306 -0.00014 0.00332 -0.00133 0.00198 -1.93108 D110 0.09223 -0.00012 0.00379 -0.00172 0.00206 0.09429 D111 2.79418 -0.00006 -0.00066 -0.00183 -0.00249 2.79169 D112 0.65923 -0.00003 -0.00042 -0.00098 -0.00139 0.65784 D113 -1.43157 -0.00001 -0.00034 -0.00155 -0.00189 -1.43346 D114 -1.43617 0.00001 0.00001 -0.00093 -0.00093 -1.43710 D115 2.71207 0.00003 0.00025 -0.00008 0.00017 2.71223 D116 0.62126 0.00005 0.00032 -0.00065 -0.00033 0.62093 D117 0.71565 -0.00002 -0.00023 -0.00134 -0.00158 0.71407 D118 -1.41930 0.00001 0.00001 -0.00049 -0.00048 -1.41978 D119 2.77309 0.00003 0.00008 -0.00106 -0.00098 2.77211 D120 1.25234 -0.00008 0.00033 -0.00174 -0.00142 1.25092 D121 -0.92169 -0.00017 -0.00011 -0.00263 -0.00275 -0.92443 D122 -2.92599 -0.00009 0.00017 -0.00246 -0.00229 -2.92828 D123 1.95428 -0.00004 0.00176 -0.00313 -0.00137 1.95291 D124 -0.14169 -0.00003 0.00197 -0.00264 -0.00067 -0.14236 D125 -2.26529 -0.00001 0.00209 -0.00297 -0.00089 -2.26618 D126 -2.21703 -0.00008 0.00157 -0.00268 -0.00111 -2.21814 D127 1.97019 -0.00007 0.00177 -0.00218 -0.00041 1.96978 D128 -0.15341 -0.00005 0.00189 -0.00252 -0.00063 -0.15404 D129 -0.17627 -0.00006 0.00186 -0.00312 -0.00126 -0.17753 D130 -2.27224 -0.00004 0.00206 -0.00263 -0.00057 -2.27281 D131 1.88735 -0.00003 0.00218 -0.00297 -0.00079 1.88656 D132 1.51812 0.00001 0.00155 0.00087 0.00242 1.52055 D133 -0.67825 0.00004 0.00141 0.00075 0.00216 -0.67610 D134 -2.63419 -0.00003 0.00140 0.00116 0.00256 -2.63163 D135 0.95363 0.00007 0.00040 0.00003 0.00042 0.95405 D136 3.06765 -0.00007 0.00076 0.00021 0.00097 3.06862 D137 -1.07809 0.00001 0.00081 -0.00039 0.00042 -1.07767 D138 -1.19087 0.00007 0.00063 -0.00041 0.00022 -1.19065 D139 0.92316 -0.00007 0.00099 -0.00023 0.00077 0.92393 D140 3.06060 0.00001 0.00105 -0.00083 0.00022 3.06082 D141 3.02543 0.00005 0.00063 -0.00054 0.00009 3.02552 D142 -1.14373 -0.00009 0.00099 -0.00035 0.00064 -1.14309 D143 0.99371 -0.00001 0.00105 -0.00095 0.00009 0.99381 D144 -2.06631 -0.00010 -0.00003 0.00053 0.00051 -2.06581 D145 -0.02216 0.00002 -0.00033 0.00122 0.00090 -0.02126 D146 2.12407 -0.00014 -0.00027 0.00108 0.00081 2.12489 D147 -2.71669 0.00007 0.00151 0.00152 0.00302 -2.71366 D148 1.45381 0.00019 0.00197 0.00162 0.00360 1.45741 D149 -0.66005 -0.00015 0.00138 0.00123 0.00261 -0.65744 D150 1.44802 -0.00007 0.00133 0.00140 0.00273 1.45075 D151 -0.66466 0.00005 0.00180 0.00150 0.00330 -0.66136 D152 -2.77853 -0.00029 0.00120 0.00111 0.00231 -2.77622 D153 -0.58656 0.00004 0.00162 0.00191 0.00353 -0.58303 D154 -2.69924 0.00016 0.00208 0.00202 0.00410 -2.69514 D155 1.47008 -0.00018 0.00149 0.00162 0.00311 1.47319 D156 -1.39145 0.00001 0.00239 -0.00056 0.00183 -1.38962 D157 0.63882 0.00003 0.00202 -0.00097 0.00104 0.63987 D158 2.77292 0.00003 0.00219 -0.00113 0.00107 2.77398 D159 -2.97744 -0.00022 -0.00391 -0.01253 -0.01644 -2.99388 D160 0.42666 -0.00008 -0.00206 -0.00502 -0.00709 0.41957 D161 -0.81456 -0.00025 -0.00410 -0.01321 -0.01730 -0.83187 D162 2.58954 -0.00011 -0.00224 -0.00570 -0.00795 2.58159 D163 1.22386 -0.00024 -0.00417 -0.01288 -0.01705 1.20680 D164 -1.65523 -0.00011 -0.00232 -0.00537 -0.00770 -1.66293 D165 1.68089 -0.00008 0.00015 -0.00029 -0.00014 1.68075 D166 -0.38043 -0.00005 0.00005 -0.00032 -0.00027 -0.38070 D167 -2.55026 -0.00012 0.00015 -0.00033 -0.00017 -2.55043 D168 3.09205 0.00007 0.00005 0.00338 0.00343 3.09548 D169 -0.11645 0.00008 -0.00211 0.01296 0.01085 -0.10560 D170 -1.08819 -0.00000 -0.00027 0.00249 0.00222 -1.08597 D171 1.98649 0.00000 -0.00243 0.01207 0.00964 1.99614 D172 1.01220 0.00002 -0.00029 0.00271 0.00241 1.01462 D173 -2.19629 0.00003 -0.00245 0.01229 0.00983 -2.18646 D174 1.73391 -0.00010 -0.00261 0.00143 -0.00118 1.73273 D175 -0.30095 -0.00003 -0.00246 0.00211 -0.00035 -0.30130 D176 -2.50492 -0.00008 -0.00257 0.00180 -0.00077 -2.50569 D177 2.73378 -0.00040 0.00166 -0.00121 0.00046 2.73423 D178 0.68507 -0.00023 0.00202 -0.00092 0.00110 0.68617 D179 -1.47514 -0.00048 0.00156 -0.00046 0.00110 -1.47404 D180 -2.02990 0.00015 -0.00246 -0.00951 -0.01197 -2.04187 D181 0.03975 -0.00009 -0.00256 -0.01024 -0.01280 0.02695 D182 2.16051 0.00034 -0.00209 -0.00943 -0.01152 2.14899 D183 2.75004 0.00003 -0.00062 -0.00086 -0.00148 2.74856 D184 0.51842 -0.00000 -0.00047 -0.00127 -0.00174 0.51668 D185 -1.68998 -0.00003 -0.00042 -0.00113 -0.00155 -1.69153 D186 -1.59168 0.00004 0.00088 0.00449 0.00537 -1.58631 D187 0.63453 0.00006 0.00069 0.00468 0.00536 0.63989 D188 2.84710 0.00009 0.00066 0.00456 0.00522 2.85232 D189 1.25977 0.00001 -0.00054 -0.00267 -0.00321 1.25656 D190 -0.99028 -0.00017 -0.00132 -0.00283 -0.00414 -0.99442 D191 -2.83754 0.00018 -0.00089 -0.00271 -0.00360 -2.84115 D192 -0.36670 -0.00012 -0.00275 0.01091 0.00816 -0.35855 D193 -2.64618 0.00032 -0.00223 0.01139 0.00916 -2.63702 D194 1.77756 -0.00056 -0.00214 0.01105 0.00891 1.78646 D195 -3.03898 0.00001 0.00008 -0.00101 -0.00093 -3.03990 D196 -1.17101 -0.00001 0.00026 -0.00102 -0.00076 -1.17177 D197 1.04152 0.00001 0.00021 -0.00088 -0.00068 1.04084 D198 1.71115 0.00015 -0.00192 0.00333 0.00140 1.71255 D199 -0.57724 -0.00011 -0.00227 0.00269 0.00043 -0.57681 D200 -2.76919 0.00028 -0.00246 0.00335 0.00089 -2.76830 D201 2.73270 -0.00024 -0.00213 0.00279 0.00066 2.73336 D202 0.46671 0.00015 -0.00162 0.00350 0.00187 0.46858 D203 -1.75906 -0.00071 -0.00191 0.00223 0.00031 -1.75875 D204 -2.62669 -0.00019 -0.00053 -0.00439 -0.00493 -2.63162 D205 -0.41930 0.00002 -0.00118 -0.00356 -0.00473 -0.42403 D206 1.74879 -0.00046 -0.00082 -0.00392 -0.00474 1.74405 D207 -3.05804 0.00018 0.00328 0.00863 0.01191 -3.04613 D208 -0.86230 -0.00015 0.00352 0.00812 0.01164 -0.85067 D209 1.42062 0.00061 0.00350 0.00890 0.01240 1.43303 Item Value Threshold Converged? Maximum Force 0.001257 0.002500 YES RMS Force 0.000177 0.001667 YES Maximum Displacement 0.096557 0.010000 NO RMS Displacement 0.016019 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.071703 -4.286624 -4.032491 2 1 0 -1.782541 -0.677235 1.296857 3 1 0 7.478276 0.553746 3.323741 4 1 0 5.262912 0.898802 2.374834 5 1 0 6.084937 -1.589783 -0.899745 6 1 0 9.162123 -0.246441 1.558055 7 1 0 8.557560 -1.641331 2.427924 8 1 0 -5.748992 1.300248 0.935162 9 1 0 2.852914 0.896198 2.554603 10 1 0 -4.031352 -0.327315 1.364305 11 1 0 3.503001 -1.351167 2.010998 12 1 0 -4.894238 1.879522 -1.670814 13 1 0 1.865579 1.162549 -0.324267 14 1 0 -4.370588 -1.412146 -1.479228 15 1 0 4.111545 -0.712513 -0.709039 16 1 0 -4.322235 3.357936 0.215170 17 1 0 -3.200374 2.150378 0.893152 18 1 0 3.261272 3.318337 1.279990 19 1 0 1.518741 3.018646 1.527257 20 1 0 1.899478 -4.386435 -2.022048 21 1 0 1.850377 -3.284681 -0.677993 22 1 0 10.378844 -3.032765 -0.664887 23 1 0 10.244383 -1.952455 0.667510 24 1 0 -7.250886 0.070314 -0.162596 25 1 0 0.407024 0.705072 1.353866 26 1 0 1.310723 -1.559765 0.762400 27 6 0 -1.702195 -3.819430 -3.122107 28 6 0 -1.624603 -1.365206 0.479820 29 6 0 -0.741140 -2.749977 -0.885790 30 6 0 -2.012972 -2.490222 -1.392588 31 6 0 0.080708 -3.599915 -1.662645 32 6 0 7.208871 0.045094 2.402794 33 6 0 5.983450 0.242103 1.902801 34 6 0 6.437060 -1.151353 0.027904 35 6 0 7.696694 -1.411190 0.444635 36 6 0 8.500078 -2.298634 -0.430060 37 6 0 8.243811 -0.835727 1.740955 38 6 0 -5.446154 0.708259 0.059642 39 6 0 2.332239 0.496595 1.671032 40 6 0 -4.655110 -0.554763 0.493510 41 6 0 3.073293 -0.770147 1.183995 42 6 0 -4.401126 1.450967 -0.793798 43 6 0 2.555592 1.445550 0.483265 44 6 0 -3.793002 -0.855211 -0.736596 45 6 0 4.186592 -0.198593 0.254726 46 6 0 -3.643479 2.536927 -0.030588 47 6 0 2.353415 2.908310 0.830755 48 7 0 -2.556412 -2.990914 -2.504379 49 7 0 -0.447584 -4.140283 -2.780994 50 7 0 -0.526236 -2.043005 0.288487 51 7 0 -2.587442 -1.592186 -0.494385 52 7 0 5.547048 -0.355022 0.711388 53 7 0 1.355866 -3.894548 -1.326106 54 7 0 9.785994 -2.558503 0.002831 55 8 0 -7.070010 -3.240432 1.884913 56 8 0 -5.911195 -1.434884 3.212394 57 8 0 -1.171170 1.564983 -2.307612 58 8 0 1.238373 5.632511 -1.595074 59 8 0 8.067898 -2.816143 -1.459949 60 8 0 -7.768945 -0.756069 1.488647 61 8 0 -0.731132 1.733537 0.285027 62 8 0 0.118314 5.063327 0.719245 63 8 0 -3.457898 0.448629 -1.247129 64 8 0 3.905418 1.200972 0.095793 65 8 0 -6.544855 0.398281 -0.757946 66 8 0 0.985036 0.268203 2.010869 67 8 0 2.222104 -1.567205 0.385796 68 8 0 -5.437797 -1.718852 0.783040 69 8 0 -2.613179 3.115698 -0.850897 70 8 0 2.090091 3.686692 -0.369946 71 8 0 -0.232852 3.636546 -1.449090 72 15 0 -6.661603 -1.694257 1.815715 73 15 0 -1.163475 2.418759 -0.963010 74 15 0 0.766698 4.557232 -0.505685 75 1 0 -7.812633 -3.438814 1.289540 76 1 0 -6.525876 -1.138206 3.905012 77 1 0 -1.917220 0.926484 -2.267115 78 1 0 0.758277 6.467704 -1.467983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0807338 0.0300557 0.0251116 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7625.7122840599 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65156949 A.U. after 10 cycles Convg = 0.4182D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001168606 RMS 0.000160655 Step number 92 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.90D-01 RLast= 6.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.27900 0.00162 0.00217 0.00296 0.00358 Eigenvalues --- 0.00429 0.00507 0.00698 0.00793 0.00857 Eigenvalues --- 0.00983 0.01085 0.01141 0.01308 0.01468 Eigenvalues --- 0.01576 0.01759 0.01898 0.01971 0.02070 Eigenvalues --- 0.02134 0.02230 0.02250 0.02312 0.02337 Eigenvalues --- 0.02403 0.02456 0.02562 0.02598 0.02619 Eigenvalues --- 0.02678 0.02745 0.02901 0.02928 0.03024 Eigenvalues --- 0.03182 0.03297 0.03563 0.03653 0.03739 Eigenvalues --- 0.03821 0.03964 0.04154 0.04301 0.04544 Eigenvalues --- 0.04731 0.04843 0.04943 0.05020 0.05059 Eigenvalues --- 0.05148 0.05311 0.05317 0.05428 0.05483 Eigenvalues --- 0.05678 0.05742 0.05786 0.05815 0.05879 Eigenvalues --- 0.06042 0.06106 0.06212 0.06370 0.06525 Eigenvalues --- 0.06886 0.07117 0.07164 0.07275 0.07643 Eigenvalues --- 0.08159 0.08497 0.08622 0.08771 0.08855 Eigenvalues --- 0.10004 0.10361 0.11078 0.11141 0.11899 Eigenvalues --- 0.11998 0.12141 0.12835 0.13646 0.14175 Eigenvalues --- 0.14367 0.14609 0.14777 0.15141 0.15252 Eigenvalues --- 0.15406 0.15540 0.15751 0.15877 0.15957 Eigenvalues --- 0.15979 0.15999 0.16000 0.16007 0.16025 Eigenvalues --- 0.16059 0.16088 0.16171 0.16494 0.16564 Eigenvalues --- 0.16853 0.17241 0.17474 0.17948 0.18652 Eigenvalues --- 0.19148 0.19506 0.20120 0.20183 0.20557 Eigenvalues --- 0.20705 0.21009 0.21336 0.21574 0.21896 Eigenvalues --- 0.22284 0.22514 0.22705 0.23229 0.23454 Eigenvalues --- 0.23540 0.23677 0.24024 0.24534 0.24894 Eigenvalues --- 0.24977 0.25105 0.25176 0.25250 0.25501 Eigenvalues --- 0.25621 0.25869 0.26341 0.27020 0.27262 Eigenvalues --- 0.27700 0.27904 0.28212 0.29053 0.29573 Eigenvalues --- 0.30084 0.33804 0.33908 0.33993 0.34075 Eigenvalues --- 0.34152 0.34216 0.34248 0.34302 0.34321 Eigenvalues --- 0.34341 0.34395 0.34456 0.34506 0.34524 Eigenvalues --- 0.34714 0.34930 0.36530 0.36634 0.37369 Eigenvalues --- 0.38568 0.38777 0.39624 0.39853 0.40064 Eigenvalues --- 0.40756 0.41621 0.42715 0.43074 0.43751 Eigenvalues --- 0.44265 0.44404 0.45413 0.48214 0.48451 Eigenvalues --- 0.48570 0.48947 0.49526 0.50363 0.50652 Eigenvalues --- 0.50881 0.50988 0.51294 0.51774 0.52734 Eigenvalues --- 0.53017 0.53297 0.53474 0.55296 0.55478 Eigenvalues --- 0.55689 0.56292 0.56938 0.57639 0.57708 Eigenvalues --- 0.60585 0.61030 0.61183 0.61779 0.62443 Eigenvalues --- 0.63992 0.65801 0.72037 0.73885 0.76427 Eigenvalues --- 0.76780 0.77106 0.78538 0.82047 0.87112 Eigenvalues --- 0.93702 0.94179 0.95344 0.95593 0.98728 Eigenvalues --- 0.99456 1.00088 1.00349 1.00913 1.01634 Eigenvalues --- 1.93307 5.19598 19.317261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.278999 Eigenvector: 1 R1 0.00317 R2 0.00124 R3 0.00349 R4 0.00590 R5 -0.00182 R6 -0.00763 R7 0.00132 R8 -0.01288 R9 0.00812 R10 0.00025 R11 -0.01110 R12 -0.00058 R13 0.00024 R14 -0.00050 R15 0.00472 R16 -0.00341 R17 -0.00305 R18 0.00454 R19 -0.00153 R20 -0.00140 R21 0.00392 R22 0.01188 R23 0.01314 R24 -0.00209 R25 0.00806 R26 0.02051 R27 0.00190 R28 -0.00583 R29 -0.00506 R30 -0.00595 R31 -0.00293 R32 0.00923 R33 0.01964 R34 -0.00598 R35 0.01293 R36 0.00148 R37 -0.00581 R38 -0.00449 R39 -0.00550 R40 0.01723 R41 0.00428 R42 0.00495 R43 -0.00576 R44 0.00123 R45 0.02964 R46 -0.00280 R47 -0.03072 R48 0.01925 R49 0.01398 R50 0.01409 R51 -0.00190 R52 0.04711 R53 -0.00793 R54 0.03861 R55 0.00275 R56 -0.02100 R57 0.00283 R58 -0.00024 R59 0.02052 R60 0.01846 R61 -0.00205 R62 -0.01619 R63 0.00884 R64 -0.02586 R65 0.07105 R66 -0.02050 R67 -0.00110 R68 0.00002 R69 0.00645 R70 0.00741 R71 0.00536 R72 0.01404 R73 0.03167 R74 0.01202 R75 0.00526 R76 -0.01068 R77 0.00507 R78 -0.04568 R79 -0.00778 R80 0.06258 R81 0.02066 R82 -0.10157 A1 0.00204 A2 0.00181 A3 -0.00318 A4 0.01183 A5 -0.01349 A6 0.00271 A7 -0.00640 A8 -0.01140 A9 0.02040 A10 0.00850 A11 0.00607 A12 -0.01465 A13 -0.00229 A14 0.01761 A15 -0.01544 A16 -0.00994 A17 0.00024 A18 0.00985 A19 0.00546 A20 -0.00703 A21 0.00199 A22 -0.01310 A23 0.01247 A24 0.00067 A25 -0.00304 A26 0.00841 A27 -0.00527 A28 -0.00554 A29 0.00922 A30 -0.00353 A31 0.00038 A32 0.01396 A33 -0.00388 A34 -0.00530 A35 0.00475 A36 -0.00919 A37 0.01091 A38 0.01432 A39 -0.00886 A40 -0.00569 A41 -0.01810 A42 0.00828 A43 -0.01148 A44 -0.01900 A45 0.04190 A46 0.01301 A47 0.00251 A48 -0.03077 A49 -0.01544 A50 -0.01891 A51 -0.01010 A52 0.01806 A53 0.03727 A54 -0.01158 A55 -0.00156 A56 0.01343 A57 -0.00034 A58 0.02156 A59 -0.02463 A60 -0.00745 A61 0.00148 A62 -0.01401 A63 0.00536 A64 -0.00701 A65 0.00223 A66 0.01327 A67 0.01808 A68 0.01002 A69 0.00508 A70 0.00823 A71 -0.01569 A72 -0.02602 A73 0.01323 A74 0.00184 A75 -0.02383 A76 -0.05454 A77 0.00251 A78 0.06145 A79 0.00932 A80 0.01487 A81 -0.00171 A82 0.00869 A83 -0.02291 A84 -0.00846 A85 -0.00333 A86 0.01056 A87 -0.04320 A88 0.01782 A89 0.00530 A90 0.00937 A91 -0.00209 A92 -0.02104 A93 0.04660 A94 0.04501 A95 -0.02077 A96 -0.04809 A97 -0.00057 A98 0.00545 A99 0.00459 A100 -0.00267 A101 0.01434 A102 -0.01183 A103 -0.01135 A104 -0.01827 A105 0.03158 A106 0.00976 A107 -0.00039 A108 0.01583 A109 0.01623 A110 0.00834 A111 0.01447 A112 -0.00717 A113 -0.00694 A114 0.01347 A115 -0.00653 A116 -0.00169 A117 0.03863 A118 -0.03035 A119 0.02177 A120 -0.07166 A121 0.00259 A122 0.03348 A123 -0.06982 A124 -0.04044 A125 -0.01878 A126 -0.00087 A127 0.01871 A128 0.01334 A129 -0.00290 A130 -0.01000 A131 0.00889 A132 -0.02377 A133 -0.01883 A134 0.03550 A135 -0.03307 A136 0.02666 A137 -0.01242 A138 0.03843 A139 0.02104 A140 -0.00126 A141 0.06105 A142 -0.11623 D1 -0.02381 D2 0.03173 D3 0.02486 D4 -0.03051 D5 -0.01666 D6 0.04416 D7 0.04136 D8 0.04429 D9 -0.01829 D10 -0.01536 D11 -0.01769 D12 -0.00435 D13 0.03006 D14 0.04341 D15 0.01966 D16 0.03627 D17 -0.03993 D18 -0.02333 D19 -0.05403 D20 0.00318 D21 -0.00608 D22 -0.02224 D23 -0.01597 D24 -0.01439 D25 -0.00266 D26 -0.00108 D27 0.00130 D28 -0.01453 D29 -0.04102 D30 0.01232 D31 -0.02427 D32 0.02907 D33 -0.00386 D34 0.01299 D35 -0.01547 D36 0.00138 D37 -0.02331 D38 -0.01786 D39 -0.02172 D40 -0.01178 D41 -0.00633 D42 -0.01019 D43 0.02129 D44 0.06092 D45 0.00541 D46 0.04504 D47 -0.02361 D48 -0.03257 D49 0.00051 D50 -0.00846 D51 0.02174 D52 -0.01614 D53 -0.00178 D54 -0.03965 D55 0.02175 D56 0.02671 D57 0.03086 D58 0.03583 D59 0.00465 D60 0.00364 D61 0.01347 D62 -0.00491 D63 -0.00591 D64 0.00391 D65 -0.03929 D66 0.04367 D67 -0.04437 D68 0.03859 D69 -0.01594 D70 0.00329 D71 -0.01383 D72 0.00238 D73 0.02160 D74 0.00448 D75 0.00111 D76 0.02034 D77 0.00322 D78 0.00307 D79 -0.01898 D80 -0.00514 D81 -0.01283 D82 -0.03488 D83 -0.02104 D84 0.00702 D85 -0.01503 D86 -0.00120 D87 0.04001 D88 0.03355 D89 0.02208 D90 -0.00812 D91 -0.03674 D92 -0.02875 D93 -0.02764 D94 -0.05625 D95 -0.04827 D96 -0.05508 D97 -0.08370 D98 -0.07571 D99 0.05033 D100 0.08166 D101 0.04421 D102 0.06422 D103 0.09554 D104 0.05809 D105 0.06879 D106 0.10011 D107 0.06267 D108 0.19110 D109 0.20816 D110 0.20506 D111 0.02678 D112 0.05432 D113 0.00662 D114 0.01010 D115 0.03764 D116 -0.01006 D117 0.05741 D118 0.08495 D119 0.03725 D120 0.01786 D121 0.01907 D122 -0.01750 D123 0.04932 D124 0.01731 D125 0.04012 D126 0.06719 D127 0.03518 D128 0.05799 D129 0.04637 D130 0.01435 D131 0.03716 D132 -0.04289 D133 -0.02210 D134 -0.03137 D135 -0.09643 D136 -0.08164 D137 -0.05554 D138 -0.08264 D139 -0.06785 D140 -0.04175 D141 -0.09014 D142 -0.07535 D143 -0.04925 D144 0.00580 D145 0.01137 D146 0.01187 D147 -0.11625 D148 -0.12923 D149 -0.10135 D150 -0.15234 D151 -0.16532 D152 -0.13745 D153 -0.12020 D154 -0.13318 D155 -0.10530 D156 -0.02047 D157 -0.00556 D158 -0.01910 D159 0.07389 D160 0.07528 D161 0.05446 D162 0.05586 D163 0.06732 D164 0.06871 D165 0.01151 D166 0.00600 D167 0.03636 D168 -0.07921 D169 -0.03981 D170 -0.05034 D171 -0.01094 D172 -0.08098 D173 -0.04159 D174 -0.03789 D175 -0.03520 D176 -0.02586 D177 0.06790 D178 0.09263 D179 0.05999 D180 0.05715 D181 0.06997 D182 0.08142 D183 -0.01877 D184 -0.02065 D185 -0.02144 D186 0.03695 D187 0.02988 D188 0.02326 D189 -0.01242 D190 -0.04710 D191 -0.06317 D192 0.12595 D193 0.10367 D194 0.21095 D195 -0.13209 D196 -0.14751 D197 -0.13896 D198 -0.06296 D199 -0.08253 D200 -0.08086 D201 -0.18338 D202 -0.19930 D203 -0.17794 D204 -0.09038 D205 -0.11100 D206 -0.06642 D207 0.10022 D208 0.13065 D209 0.08009 Cosine: 0.420 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.32275 -0.19677 -0.12598 Cosine: 0.953 > 0.500 Length: 0.938 GDIIS step was calculated using 3 of the last 92 vectors. Iteration 1 RMS(Cart)= 0.00853247 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00004390 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05590 0.00002 -0.00006 0.00003 -0.00003 2.05587 R2 2.04038 0.00004 -0.00003 0.00003 -0.00000 2.04038 R3 2.05229 0.00004 -0.00009 0.00005 -0.00004 2.05226 R4 2.04688 0.00001 -0.00009 -0.00002 -0.00011 2.04677 R5 2.04993 -0.00002 -0.00009 -0.00003 -0.00011 2.04982 R6 2.09070 0.00004 -0.00005 0.00013 0.00007 2.09077 R7 2.08672 -0.00000 -0.00001 -0.00003 -0.00004 2.08668 R8 2.07758 0.00002 -0.00011 0.00002 -0.00009 2.07749 R9 2.07997 0.00005 -0.00012 0.00010 -0.00002 2.07996 R10 2.06931 0.00001 0.00004 0.00006 0.00010 2.06941 R11 2.07540 0.00000 -0.00003 -0.00003 -0.00006 2.07534 R12 2.06662 0.00002 -0.00004 0.00002 -0.00002 2.06660 R13 2.07725 -0.00008 0.00007 -0.00023 -0.00016 2.07709 R14 2.06602 -0.00001 0.00002 -0.00000 0.00002 2.06604 R15 2.06887 -0.00001 0.00005 0.00002 0.00007 2.06894 R16 2.06591 0.00000 -0.00006 0.00001 -0.00005 2.06587 R17 2.06928 0.00002 -0.00002 0.00006 0.00004 2.06932 R18 2.06503 -0.00003 0.00003 -0.00007 -0.00004 2.06499 R19 2.06488 0.00003 0.00006 0.00002 0.00008 2.06496 R20 1.91022 0.00006 -0.00005 0.00008 0.00003 1.91025 R21 1.92393 0.00018 -0.00002 0.00018 0.00016 1.92409 R22 1.91063 -0.00016 0.00008 -0.00023 -0.00016 1.91047 R23 1.90779 -0.00019 0.00010 -0.00029 -0.00019 1.90760 R24 1.85201 0.00001 -0.00005 0.00000 -0.00005 1.85196 R25 1.84827 -0.00001 -0.00002 -0.00002 -0.00004 1.84822 R26 1.86356 0.00022 0.00004 0.00026 0.00029 1.86386 R27 2.53372 0.00001 0.00004 0.00008 0.00012 2.53384 R28 2.53065 -0.00004 -0.00004 -0.00002 -0.00006 2.53058 R29 2.46566 -0.00006 -0.00006 -0.00021 -0.00027 2.46539 R30 2.62370 0.00004 0.00001 0.00032 0.00033 2.62403 R31 2.63335 -0.00012 -0.00001 -0.00008 -0.00009 2.63327 R32 2.67337 0.00001 -0.00005 -0.00021 -0.00026 2.67311 R33 2.62183 0.00002 0.00018 -0.00001 0.00016 2.62200 R34 2.52270 -0.00001 -0.00006 -0.00004 -0.00010 2.52259 R35 2.63429 0.00016 0.00005 0.00035 0.00040 2.63469 R36 2.55064 0.00007 0.00002 0.00010 0.00013 2.55076 R37 2.55365 -0.00000 0.00007 0.00014 0.00021 2.55385 R38 2.52861 0.00002 -0.00000 0.00002 0.00002 2.52862 R39 2.85654 -0.00006 -0.00008 -0.00013 -0.00022 2.85632 R40 2.64998 -0.00004 0.00015 0.00004 0.00019 2.65017 R41 2.55488 0.00006 0.00002 0.00007 0.00009 2.55497 R42 2.60029 -0.00019 -0.00010 -0.00022 -0.00032 2.59997 R43 2.80169 0.00009 -0.00032 0.00022 -0.00010 2.80159 R44 2.87272 -0.00005 0.00007 -0.00010 -0.00003 2.87269 R45 2.61063 -0.00061 0.00060 -0.00085 -0.00025 2.61038 R46 2.32618 0.00004 -0.00002 0.00005 0.00003 2.32621 R47 2.93317 -0.00003 -0.00038 -0.00005 -0.00043 2.93274 R48 2.91046 -0.00014 0.00012 -0.00024 -0.00012 2.91034 R49 2.65349 0.00011 0.00024 0.00026 0.00049 2.65398 R50 2.92206 -0.00009 -0.00008 -0.00045 -0.00053 2.92153 R51 2.90378 0.00021 0.00012 0.00032 0.00044 2.90422 R52 2.66083 0.00007 -0.00009 0.00026 0.00018 2.66101 R53 2.89484 0.00004 0.00016 0.00023 0.00040 2.89523 R54 2.70669 -0.00026 0.00043 -0.00062 -0.00019 2.70650 R55 2.94558 0.00007 0.00022 0.00016 0.00038 2.94596 R56 2.67044 0.00003 -0.00006 0.00040 0.00033 2.67077 R57 2.88815 0.00018 -0.00024 0.00027 0.00003 2.88818 R58 2.73839 0.00010 0.00011 0.00026 0.00038 2.73877 R59 2.86672 -0.00001 -0.00007 -0.00004 -0.00011 2.86661 R60 2.69376 0.00003 0.00008 0.00013 0.00021 2.69397 R61 2.70909 -0.00017 0.00006 -0.00022 -0.00016 2.70893 R62 2.72077 0.00019 -0.00024 0.00019 -0.00005 2.72072 R63 2.72792 -0.00018 -0.00005 -0.00019 -0.00024 2.72768 R64 2.71431 -0.00009 -0.00033 -0.00035 -0.00068 2.71363 R65 2.71845 0.00008 0.00073 -0.00022 0.00051 2.71896 R66 2.74947 0.00040 -0.00003 0.00048 0.00045 2.74992 R67 3.02488 0.00021 -0.00010 0.00018 0.00008 3.02497 R68 1.83733 -0.00001 -0.00010 -0.00005 -0.00015 1.83718 R69 3.03600 -0.00000 -0.00012 -0.00013 -0.00025 3.03575 R70 1.83758 -0.00000 -0.00007 -0.00003 -0.00010 1.83748 R71 3.00992 -0.00007 0.00016 -0.00007 0.00009 3.01001 R72 1.85724 0.00036 0.00019 0.00052 0.00071 1.85795 R73 3.02679 -0.00014 0.00030 -0.00036 -0.00006 3.02673 R74 1.83624 -0.00004 0.00000 -0.00007 -0.00006 1.83618 R75 2.81143 -0.00013 0.00001 -0.00016 -0.00015 2.81128 R76 2.81185 -0.00006 -0.00025 0.00012 -0.00013 2.81172 R77 2.78822 -0.00004 0.00001 -0.00008 -0.00007 2.78815 R78 3.02635 0.00021 -0.00035 0.00032 -0.00003 3.02632 R79 3.04705 0.00010 -0.00014 0.00003 -0.00012 3.04693 R80 3.00439 0.00028 0.00077 0.00011 0.00088 3.00526 R81 3.03849 -0.00080 0.00052 -0.00120 -0.00068 3.03781 R82 3.12621 0.00022 -0.00122 0.00041 -0.00081 3.12540 A1 2.02028 -0.00002 0.00002 -0.00012 -0.00011 2.02018 A2 2.01358 -0.00001 0.00001 -0.00001 -0.00000 2.01358 A3 2.24923 0.00003 -0.00003 0.00014 0.00011 2.24934 A4 2.17135 0.00004 0.00017 0.00016 0.00033 2.17168 A5 2.13376 0.00007 -0.00018 -0.00014 -0.00033 2.13343 A6 1.97791 -0.00010 0.00001 -0.00001 0.00000 1.97792 A7 2.02917 0.00007 0.00007 0.00038 0.00046 2.02963 A8 1.93286 -0.00005 -0.00007 0.00004 -0.00003 1.93282 A9 2.31983 -0.00003 0.00004 -0.00042 -0.00037 2.31946 A10 2.21995 -0.00002 -0.00003 -0.00023 -0.00027 2.21969 A11 1.83575 0.00001 0.00003 -0.00002 0.00002 1.83577 A12 2.22746 0.00001 -0.00000 0.00025 0.00025 2.22771 A13 2.05799 -0.00005 -0.00004 -0.00016 -0.00020 2.05779 A14 2.14412 0.00007 0.00006 0.00007 0.00014 2.14426 A15 2.08105 -0.00002 -0.00002 0.00008 0.00006 2.08111 A16 2.06586 0.00001 -0.00016 0.00000 -0.00015 2.06571 A17 2.06503 -0.00002 0.00006 -0.00007 -0.00001 2.06503 A18 2.15221 0.00001 0.00010 0.00007 0.00017 2.15237 A19 2.13605 0.00002 0.00014 0.00010 0.00024 2.13629 A20 2.00578 -0.00002 -0.00002 -0.00013 -0.00015 2.00563 A21 2.14097 0.00000 -0.00010 0.00003 -0.00007 2.14089 A22 2.08099 -0.00002 0.00007 -0.00016 -0.00008 2.08090 A23 2.03612 0.00001 -0.00007 0.00007 0.00000 2.03612 A24 2.16608 0.00002 -0.00001 0.00009 0.00008 2.16616 A25 2.02423 -0.00001 0.00009 -0.00007 0.00002 2.02425 A26 2.12400 0.00000 0.00002 0.00004 0.00006 2.12405 A27 2.13491 0.00001 -0.00011 0.00003 -0.00008 2.13483 A28 2.01764 -0.00008 0.00001 -0.00019 -0.00018 2.01746 A29 2.15917 0.00004 0.00016 0.00003 0.00020 2.15936 A30 2.10585 0.00004 -0.00017 0.00012 -0.00005 2.10580 A31 1.82926 -0.00001 0.00016 -0.00003 0.00012 1.82939 A32 1.90742 -0.00000 0.00038 -0.00018 0.00019 1.90762 A33 1.93841 0.00001 -0.00024 0.00002 -0.00021 1.93820 A34 1.92544 0.00001 -0.00024 0.00021 -0.00003 1.92541 A35 1.93541 0.00002 -0.00002 0.00004 0.00002 1.93544 A36 1.92573 -0.00003 -0.00002 -0.00006 -0.00008 1.92566 A37 1.93471 0.00004 0.00045 -0.00019 0.00026 1.93497 A38 1.94822 -0.00008 0.00005 -0.00017 -0.00013 1.94809 A39 1.94660 0.00003 -0.00017 -0.00020 -0.00037 1.94623 A40 1.77367 0.00011 0.00008 0.00027 0.00034 1.77401 A41 1.96264 -0.00011 -0.00020 0.00010 -0.00010 1.96255 A42 1.89096 0.00002 -0.00019 0.00025 0.00005 1.89102 A43 1.90028 -0.00002 0.00003 0.00015 0.00018 1.90046 A44 1.90450 -0.00002 -0.00016 -0.00005 -0.00021 1.90429 A45 1.89415 -0.00004 -0.00028 0.00006 -0.00022 1.89393 A46 1.76480 -0.00006 -0.00010 -0.00025 -0.00034 1.76446 A47 1.98414 -0.00000 0.00042 -0.00016 0.00026 1.98441 A48 2.01065 0.00014 0.00009 0.00023 0.00032 2.01097 A49 1.92151 0.00008 0.00073 -0.00029 0.00044 1.92196 A50 1.93771 0.00005 -0.00005 -0.00040 -0.00046 1.93725 A51 1.89582 -0.00001 -0.00025 0.00026 0.00001 1.89583 A52 1.79461 -0.00007 0.00002 0.00044 0.00045 1.79506 A53 2.02567 -0.00004 -0.00015 0.00003 -0.00012 2.02555 A54 1.88646 -0.00000 -0.00030 -0.00007 -0.00037 1.88609 A55 1.96463 -0.00000 0.00005 0.00031 0.00036 1.96499 A56 1.94277 -0.00007 0.00005 0.00018 0.00023 1.94301 A57 1.94187 0.00003 -0.00002 0.00016 0.00014 1.94201 A58 1.80255 0.00006 -0.00013 0.00014 0.00001 1.80256 A59 1.92976 -0.00006 0.00016 -0.00061 -0.00045 1.92931 A60 1.87579 0.00005 -0.00013 -0.00021 -0.00034 1.87545 A61 1.90435 0.00013 0.00007 0.00025 0.00032 1.90467 A62 1.92362 -0.00010 -0.00006 0.00003 -0.00003 1.92359 A63 1.88986 -0.00013 -0.00011 -0.00015 -0.00026 1.88960 A64 1.98482 -0.00025 -0.00012 -0.00026 -0.00038 1.98444 A65 1.85610 -0.00002 -0.00007 0.00039 0.00032 1.85642 A66 1.90184 0.00037 0.00029 -0.00025 0.00004 1.90189 A67 1.89401 0.00008 -0.00024 0.00033 0.00009 1.89410 A68 1.91014 0.00006 0.00035 -0.00003 0.00031 1.91045 A69 1.92895 -0.00002 0.00012 -0.00017 -0.00005 1.92890 A70 1.98127 -0.00003 0.00038 -0.00004 0.00034 1.98161 A71 1.81501 -0.00004 -0.00039 -0.00014 -0.00053 1.81447 A72 1.93254 -0.00006 -0.00024 0.00005 -0.00019 1.93235 A73 1.92628 -0.00003 -0.00005 0.00007 0.00002 1.92630 A74 1.87251 -0.00010 -0.00022 0.00030 0.00008 1.87259 A75 1.92135 0.00004 0.00033 0.00009 0.00043 1.92177 A76 2.02463 0.00011 -0.00018 -0.00065 -0.00083 2.02380 A77 1.81122 -0.00002 0.00002 0.00008 0.00010 1.81131 A78 1.90681 0.00001 0.00015 0.00012 0.00027 1.90708 A79 1.87940 -0.00002 -0.00051 -0.00043 -0.00094 1.87846 A80 1.86734 0.00001 -0.00008 0.00008 0.00001 1.86735 A81 1.92471 0.00002 0.00052 0.00018 0.00070 1.92541 A82 2.03173 0.00001 0.00022 0.00008 0.00030 2.03203 A83 1.85817 -0.00002 -0.00004 -0.00027 -0.00031 1.85786 A84 1.90189 0.00002 -0.00008 0.00036 0.00029 1.90218 A85 1.90361 0.00008 -0.00004 -0.00015 -0.00020 1.90341 A86 1.91568 -0.00051 0.00028 -0.00050 -0.00023 1.91546 A87 1.84493 -0.00011 -0.00034 -0.00007 -0.00040 1.84453 A88 1.95092 0.00013 0.00033 -0.00022 0.00011 1.95104 A89 1.91054 -0.00028 -0.00032 0.00011 -0.00021 1.91034 A90 1.93496 0.00066 0.00005 0.00082 0.00088 1.93583 A91 1.91207 0.00004 -0.00016 -0.00001 -0.00017 1.91190 A92 1.92330 -0.00028 -0.00049 0.00025 -0.00023 1.92307 A93 1.86385 -0.00035 -0.00031 -0.00044 -0.00075 1.86310 A94 1.92323 0.00004 0.00013 0.00027 0.00040 1.92362 A95 1.91109 -0.00015 0.00005 -0.00010 -0.00005 1.91103 A96 1.92938 0.00069 0.00076 0.00001 0.00077 1.93014 A97 1.93490 0.00000 0.00003 -0.00001 0.00002 1.93492 A98 2.07353 -0.00002 0.00003 -0.00009 -0.00006 2.07347 A99 1.83219 0.00014 0.00003 0.00012 0.00015 1.83234 A100 1.84590 0.00000 0.00000 -0.00015 -0.00015 1.84574 A101 2.23660 0.00020 -0.00075 -0.00082 -0.00159 2.23501 A102 2.17592 -0.00021 0.00001 0.00006 0.00004 2.17596 A103 2.05686 -0.00000 0.00006 -0.00010 -0.00004 2.05682 A104 2.11287 -0.00011 0.00001 -0.00033 -0.00032 2.11255 A105 2.11198 0.00011 -0.00000 0.00029 0.00029 2.11227 A106 2.05846 -0.00000 -0.00023 -0.00023 -0.00047 2.05799 A107 2.02874 -0.00004 -0.00011 -0.00018 -0.00029 2.02845 A108 2.07861 0.00002 -0.00033 0.00016 -0.00017 2.07845 A109 2.03774 -0.00005 0.00004 -0.00133 -0.00132 2.03642 A110 2.01207 -0.00005 -0.00021 -0.00119 -0.00143 2.01064 A111 2.11299 0.00004 -0.00002 -0.00070 -0.00075 2.11224 A112 1.94496 0.00001 0.00002 -0.00001 0.00001 1.94497 A113 1.95327 0.00007 0.00015 0.00035 0.00050 1.95377 A114 1.89349 -0.00007 0.00000 -0.00046 -0.00046 1.89303 A115 1.92045 0.00005 -0.00024 0.00035 0.00011 1.92056 A116 1.94332 -0.00007 -0.00001 -0.00013 -0.00014 1.94318 A117 1.89914 0.00004 -0.00016 0.00048 0.00032 1.89946 A118 1.85861 0.00004 -0.00030 -0.00009 -0.00039 1.85822 A119 1.90801 0.00011 0.00003 0.00017 0.00019 1.90820 A120 1.91421 0.00001 0.00025 -0.00023 0.00002 1.91423 A121 2.13583 0.00009 -0.00025 0.00007 -0.00018 2.13565 A122 2.10561 0.00065 -0.00009 0.00075 0.00065 2.10626 A123 2.11069 0.00062 -0.00032 0.00005 -0.00026 2.11043 A124 2.21282 0.00117 -0.00049 0.00100 0.00051 2.21333 A125 1.81063 -0.00002 0.00010 -0.00004 0.00007 1.81069 A126 2.01388 0.00002 -0.00015 0.00013 -0.00002 2.01386 A127 1.78034 -0.00001 0.00012 -0.00008 0.00004 1.78038 A128 2.02302 0.00004 0.00003 0.00032 0.00036 2.02338 A129 1.77841 -0.00005 0.00001 -0.00016 -0.00016 1.77825 A130 2.02273 0.00000 -0.00007 -0.00023 -0.00030 2.02243 A131 2.05175 0.00002 0.00001 -0.00015 -0.00015 2.05160 A132 1.86089 0.00031 0.00027 0.00020 0.00046 1.86135 A133 1.72497 0.00018 -0.00037 0.00060 0.00023 1.72521 A134 1.98446 -0.00010 0.00030 -0.00031 -0.00001 1.98445 A135 2.01991 -0.00001 -0.00004 -0.00058 -0.00062 2.01929 A136 1.78650 -0.00042 -0.00026 0.00045 0.00019 1.78668 A137 2.05307 0.00005 -0.00021 0.00025 0.00004 2.05310 A138 1.75233 -0.00027 -0.00030 -0.00041 -0.00072 1.75161 A139 1.73522 -0.00040 0.00006 0.00042 0.00048 1.73570 A140 2.07457 -0.00014 -0.00013 0.00042 0.00029 2.07485 A141 1.98102 -0.00009 0.00049 -0.00035 0.00014 1.98117 A142 1.82027 0.00087 0.00008 -0.00037 -0.00029 1.81998 D1 3.12491 0.00000 0.00024 0.00003 0.00027 3.12517 D2 -0.03196 0.00000 0.00022 0.00042 0.00064 -0.03132 D3 -3.14126 0.00000 -0.00031 0.00021 -0.00011 -3.14137 D4 0.01555 0.00000 -0.00029 -0.00019 -0.00047 0.01508 D5 -3.10446 0.00002 0.00006 0.00004 0.00010 -3.10436 D6 0.01786 -0.00000 0.00005 0.00052 0.00057 0.01842 D7 3.10571 -0.00005 -0.00016 -0.00038 -0.00054 3.10517 D8 0.19565 0.00004 0.00332 0.00377 0.00708 0.20274 D9 -0.01708 -0.00003 -0.00015 -0.00085 -0.00100 -0.01808 D10 -2.92714 0.00006 0.00333 0.00329 0.00662 -2.92052 D11 0.04390 0.00001 -0.00072 -0.00033 -0.00105 0.04285 D12 -3.09164 -0.00003 -0.00093 -0.00067 -0.00160 -3.09324 D13 3.13743 -0.00000 0.00005 -0.00019 -0.00014 3.13728 D14 0.00188 -0.00005 -0.00017 -0.00052 -0.00069 0.00119 D15 -0.05835 -0.00000 0.00059 0.00057 0.00116 -0.05719 D16 3.09134 -0.00001 0.00050 0.00071 0.00121 3.09255 D17 -3.13855 0.00001 -0.00038 0.00036 -0.00002 -3.13857 D18 0.01115 0.00001 -0.00047 0.00050 0.00003 0.01118 D19 -0.01193 0.00003 0.00008 0.00002 0.00010 -0.01183 D20 3.07079 0.00002 0.00102 0.00023 0.00124 3.07204 D21 -0.00036 -0.00001 0.00032 -0.00013 0.00019 -0.00017 D22 3.13386 0.00004 0.00058 0.00027 0.00085 3.13471 D23 0.00835 0.00004 0.00018 0.00079 0.00097 0.00932 D24 2.92871 0.00003 -0.00327 -0.00332 -0.00660 2.92212 D25 -3.12716 -0.00000 -0.00003 0.00045 0.00042 -3.12674 D26 -0.20679 -0.00002 -0.00348 -0.00366 -0.00715 -0.21394 D27 0.03302 -0.00000 -0.00016 -0.00035 -0.00052 0.03250 D28 -3.11637 0.00000 -0.00007 -0.00050 -0.00057 -3.11694 D29 -2.97439 0.00001 0.00211 0.00038 0.00249 -2.97189 D30 -0.34408 -0.00003 0.00070 -0.00019 0.00051 -0.34357 D31 0.17541 0.00001 0.00202 0.00053 0.00255 0.17796 D32 2.80571 -0.00003 0.00060 -0.00004 0.00056 2.80628 D33 0.01659 0.00002 -0.00005 0.00062 0.00057 0.01715 D34 3.12686 0.00000 0.00072 0.00032 0.00105 3.12790 D35 -3.11062 0.00003 -0.00083 0.00096 0.00013 -3.11048 D36 -0.00035 0.00001 -0.00005 0.00067 0.00062 0.00027 D37 -0.96687 -0.00001 -0.00207 -0.00170 -0.00377 -0.97063 D38 1.03556 -0.00001 -0.00180 -0.00173 -0.00352 1.03203 D39 -3.10309 -0.00000 -0.00200 -0.00157 -0.00357 -3.10666 D40 2.16034 -0.00001 -0.00129 -0.00204 -0.00334 2.15701 D41 -2.12042 -0.00002 -0.00102 -0.00207 -0.00310 -2.12351 D42 0.02412 -0.00001 -0.00123 -0.00191 -0.00314 0.02098 D43 3.08920 -0.00002 0.00181 0.00075 0.00255 3.09175 D44 -0.11006 -0.00002 0.00305 -0.00185 0.00120 -0.10886 D45 -0.02323 -0.00001 0.00108 0.00102 0.00210 -0.02113 D46 3.06070 -0.00001 0.00232 -0.00158 0.00074 3.06144 D47 -0.00189 0.00000 -0.00050 -0.00046 -0.00096 -0.00286 D48 -3.13272 0.00001 -0.00073 0.00001 -0.00072 -3.13344 D49 3.13731 -0.00002 -0.00057 -0.00070 -0.00126 3.13605 D50 0.00649 -0.00000 -0.00079 -0.00023 -0.00102 0.00547 D51 -3.12386 -0.00001 -0.00071 -0.00147 -0.00218 -3.12603 D52 0.07537 -0.00001 -0.00195 0.00115 -0.00080 0.07457 D53 0.02006 0.00000 -0.00064 -0.00124 -0.00188 0.01818 D54 -3.06390 0.00001 -0.00189 0.00138 -0.00050 -3.06440 D55 3.14117 -0.00002 0.00303 -0.00047 0.00255 -3.13947 D56 -0.03536 -0.00005 0.00309 -0.00168 0.00141 -0.03395 D57 -0.01127 -0.00003 0.00326 -0.00095 0.00231 -0.00896 D58 3.09539 -0.00007 0.00332 -0.00215 0.00116 3.09655 D59 -2.14487 0.00002 0.00133 0.00194 0.00327 -2.14160 D60 2.11174 0.00001 0.00129 0.00195 0.00323 2.11497 D61 -0.02696 0.00001 0.00163 0.00169 0.00332 -0.02365 D62 1.00818 0.00004 0.00109 0.00244 0.00353 1.01171 D63 -1.01840 0.00003 0.00105 0.00245 0.00349 -1.01491 D64 3.12609 0.00002 0.00139 0.00219 0.00358 3.12966 D65 -2.97097 0.00002 -0.00079 0.00127 0.00047 -2.97051 D66 -0.35352 -0.00011 -0.00132 -0.00559 -0.00690 -0.36043 D67 0.20440 0.00005 -0.00086 0.00243 0.00157 0.20597 D68 2.82185 -0.00008 -0.00138 -0.00443 -0.00580 2.81605 D69 -0.62735 -0.00002 0.00007 0.00128 0.00135 -0.62600 D70 -2.69315 -0.00007 -0.00021 0.00164 0.00144 -2.69172 D71 1.53475 -0.00000 0.00023 0.00141 0.00164 1.53639 D72 1.44519 -0.00004 0.00037 0.00114 0.00151 1.44669 D73 -0.62061 -0.00009 0.00009 0.00150 0.00159 -0.61902 D74 -2.67589 -0.00002 0.00052 0.00127 0.00180 -2.67410 D75 -2.81975 -0.00000 0.00010 0.00161 0.00171 -2.81804 D76 1.39764 -0.00005 -0.00018 0.00198 0.00180 1.39943 D77 -0.65765 0.00002 0.00025 0.00175 0.00200 -0.65564 D78 -1.78040 0.00000 0.00032 -0.00156 -0.00124 -1.78164 D79 0.37483 -0.00020 0.00021 -0.00152 -0.00131 0.37352 D80 2.46792 0.00010 0.00045 -0.00172 -0.00127 2.46665 D81 2.43992 -0.00007 -0.00027 -0.00141 -0.00167 2.43825 D82 -1.68804 -0.00027 -0.00038 -0.00136 -0.00175 -1.68978 D83 0.40505 0.00003 -0.00014 -0.00156 -0.00170 0.40335 D84 0.36964 -0.00000 -0.00000 -0.00175 -0.00175 0.36789 D85 2.52487 -0.00021 -0.00012 -0.00171 -0.00182 2.52304 D86 -1.66522 0.00009 0.00013 -0.00191 -0.00178 -1.66701 D87 -0.82354 -0.00005 0.00016 -0.00049 -0.00033 -0.82387 D88 1.36238 -0.00007 0.00048 -0.00082 -0.00035 1.36203 D89 -2.97456 0.00001 0.00035 -0.00031 0.00004 -2.97452 D90 0.59897 0.00002 0.00037 0.00186 0.00222 0.60119 D91 -1.49827 0.00007 0.00036 0.00139 0.00175 -1.49652 D92 2.78277 0.00001 0.00050 0.00183 0.00233 2.78510 D93 2.60318 -0.00003 0.00015 0.00174 0.00189 2.60507 D94 0.50593 0.00001 0.00014 0.00128 0.00142 0.50735 D95 -1.49621 -0.00005 0.00029 0.00171 0.00200 -1.49421 D96 -1.51479 0.00010 0.00042 0.00178 0.00220 -1.51260 D97 2.67115 0.00014 0.00041 0.00131 0.00172 2.67287 D98 0.66901 0.00008 0.00056 0.00175 0.00231 0.67131 D99 -2.93095 -0.00006 -0.00108 -0.00026 -0.00134 -2.93229 D100 -0.80318 0.00005 -0.00056 -0.00008 -0.00065 -0.80383 D101 1.29841 -0.00006 -0.00091 -0.00014 -0.00105 1.29736 D102 1.35118 -0.00001 -0.00101 -0.00029 -0.00130 1.34988 D103 -2.80423 0.00011 -0.00049 -0.00012 -0.00061 -2.80484 D104 -0.70264 -0.00000 -0.00084 -0.00017 -0.00101 -0.70365 D105 -0.79586 -0.00004 -0.00151 -0.00005 -0.00156 -0.79742 D106 1.33191 0.00008 -0.00099 0.00012 -0.00087 1.33104 D107 -2.84968 -0.00004 -0.00134 0.00007 -0.00127 -2.85095 D108 2.23492 -0.00005 0.00209 0.00059 0.00269 2.23761 D109 -1.93108 -0.00011 0.00221 0.00072 0.00293 -1.92814 D110 0.09429 -0.00009 0.00246 0.00045 0.00290 0.09720 D111 2.79169 -0.00003 -0.00116 -0.00082 -0.00198 2.78971 D112 0.65784 0.00006 -0.00069 -0.00080 -0.00148 0.65636 D113 -1.43346 -0.00000 -0.00079 -0.00064 -0.00143 -1.43489 D114 -1.43710 0.00005 -0.00032 -0.00110 -0.00143 -1.43853 D115 2.71223 0.00013 0.00015 -0.00107 -0.00093 2.71131 D116 0.62093 0.00007 0.00005 -0.00092 -0.00087 0.62006 D117 0.71407 -0.00004 -0.00064 -0.00086 -0.00150 0.71258 D118 -1.41978 0.00005 -0.00017 -0.00083 -0.00100 -1.42078 D119 2.77211 -0.00001 -0.00027 -0.00067 -0.00094 2.77117 D120 1.25092 -0.00006 -0.00037 -0.00223 -0.00260 1.24832 D121 -0.92443 -0.00013 -0.00103 -0.00208 -0.00311 -0.92755 D122 -2.92828 -0.00001 -0.00075 -0.00261 -0.00336 -2.93163 D123 1.95291 -0.00002 0.00028 -0.00226 -0.00198 1.95093 D124 -0.14236 -0.00001 0.00063 -0.00210 -0.00147 -0.14383 D125 -2.26618 -0.00002 0.00061 -0.00241 -0.00180 -2.26798 D126 -2.21814 -0.00002 0.00029 -0.00172 -0.00143 -2.21956 D127 1.96978 -0.00002 0.00064 -0.00156 -0.00092 1.96886 D128 -0.15404 -0.00002 0.00062 -0.00187 -0.00125 -0.15529 D129 -0.17753 -0.00004 0.00036 -0.00243 -0.00208 -0.17961 D130 -2.27281 -0.00004 0.00070 -0.00227 -0.00157 -2.27437 D131 1.88656 -0.00005 0.00068 -0.00258 -0.00190 1.88466 D132 1.52055 -0.00003 0.00150 -0.00104 0.00046 1.52101 D133 -0.67610 0.00001 0.00132 -0.00110 0.00022 -0.67587 D134 -2.63163 -0.00006 0.00147 -0.00085 0.00061 -2.63101 D135 0.95405 0.00001 0.00029 -0.00039 -0.00011 0.95394 D136 3.06862 -0.00014 0.00064 -0.00108 -0.00044 3.06818 D137 -1.07767 0.00006 0.00050 -0.00049 0.00001 -1.07766 D138 -1.19065 0.00009 0.00033 -0.00056 -0.00023 -1.19087 D139 0.92393 -0.00006 0.00069 -0.00124 -0.00056 0.92337 D140 3.06082 0.00014 0.00055 -0.00066 -0.00011 3.06071 D141 3.02552 0.00002 0.00029 -0.00071 -0.00042 3.02511 D142 -1.14309 -0.00014 0.00065 -0.00139 -0.00075 -1.14384 D143 0.99381 0.00007 0.00051 -0.00081 -0.00030 0.99351 D144 -2.06581 -0.00003 0.00022 0.00064 0.00086 -2.06494 D145 -0.02126 0.00005 0.00021 0.00106 0.00127 -0.01998 D146 2.12489 -0.00005 0.00019 0.00084 0.00103 2.12591 D147 -2.71366 0.00007 0.00161 -0.00223 -0.00062 -2.71428 D148 1.45741 0.00017 0.00204 -0.00256 -0.00052 1.45689 D149 -0.65744 -0.00012 0.00140 -0.00262 -0.00122 -0.65866 D150 1.45075 -0.00006 0.00142 -0.00261 -0.00119 1.44956 D151 -0.66136 0.00004 0.00185 -0.00294 -0.00109 -0.66245 D152 -2.77622 -0.00025 0.00121 -0.00299 -0.00179 -2.77801 D153 -0.58303 0.00005 0.00184 -0.00244 -0.00060 -0.58363 D154 -2.69514 0.00015 0.00227 -0.00277 -0.00050 -2.69564 D155 1.47319 -0.00014 0.00162 -0.00282 -0.00120 1.47199 D156 -1.38962 -0.00004 0.00174 -0.00113 0.00061 -1.38901 D157 0.63987 0.00002 0.00130 -0.00090 0.00040 0.64027 D158 2.77398 -0.00007 0.00138 -0.00100 0.00038 2.77436 D159 -2.99388 -0.00014 -0.00745 -0.00593 -0.01338 -3.00726 D160 0.41957 -0.00008 -0.00333 -0.00101 -0.00435 0.41523 D161 -0.83187 -0.00019 -0.00783 -0.00606 -0.01388 -0.84575 D162 2.58159 -0.00013 -0.00371 -0.00113 -0.00484 2.57675 D163 1.20680 -0.00013 -0.00781 -0.00628 -0.01409 1.19272 D164 -1.66293 -0.00007 -0.00369 -0.00136 -0.00505 -1.66798 D165 1.68075 -0.00012 -0.00000 0.00014 0.00013 1.68089 D166 -0.38070 -0.00009 -0.00011 -0.00003 -0.00014 -0.38084 D167 -2.55043 -0.00022 0.00002 0.00062 0.00064 -2.54979 D168 3.09548 0.00005 0.00108 -0.00035 0.00073 3.09621 D169 -0.10560 0.00005 0.00237 -0.00305 -0.00068 -0.10628 D170 -1.08597 0.00003 0.00051 -0.00079 -0.00028 -1.08625 D171 1.99614 0.00003 0.00179 -0.00349 -0.00170 1.99444 D172 1.01462 0.00001 0.00055 -0.00081 -0.00026 1.01436 D173 -2.18646 0.00001 0.00183 -0.00351 -0.00167 -2.18813 D174 1.73273 -0.00006 -0.00160 0.00111 -0.00049 1.73224 D175 -0.30130 -0.00003 -0.00124 0.00168 0.00044 -0.30086 D176 -2.50569 -0.00003 -0.00143 0.00153 0.00009 -2.50560 D177 2.73423 -0.00050 0.00094 -0.00027 0.00067 2.73490 D178 0.68617 -0.00039 0.00134 -0.00011 0.00123 0.68740 D179 -1.47404 -0.00082 0.00110 -0.00048 0.00063 -1.47341 D180 -2.04187 0.00017 -0.00510 -0.00104 -0.00614 -2.04801 D181 0.02695 -0.00006 -0.00543 -0.00136 -0.00679 0.02016 D182 2.14899 0.00033 -0.00475 -0.00108 -0.00583 2.14315 D183 2.74856 0.00004 -0.00083 -0.00072 -0.00155 2.74701 D184 0.51668 -0.00001 -0.00085 -0.00120 -0.00205 0.51464 D185 -1.69153 -0.00002 -0.00075 -0.00093 -0.00168 -1.69321 D186 -1.58631 0.00003 0.00220 0.00082 0.00302 -1.58329 D187 0.63989 0.00007 0.00210 0.00118 0.00329 0.64318 D188 2.85232 0.00006 0.00204 0.00097 0.00301 2.85533 D189 1.25656 0.00004 -0.00129 0.00149 0.00020 1.25676 D190 -0.99442 -0.00013 -0.00195 0.00187 -0.00009 -0.99451 D191 -2.84115 0.00018 -0.00161 0.00112 -0.00049 -2.84163 D192 -0.35855 -0.00012 0.00126 -0.00379 -0.00253 -0.36108 D193 -2.63702 0.00026 0.00184 -0.00417 -0.00233 -2.63935 D194 1.78646 -0.00050 0.00180 -0.00379 -0.00198 1.78448 D195 -3.03990 0.00003 -0.00040 -0.00131 -0.00171 -3.04162 D196 -1.17177 -0.00000 -0.00025 -0.00142 -0.00167 -1.17344 D197 1.04084 0.00001 -0.00025 -0.00128 -0.00153 1.03931 D198 1.71255 -0.00004 -0.00060 -0.00217 -0.00277 1.70979 D199 -0.57681 -0.00025 -0.00106 -0.00189 -0.00295 -0.57976 D200 -2.76830 0.00010 -0.00101 -0.00130 -0.00231 -2.77061 D201 2.73336 -0.00021 -0.00069 0.00335 0.00266 2.73602 D202 0.46858 0.00006 -0.00004 0.00307 0.00303 0.47161 D203 -1.75875 -0.00050 -0.00069 0.00357 0.00288 -1.75587 D204 -2.63162 -0.00029 -0.00188 -0.00135 -0.00323 -2.63485 D205 -0.42403 -0.00014 -0.00216 -0.00143 -0.00359 -0.42763 D206 1.74405 -0.00057 -0.00199 -0.00184 -0.00383 1.74022 D207 -3.04613 0.00007 0.00547 0.00030 0.00577 -3.04035 D208 -0.85067 -0.00018 0.00551 0.00070 0.00621 -0.84446 D209 1.43303 0.00027 0.00575 0.00070 0.00646 1.43948 Item Value Threshold Converged? Maximum Force 0.001169 0.002500 YES RMS Force 0.000161 0.001667 YES Maximum Displacement 0.058353 0.010000 NO RMS Displacement 0.008542 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.084185 -4.319809 -4.004334 2 1 0 -1.781899 -0.660881 1.290441 3 1 0 7.487259 0.556197 3.316087 4 1 0 5.270250 0.901083 2.370853 5 1 0 6.084203 -1.593935 -0.900627 6 1 0 9.166977 -0.243337 1.544330 7 1 0 8.567568 -1.636797 2.420229 8 1 0 -5.749228 1.308139 0.927919 9 1 0 2.863474 0.901260 2.554948 10 1 0 -4.038045 -0.324819 1.362941 11 1 0 3.507723 -1.348617 2.011327 12 1 0 -4.888738 1.880026 -1.678341 13 1 0 1.868757 1.164854 -0.321767 14 1 0 -4.371680 -1.412041 -1.480075 15 1 0 4.112492 -0.712352 -0.709051 16 1 0 -4.318888 3.361605 0.205457 17 1 0 -3.201019 2.153906 0.889415 18 1 0 3.269563 3.321457 1.276932 19 1 0 1.527057 3.024713 1.527294 20 1 0 1.893056 -4.397573 -2.004615 21 1 0 1.846457 -3.285121 -0.669519 22 1 0 10.374518 -3.044597 -0.668868 23 1 0 10.246611 -1.957131 0.657233 24 1 0 -7.252924 0.080811 -0.169580 25 1 0 0.413286 0.709353 1.361383 26 1 0 1.312337 -1.552332 0.766353 27 6 0 -1.712381 -3.844032 -3.099366 28 6 0 -1.625792 -1.356335 0.479410 29 6 0 -0.745598 -2.752809 -0.876479 30 6 0 -2.019341 -2.499040 -1.381380 31 6 0 0.074496 -3.609878 -1.647076 32 6 0 7.216393 0.047461 2.395636 33 6 0 5.989992 0.244240 1.897938 34 6 0 6.438800 -1.153022 0.024830 35 6 0 7.699126 -1.412981 0.439538 36 6 0 8.499127 -2.304995 -0.433517 37 6 0 8.250174 -0.833433 1.732349 38 6 0 -5.446701 0.713910 0.053869 39 6 0 2.339547 0.501161 1.673537 40 6 0 -4.660271 -0.550732 0.490583 41 6 0 3.077569 -0.766560 1.185328 42 6 0 -4.398562 1.452565 -0.799160 43 6 0 2.560526 1.448656 0.483863 44 6 0 -3.795206 -0.854763 -0.736825 45 6 0 4.190069 -0.196790 0.253675 46 6 0 -3.640851 2.538925 -0.036552 47 6 0 2.360496 2.912062 0.829618 48 7 0 -2.565612 -3.010624 -2.486743 49 7 0 -0.456648 -4.161002 -2.758887 50 7 0 -0.527514 -2.034687 0.290524 51 7 0 -2.592170 -1.593837 -0.489014 52 7 0 5.551130 -0.353989 0.707865 53 7 0 1.350659 -3.901117 -1.310949 54 7 0 9.784510 -2.567290 -0.000928 55 8 0 -7.086451 -3.229334 1.875949 56 8 0 -5.919763 -1.432211 3.207952 57 8 0 -1.164312 1.557167 -2.304168 58 8 0 1.239929 5.631023 -1.600084 59 8 0 8.064381 -2.824975 -1.461100 60 8 0 -7.773715 -0.740943 1.484893 61 8 0 -0.727940 1.734866 0.288343 62 8 0 0.119674 5.062828 0.714348 63 8 0 -3.455873 0.447567 -1.248342 64 8 0 3.909484 1.202439 0.094007 65 8 0 -6.545501 0.405938 -0.764792 66 8 0 0.993145 0.274781 2.018246 67 8 0 2.223254 -1.561725 0.388267 68 8 0 -5.446860 -1.712502 0.778352 69 8 0 -2.607000 3.114877 -0.854848 70 8 0 2.096963 3.690272 -0.371439 71 8 0 -0.225222 3.630634 -1.451092 72 15 0 -6.670941 -1.684841 1.810601 73 15 0 -1.158013 2.415919 -0.962674 74 15 0 0.770334 4.556405 -0.509194 75 1 0 -7.830660 -3.422577 1.280992 76 1 0 -6.533304 -1.136963 3.902115 77 1 0 -1.911357 0.919357 -2.262066 78 1 0 0.755910 6.464414 -1.476345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0807687 0.0300349 0.0250787 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7624.3524556386 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65157741 A.U. after 10 cycles Convg = 0.3694D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000593563 RMS 0.000069746 Step number 93 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.01D-01 RLast= 4.17D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.29068 0.00164 0.00210 0.00286 0.00350 Eigenvalues --- 0.00434 0.00512 0.00700 0.00790 0.00847 Eigenvalues --- 0.00989 0.01079 0.01144 0.01313 0.01463 Eigenvalues --- 0.01585 0.01749 0.01910 0.01971 0.02058 Eigenvalues --- 0.02130 0.02230 0.02249 0.02311 0.02338 Eigenvalues --- 0.02401 0.02454 0.02558 0.02598 0.02619 Eigenvalues --- 0.02649 0.02730 0.02860 0.02923 0.03035 Eigenvalues --- 0.03154 0.03298 0.03564 0.03650 0.03727 Eigenvalues --- 0.03820 0.03976 0.04143 0.04281 0.04532 Eigenvalues --- 0.04724 0.04839 0.04940 0.05014 0.05048 Eigenvalues --- 0.05107 0.05285 0.05319 0.05404 0.05481 Eigenvalues --- 0.05676 0.05741 0.05790 0.05819 0.05901 Eigenvalues --- 0.06038 0.06093 0.06204 0.06359 0.06492 Eigenvalues --- 0.06842 0.07119 0.07159 0.07286 0.07658 Eigenvalues --- 0.08157 0.08512 0.08673 0.08746 0.08825 Eigenvalues --- 0.10007 0.10420 0.11069 0.11136 0.11857 Eigenvalues --- 0.12010 0.12140 0.12856 0.13622 0.14168 Eigenvalues --- 0.14381 0.14608 0.14785 0.15182 0.15252 Eigenvalues --- 0.15384 0.15539 0.15739 0.15874 0.15960 Eigenvalues --- 0.15977 0.15988 0.16000 0.16002 0.16018 Eigenvalues --- 0.16079 0.16088 0.16173 0.16494 0.16558 Eigenvalues --- 0.16855 0.17147 0.17310 0.17956 0.18650 Eigenvalues --- 0.19064 0.19477 0.19873 0.20134 0.20503 Eigenvalues --- 0.20707 0.21026 0.21316 0.21570 0.21888 Eigenvalues --- 0.22276 0.22499 0.22711 0.23230 0.23454 Eigenvalues --- 0.23538 0.23663 0.24024 0.24599 0.24888 Eigenvalues --- 0.24974 0.25117 0.25170 0.25238 0.25474 Eigenvalues --- 0.25665 0.25850 0.26330 0.27008 0.27189 Eigenvalues --- 0.27698 0.27930 0.28188 0.29081 0.29596 Eigenvalues --- 0.29996 0.33783 0.33910 0.33998 0.34073 Eigenvalues --- 0.34138 0.34218 0.34248 0.34302 0.34329 Eigenvalues --- 0.34339 0.34395 0.34458 0.34506 0.34530 Eigenvalues --- 0.34647 0.34856 0.36402 0.36641 0.37325 Eigenvalues --- 0.38407 0.38623 0.39579 0.39847 0.40058 Eigenvalues --- 0.40752 0.41517 0.42860 0.43083 0.43755 Eigenvalues --- 0.44247 0.44315 0.45322 0.48199 0.48457 Eigenvalues --- 0.48568 0.48638 0.49358 0.50200 0.50647 Eigenvalues --- 0.50881 0.50998 0.51299 0.51761 0.52735 Eigenvalues --- 0.52971 0.53278 0.53471 0.55327 0.55447 Eigenvalues --- 0.55790 0.56263 0.56871 0.57506 0.57891 Eigenvalues --- 0.60592 0.60956 0.61174 0.61748 0.62450 Eigenvalues --- 0.63633 0.65649 0.70478 0.74433 0.75703 Eigenvalues --- 0.76749 0.76899 0.77703 0.82546 0.87067 Eigenvalues --- 0.92603 0.94255 0.94430 0.95414 0.98714 Eigenvalues --- 0.99453 1.00114 1.00348 1.01009 1.01154 Eigenvalues --- 1.96852 5.36561 19.309401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.290684 Eigenvector: 1 R1 0.00426 R2 0.00253 R3 0.00554 R4 0.00641 R5 -0.00151 R6 -0.00571 R7 0.00119 R8 -0.01171 R9 0.01078 R10 0.00063 R11 -0.01083 R12 0.00005 R13 -0.00300 R14 -0.00133 R15 0.00463 R16 -0.00320 R17 -0.00202 R18 0.00376 R19 -0.00119 R20 0.00081 R21 0.00886 R22 0.00823 R23 0.00838 R24 -0.00223 R25 0.00785 R26 0.02396 R27 0.00274 R28 -0.00620 R29 -0.00744 R30 -0.00169 R31 -0.00443 R32 0.00725 R33 0.01717 R34 -0.00622 R35 0.01850 R36 0.00353 R37 -0.00677 R38 -0.00475 R39 -0.00738 R40 0.01698 R41 0.00552 R42 0.00020 R43 0.00105 R44 -0.00126 R45 0.01282 R46 -0.00256 R47 -0.02741 R48 0.01181 R49 0.01597 R50 0.01015 R51 0.00275 R52 0.05039 R53 -0.00750 R54 0.02467 R55 0.00487 R56 -0.01491 R57 0.00740 R58 0.00410 R59 0.02106 R60 0.01963 R61 -0.00649 R62 -0.00787 R63 0.00309 R64 -0.02595 R65 0.06463 R66 -0.01168 R67 0.00453 R68 0.00033 R69 0.00732 R70 0.00782 R71 0.00220 R72 0.02334 R73 0.02557 R74 0.01109 R75 0.00193 R76 -0.00733 R77 0.00425 R78 -0.03780 R79 -0.00822 R80 0.06005 R81 -0.00484 R82 -0.09072 A1 0.00076 A2 0.00105 A3 -0.00115 A4 0.01161 A5 -0.01351 A6 0.00297 A7 -0.00245 A8 -0.00918 A9 0.01413 A10 0.00622 A11 0.00502 A12 -0.01130 A13 -0.00389 A14 0.01852 A15 -0.01475 A16 -0.00880 A17 -0.00101 A18 0.00994 A19 0.00598 A20 -0.00774 A21 0.00213 A22 -0.01497 A23 0.01359 A24 0.00143 A25 -0.00436 A26 0.00841 A27 -0.00396 A28 -0.00816 A29 0.00844 A30 -0.00012 A31 -0.00011 A32 0.01208 A33 -0.00279 A34 -0.00447 A35 0.00560 A36 -0.00962 A37 0.00971 A38 0.01316 A39 -0.00887 A40 -0.00498 A41 -0.01810 A42 0.01003 A43 -0.01168 A44 -0.01941 A45 0.04355 A46 0.01254 A47 0.00061 A48 -0.02965 A49 -0.01717 A50 -0.02089 A51 -0.00831 A52 0.01913 A53 0.03749 A54 -0.01117 A55 -0.00182 A56 0.01312 A57 -0.00001 A58 0.02341 A59 -0.02799 A60 -0.00555 A61 0.00525 A62 -0.01396 A63 0.00442 A64 -0.01163 A65 0.00562 A66 0.01182 A67 0.01988 A68 0.01040 A69 0.00426 A70 0.00956 A71 -0.01617 A72 -0.02826 A73 0.01325 A74 0.00331 A75 -0.02358 A76 -0.05634 A77 0.00133 A78 0.06268 A79 0.00843 A80 0.01748 A81 -0.00307 A82 0.00851 A83 -0.02385 A84 -0.00786 A85 -0.00150 A86 0.00524 A87 -0.04399 A88 0.01188 A89 0.00103 A90 0.02398 A91 -0.00301 A92 -0.01989 A93 0.04571 A94 0.04991 A95 -0.02193 A96 -0.05137 A97 -0.00098 A98 0.00376 A99 0.00552 A100 -0.00506 A101 0.01350 A102 -0.00949 A103 -0.01197 A104 -0.02066 A105 0.03479 A106 0.01069 A107 -0.00229 A108 0.01781 A109 0.01397 A110 0.01005 A111 0.01852 A112 -0.00719 A113 -0.00228 A114 0.00879 A115 -0.00108 A116 -0.00512 A117 0.03921 A118 -0.02769 A119 0.02286 A120 -0.07516 A121 0.00938 A122 0.04096 A123 -0.06169 A124 -0.03298 A125 -0.02059 A126 0.00108 A127 0.01810 A128 0.01634 A129 -0.00637 A130 -0.01007 A131 0.01508 A132 -0.02734 A133 -0.00770 A134 0.03170 A135 -0.04625 A136 0.03157 A137 -0.01094 A138 0.04034 A139 0.02180 A140 -0.00044 A141 0.05912 A142 -0.11941 D1 -0.02408 D2 0.03282 D3 0.02584 D4 -0.03087 D5 -0.01778 D6 0.04551 D7 0.04122 D8 0.04784 D9 -0.02080 D10 -0.01418 D11 -0.01731 D12 -0.00514 D13 0.02936 D14 0.04152 D15 0.02011 D16 0.03645 D17 -0.03850 D18 -0.02216 D19 -0.05366 D20 0.00266 D21 -0.00711 D22 -0.02187 D23 -0.01345 D24 -0.01579 D25 -0.00129 D26 -0.00362 D27 0.00074 D28 -0.01483 D29 -0.04424 D30 0.01114 D31 -0.02774 D32 0.02764 D33 -0.00127 D34 0.01415 D35 -0.01213 D36 0.00329 D37 -0.02380 D38 -0.01955 D39 -0.02205 D40 -0.01301 D41 -0.00875 D42 -0.01126 D43 0.01814 D44 0.06057 D45 0.00357 D46 0.04601 D47 -0.02415 D48 -0.03254 D49 -0.00045 D50 -0.00884 D51 0.02240 D52 -0.01806 D53 -0.00070 D54 -0.04116 D55 0.01665 D56 0.02178 D57 0.02518 D58 0.03031 D59 0.00689 D60 0.00530 D61 0.01378 D62 -0.00204 D63 -0.00364 D64 0.00484 D65 -0.04301 D66 0.04487 D67 -0.04817 D68 0.03972 D69 -0.01668 D70 0.00506 D71 -0.01341 D72 0.00015 D73 0.02189 D74 0.00342 D75 0.00132 D76 0.02305 D77 0.00459 D78 0.00291 D79 -0.01950 D80 -0.00790 D81 -0.01148 D82 -0.03389 D83 -0.02229 D84 0.00729 D85 -0.01513 D86 -0.00353 D87 0.03853 D88 0.03049 D89 0.02087 D90 -0.00655 D91 -0.03583 D92 -0.02955 D93 -0.02682 D94 -0.05610 D95 -0.04981 D96 -0.05423 D97 -0.08351 D98 -0.07722 D99 0.05001 D100 0.08404 D101 0.04427 D102 0.06449 D103 0.09851 D104 0.05875 D105 0.07111 D106 0.10514 D107 0.06537 D108 0.19070 D109 0.20745 D110 0.20312 D111 0.02865 D112 0.05552 D113 0.00814 D114 0.00962 D115 0.03649 D116 -0.01089 D117 0.05795 D118 0.08482 D119 0.03744 D120 0.01479 D121 0.01666 D122 -0.02165 D123 0.05023 D124 0.01565 D125 0.03853 D126 0.06876 D127 0.03418 D128 0.05706 D129 0.04581 D130 0.01123 D131 0.03411 D132 -0.04803 D133 -0.02461 D134 -0.03545 D135 -0.09336 D136 -0.08382 D137 -0.05690 D138 -0.08120 D139 -0.07166 D140 -0.04475 D141 -0.08907 D142 -0.07953 D143 -0.05261 D144 0.00087 D145 0.01212 D146 0.00828 D147 -0.11385 D148 -0.12961 D149 -0.10134 D150 -0.15347 D151 -0.16923 D152 -0.14096 D153 -0.12005 D154 -0.13581 D155 -0.10754 D156 -0.02296 D157 -0.00659 D158 -0.02000 D159 0.06952 D160 0.07587 D161 0.05005 D162 0.05641 D163 0.06109 D164 0.06744 D165 0.01083 D166 0.00584 D167 0.03839 D168 -0.08011 D169 -0.03798 D170 -0.05055 D171 -0.00842 D172 -0.08208 D173 -0.03995 D174 -0.03962 D175 -0.03465 D176 -0.02486 D177 0.06246 D178 0.08757 D179 0.05545 D180 0.05985 D181 0.07043 D182 0.08506 D183 -0.01624 D184 -0.02189 D185 -0.02334 D186 0.04008 D187 0.03614 D188 0.02865 D189 -0.01128 D190 -0.04244 D191 -0.06682 D192 0.12541 D193 0.09942 D194 0.20939 D195 -0.13433 D196 -0.15284 D197 -0.14316 D198 -0.05598 D199 -0.07789 D200 -0.06109 D201 -0.17893 D202 -0.19906 D203 -0.17282 D204 -0.10365 D205 -0.11587 D206 -0.08031 D207 0.09663 D208 0.12843 D209 0.07503 Cosine: 0.037 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.80103 -0.87958 -0.33388 0.71669 -0.33750 DIIS coeff's: 0.03323 Cosine: 0.773 > 0.500 Length: 1.658 GDIIS step was calculated using 6 of the last 93 vectors. Iteration 1 RMS(Cart)= 0.00502926 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000762 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05587 0.00003 0.00004 0.00003 0.00008 2.05595 R2 2.04038 0.00003 0.00003 0.00001 0.00004 2.04042 R3 2.05226 0.00006 0.00008 0.00004 0.00012 2.05238 R4 2.04677 0.00004 0.00001 0.00005 0.00006 2.04683 R5 2.04982 0.00003 0.00001 0.00004 0.00005 2.04987 R6 2.09077 0.00003 0.00009 0.00005 0.00014 2.09091 R7 2.08668 -0.00001 0.00001 -0.00005 -0.00004 2.08664 R8 2.07749 0.00003 0.00008 0.00005 0.00013 2.07762 R9 2.07996 0.00003 0.00010 -0.00003 0.00008 2.08003 R10 2.06941 0.00000 0.00003 0.00002 0.00005 2.06946 R11 2.07534 0.00002 0.00001 -0.00003 -0.00002 2.07532 R12 2.06660 0.00002 0.00002 0.00001 0.00003 2.06663 R13 2.07709 -0.00005 -0.00021 -0.00002 -0.00023 2.07686 R14 2.06604 -0.00001 -0.00002 0.00001 -0.00001 2.06602 R15 2.06894 -0.00001 -0.00003 0.00001 -0.00002 2.06892 R16 2.06587 0.00002 0.00002 0.00003 0.00004 2.06591 R17 2.06932 0.00001 0.00007 -0.00003 0.00004 2.06936 R18 2.06499 -0.00002 -0.00007 -0.00001 -0.00008 2.06491 R19 2.06496 0.00002 0.00001 0.00001 0.00002 2.06499 R20 1.91025 0.00006 0.00010 0.00001 0.00011 1.91036 R21 1.92409 0.00013 0.00022 0.00002 0.00025 1.92434 R22 1.91047 -0.00002 -0.00030 0.00016 -0.00014 1.91033 R23 1.90760 -0.00004 -0.00038 0.00018 -0.00020 1.90740 R24 1.85196 0.00001 -0.00000 0.00000 -0.00000 1.85196 R25 1.84822 0.00002 -0.00003 0.00005 0.00002 1.84824 R26 1.86386 0.00002 0.00017 -0.00003 0.00014 1.86400 R27 2.53384 0.00000 0.00006 -0.00002 0.00005 2.53389 R28 2.53058 0.00000 0.00000 0.00000 0.00001 2.53059 R29 2.46539 -0.00004 -0.00014 0.00001 -0.00013 2.46526 R30 2.62403 0.00005 0.00031 -0.00002 0.00028 2.62431 R31 2.63327 -0.00001 -0.00008 -0.00002 -0.00009 2.63317 R32 2.67311 -0.00001 -0.00018 0.00004 -0.00014 2.67296 R33 2.62200 -0.00004 -0.00015 0.00003 -0.00012 2.62187 R34 2.52259 -0.00000 -0.00002 -0.00000 -0.00002 2.52257 R35 2.63469 0.00009 0.00031 0.00003 0.00034 2.63503 R36 2.55076 0.00004 0.00008 0.00004 0.00012 2.55088 R37 2.55385 -0.00004 0.00010 -0.00013 -0.00003 2.55382 R38 2.52862 -0.00000 -0.00000 0.00001 0.00000 2.52862 R39 2.85632 -0.00000 -0.00007 0.00006 -0.00001 2.85631 R40 2.65017 -0.00006 -0.00002 -0.00004 -0.00005 2.65012 R41 2.55497 0.00004 0.00002 0.00001 0.00003 2.55500 R42 2.59997 -0.00008 -0.00015 -0.00004 -0.00019 2.59978 R43 2.80159 0.00009 0.00038 0.00001 0.00039 2.80198 R44 2.87269 -0.00004 -0.00012 -0.00005 -0.00017 2.87252 R45 2.61038 -0.00032 -0.00118 0.00015 -0.00103 2.60936 R46 2.32621 0.00003 0.00006 0.00003 0.00008 2.32630 R47 2.93274 0.00004 0.00015 0.00019 0.00034 2.93308 R48 2.91034 -0.00009 -0.00046 -0.00016 -0.00062 2.90972 R49 2.65398 -0.00001 0.00013 -0.00013 -0.00000 2.65398 R50 2.92153 0.00000 -0.00033 0.00003 -0.00029 2.92124 R51 2.90422 0.00005 0.00031 -0.00012 0.00019 2.90441 R52 2.66101 0.00003 0.00012 -0.00012 0.00000 2.66101 R53 2.89523 -0.00002 0.00020 -0.00007 0.00013 2.89536 R54 2.70650 -0.00024 -0.00077 -0.00002 -0.00079 2.70570 R55 2.94596 0.00001 0.00001 0.00001 0.00002 2.94598 R56 2.67077 0.00006 0.00035 -0.00002 0.00033 2.67110 R57 2.88818 0.00004 0.00035 -0.00010 0.00025 2.88843 R58 2.73877 0.00006 0.00032 0.00005 0.00037 2.73914 R59 2.86661 0.00002 -0.00006 -0.00008 -0.00013 2.86647 R60 2.69397 0.00001 0.00008 0.00003 0.00011 2.69408 R61 2.70893 -0.00005 -0.00014 0.00006 -0.00008 2.70885 R62 2.72072 0.00016 0.00040 -0.00002 0.00038 2.72110 R63 2.72768 -0.00010 -0.00023 -0.00013 -0.00037 2.72732 R64 2.71363 0.00004 -0.00002 0.00017 0.00015 2.71378 R65 2.71896 -0.00010 -0.00053 -0.00002 -0.00055 2.71841 R66 2.74992 0.00013 0.00047 0.00018 0.00065 2.75057 R67 3.02497 0.00019 0.00022 0.00008 0.00030 3.02527 R68 1.83718 0.00006 -0.00001 0.00006 0.00005 1.83723 R69 3.03575 0.00006 -0.00006 0.00001 -0.00005 3.03570 R70 1.83748 0.00004 -0.00002 0.00004 0.00002 1.83750 R71 3.01001 -0.00010 -0.00015 -0.00002 -0.00017 3.00984 R72 1.85795 0.00007 0.00048 -0.00012 0.00036 1.85831 R73 3.02673 -0.00011 -0.00038 -0.00003 -0.00041 3.02632 R74 1.83618 -0.00001 -0.00008 0.00003 -0.00005 1.83612 R75 2.81128 -0.00004 -0.00018 0.00003 -0.00014 2.81113 R76 2.81172 0.00009 0.00019 -0.00001 0.00018 2.81190 R77 2.78815 -0.00001 -0.00005 -0.00000 -0.00006 2.78809 R78 3.02632 0.00021 0.00048 0.00003 0.00051 3.02683 R79 3.04693 0.00004 -0.00004 0.00004 -0.00001 3.04693 R80 3.00526 -0.00010 -0.00015 -0.00007 -0.00023 3.00504 R81 3.03781 -0.00059 -0.00116 -0.00039 -0.00155 3.03626 R82 3.12540 0.00026 0.00063 0.00022 0.00085 3.12625 A1 2.02018 -0.00001 -0.00012 0.00003 -0.00009 2.02008 A2 2.01358 -0.00001 -0.00004 0.00000 -0.00004 2.01354 A3 2.24934 0.00002 0.00016 -0.00003 0.00013 2.24947 A4 2.17168 -0.00001 0.00006 0.00002 0.00007 2.17176 A5 2.13343 0.00000 -0.00010 -0.00002 -0.00012 2.13331 A6 1.97792 0.00001 0.00005 0.00001 0.00005 1.97797 A7 2.02963 0.00002 0.00036 -0.00009 0.00027 2.02990 A8 1.93282 0.00004 0.00011 0.00006 0.00017 1.93300 A9 2.31946 -0.00006 -0.00050 0.00001 -0.00049 2.31897 A10 2.21969 -0.00001 -0.00025 0.00007 -0.00018 2.21950 A11 1.83577 -0.00003 -0.00001 -0.00006 -0.00007 1.83570 A12 2.22771 0.00004 0.00026 -0.00001 0.00026 2.22797 A13 2.05779 -0.00001 -0.00012 0.00003 -0.00009 2.05770 A14 2.14426 -0.00001 0.00001 -0.00001 -0.00000 2.14426 A15 2.08111 0.00002 0.00010 -0.00001 0.00009 2.08120 A16 2.06571 0.00003 0.00008 0.00003 0.00011 2.06582 A17 2.06503 -0.00002 -0.00010 -0.00004 -0.00014 2.06488 A18 2.15237 -0.00001 0.00001 0.00002 0.00003 2.15240 A19 2.13629 -0.00002 0.00000 -0.00001 -0.00001 2.13628 A20 2.00563 -0.00000 -0.00000 0.00001 0.00001 2.00564 A21 2.14089 0.00002 -0.00001 0.00001 -0.00000 2.14089 A22 2.08090 -0.00002 -0.00012 -0.00002 -0.00014 2.08076 A23 2.03612 0.00001 0.00006 0.00004 0.00010 2.03622 A24 2.16616 0.00000 0.00006 -0.00002 0.00004 2.16620 A25 2.02425 0.00000 -0.00010 0.00004 -0.00006 2.02419 A26 2.12405 0.00000 -0.00003 0.00007 0.00004 2.12409 A27 2.13483 -0.00001 0.00013 -0.00011 0.00002 2.13485 A28 2.01746 -0.00004 -0.00010 0.00001 -0.00009 2.01736 A29 2.15936 -0.00001 -0.00010 -0.00005 -0.00015 2.15921 A30 2.10580 0.00005 0.00019 0.00009 0.00028 2.10608 A31 1.82939 -0.00001 -0.00001 -0.00012 -0.00013 1.82925 A32 1.90762 -0.00002 -0.00028 -0.00001 -0.00030 1.90732 A33 1.93820 0.00003 0.00001 0.00009 0.00009 1.93829 A34 1.92541 0.00001 0.00014 0.00009 0.00023 1.92564 A35 1.93544 0.00001 0.00015 0.00001 0.00015 1.93559 A36 1.92566 -0.00002 0.00000 -0.00005 -0.00005 1.92561 A37 1.93497 -0.00003 -0.00029 -0.00017 -0.00046 1.93451 A38 1.94809 -0.00002 -0.00026 -0.00000 -0.00026 1.94783 A39 1.94623 0.00001 -0.00012 0.00006 -0.00006 1.94617 A40 1.77401 0.00004 0.00033 0.00008 0.00041 1.77442 A41 1.96255 0.00000 0.00016 0.00010 0.00026 1.96281 A42 1.89102 -0.00001 0.00023 -0.00007 0.00016 1.89118 A43 1.90046 -0.00001 0.00027 -0.00000 0.00027 1.90072 A44 1.90429 0.00001 0.00007 0.00000 0.00007 1.90436 A45 1.89393 -0.00001 0.00015 -0.00013 0.00003 1.89396 A46 1.76446 -0.00002 -0.00013 -0.00014 -0.00027 1.76419 A47 1.98441 -0.00001 -0.00040 0.00024 -0.00016 1.98425 A48 2.01097 0.00004 0.00004 0.00003 0.00007 2.01104 A49 1.92196 -0.00001 -0.00032 -0.00003 -0.00034 1.92161 A50 1.93725 0.00000 -0.00035 0.00002 -0.00033 1.93692 A51 1.89583 0.00002 0.00034 0.00005 0.00039 1.89622 A52 1.79506 -0.00001 0.00032 0.00010 0.00042 1.79548 A53 2.02555 -0.00002 -0.00006 -0.00007 -0.00013 2.02542 A54 1.88609 0.00002 0.00003 -0.00006 -0.00004 1.88606 A55 1.96499 -0.00001 0.00020 -0.00011 0.00009 1.96508 A56 1.94301 -0.00001 0.00026 0.00006 0.00032 1.94333 A57 1.94201 0.00000 0.00003 0.00006 0.00008 1.94209 A58 1.80256 0.00000 0.00013 -0.00009 0.00003 1.80259 A59 1.92931 0.00001 -0.00054 0.00010 -0.00044 1.92887 A60 1.87545 0.00001 -0.00009 -0.00001 -0.00010 1.87535 A61 1.90467 -0.00001 0.00036 0.00001 0.00037 1.90505 A62 1.92359 0.00001 -0.00014 -0.00028 -0.00042 1.92317 A63 1.88960 0.00003 -0.00014 -0.00006 -0.00020 1.88940 A64 1.98444 -0.00002 -0.00007 0.00013 0.00006 1.98450 A65 1.85642 0.00002 0.00037 0.00007 0.00044 1.85686 A66 1.90189 -0.00002 -0.00037 0.00013 -0.00024 1.90165 A67 1.89410 -0.00003 0.00024 -0.00002 0.00022 1.89432 A68 1.91045 0.00001 -0.00003 0.00010 0.00006 1.91051 A69 1.92890 0.00001 -0.00009 0.00007 -0.00001 1.92889 A70 1.98161 0.00009 -0.00010 0.00008 -0.00002 1.98160 A71 1.81447 0.00002 0.00009 -0.00010 -0.00002 1.81446 A72 1.93235 -0.00010 -0.00010 -0.00013 -0.00023 1.93211 A73 1.92630 0.00001 -0.00000 0.00007 0.00007 1.92637 A74 1.87259 0.00002 0.00011 -0.00009 0.00002 1.87260 A75 1.92177 0.00000 -0.00013 0.00006 -0.00007 1.92171 A76 2.02380 -0.00004 -0.00028 -0.00006 -0.00035 2.02346 A77 1.81131 -0.00000 0.00010 0.00010 0.00020 1.81151 A78 1.90708 0.00001 0.00021 -0.00007 0.00014 1.90723 A79 1.87846 -0.00001 -0.00023 0.00005 -0.00018 1.87828 A80 1.86735 0.00001 0.00013 0.00016 0.00029 1.86764 A81 1.92541 -0.00002 -0.00015 -0.00004 -0.00019 1.92523 A82 2.03203 0.00001 0.00000 0.00014 0.00014 2.03217 A83 1.85786 0.00002 -0.00012 -0.00001 -0.00013 1.85773 A84 1.90218 -0.00001 0.00035 -0.00031 0.00004 1.90222 A85 1.90341 0.00005 -0.00009 0.00011 0.00001 1.90343 A86 1.91546 -0.00010 -0.00032 0.00012 -0.00020 1.91526 A87 1.84453 -0.00008 0.00025 0.00029 0.00054 1.84507 A88 1.95104 -0.00012 -0.00041 0.00005 -0.00036 1.95067 A89 1.91034 -0.00005 0.00012 0.00002 0.00014 1.91048 A90 1.93583 0.00030 0.00048 -0.00056 -0.00008 1.93575 A91 1.91190 -0.00001 0.00006 0.00005 0.00010 1.91201 A92 1.92307 -0.00003 0.00044 -0.00015 0.00029 1.92336 A93 1.86310 0.00001 -0.00031 -0.00021 -0.00051 1.86259 A94 1.92362 0.00011 0.00022 0.00008 0.00031 1.92393 A95 1.91103 0.00001 -0.00028 0.00006 -0.00022 1.91081 A96 1.93014 -0.00008 -0.00016 0.00016 0.00000 1.93015 A97 1.93492 -0.00001 -0.00000 0.00000 -0.00000 1.93492 A98 2.07347 -0.00002 -0.00014 0.00000 -0.00013 2.07334 A99 1.83234 0.00001 0.00004 -0.00004 0.00000 1.83234 A100 1.84574 -0.00003 -0.00020 0.00003 -0.00017 1.84558 A101 2.23501 -0.00007 -0.00063 -0.00012 -0.00074 2.23427 A102 2.17596 0.00009 0.00014 -0.00004 0.00011 2.17607 A103 2.05682 -0.00000 -0.00005 0.00001 -0.00004 2.05679 A104 2.11255 -0.00004 -0.00001 0.00005 0.00003 2.11258 A105 2.11227 0.00004 0.00014 -0.00001 0.00014 2.11241 A106 2.05799 0.00001 -0.00017 0.00022 0.00004 2.05803 A107 2.02845 -0.00001 -0.00020 0.00010 -0.00010 2.02835 A108 2.07845 0.00001 0.00011 0.00012 0.00023 2.07868 A109 2.03642 -0.00003 0.00067 -0.00084 -0.00007 2.03634 A110 2.01064 0.00001 0.00083 -0.00060 0.00032 2.01096 A111 2.11224 -0.00001 0.00133 -0.00102 0.00039 2.11263 A112 1.94497 0.00000 -0.00001 0.00001 -0.00000 1.94497 A113 1.95377 0.00005 0.00045 0.00011 0.00056 1.95433 A114 1.89303 -0.00002 -0.00057 0.00016 -0.00041 1.89262 A115 1.92056 0.00005 0.00034 0.00014 0.00048 1.92104 A116 1.94318 -0.00005 -0.00016 0.00003 -0.00013 1.94305 A117 1.89946 -0.00003 0.00044 -0.00030 0.00014 1.89960 A118 1.85822 0.00006 0.00014 0.00009 0.00023 1.85845 A119 1.90820 0.00003 -0.00002 -0.00013 -0.00016 1.90805 A120 1.91423 0.00007 -0.00028 0.00015 -0.00013 1.91410 A121 2.13565 0.00006 0.00026 0.00002 0.00028 2.13592 A122 2.10626 0.00032 0.00060 -0.00034 0.00026 2.10652 A123 2.11043 0.00030 0.00060 -0.00013 0.00047 2.11090 A124 2.21333 -0.00010 0.00133 0.00037 0.00169 2.21502 A125 1.81069 -0.00002 -0.00008 -0.00006 -0.00014 1.81055 A126 2.01386 0.00002 0.00016 0.00001 0.00017 2.01404 A127 1.78038 -0.00000 -0.00012 0.00007 -0.00005 1.78033 A128 2.02338 0.00003 0.00031 0.00014 0.00045 2.02383 A129 1.77825 -0.00003 -0.00023 -0.00004 -0.00027 1.77799 A130 2.02243 -0.00000 -0.00013 -0.00013 -0.00026 2.02217 A131 2.05160 0.00006 0.00026 0.00002 0.00029 2.05188 A132 1.86135 -0.00005 -0.00029 -0.00062 -0.00091 1.86044 A133 1.72521 0.00019 0.00075 0.00025 0.00100 1.72621 A134 1.98445 0.00001 -0.00029 0.00016 -0.00013 1.98432 A135 2.01929 -0.00016 -0.00059 -0.00029 -0.00088 2.01841 A136 1.78668 -0.00004 0.00028 0.00051 0.00079 1.78747 A137 2.05310 0.00002 0.00015 0.00013 0.00028 2.05338 A138 1.75161 -0.00003 -0.00009 -0.00004 -0.00013 1.75148 A139 1.73570 0.00007 -0.00002 -0.00001 -0.00003 1.73567 A140 2.07485 0.00002 0.00028 -0.00002 0.00026 2.07512 A141 1.98117 -0.00011 -0.00026 -0.00018 -0.00044 1.98073 A142 1.81998 0.00005 -0.00010 0.00013 0.00002 1.82000 D1 3.12517 0.00001 0.00019 -0.00009 0.00009 3.12527 D2 -0.03132 -0.00001 0.00023 -0.00008 0.00015 -0.03117 D3 -3.14137 -0.00000 0.00005 0.00004 0.00009 -3.14127 D4 0.01508 0.00001 0.00000 0.00003 0.00004 0.01511 D5 -3.10436 0.00000 -0.00007 -0.00014 -0.00021 -3.10458 D6 0.01842 -0.00001 0.00032 -0.00006 0.00026 0.01868 D7 3.10517 -0.00003 -0.00030 0.00001 -0.00028 3.10489 D8 0.20274 -0.00002 0.00258 0.00057 0.00315 0.20589 D9 -0.01808 -0.00001 -0.00068 -0.00007 -0.00075 -0.01883 D10 -2.92052 -0.00001 0.00220 0.00049 0.00269 -2.91783 D11 0.04285 0.00002 -0.00005 0.00027 0.00021 0.04306 D12 -3.09324 -0.00000 -0.00009 0.00011 0.00002 -3.09322 D13 3.13728 -0.00002 -0.00054 -0.00005 -0.00059 3.13669 D14 0.00119 -0.00004 -0.00057 -0.00021 -0.00078 0.00041 D15 -0.05719 -0.00001 0.00030 -0.00029 0.00001 -0.05719 D16 3.09255 -0.00001 0.00028 -0.00029 -0.00001 3.09255 D17 -3.13857 0.00004 0.00089 0.00011 0.00100 -3.13757 D18 0.01118 0.00003 0.00087 0.00012 0.00099 0.01216 D19 -0.01183 0.00003 0.00017 0.00017 0.00034 -0.01149 D20 3.07204 -0.00001 -0.00038 -0.00022 -0.00061 3.07143 D21 -0.00017 -0.00001 -0.00019 -0.00008 -0.00027 -0.00045 D22 3.13471 0.00001 -0.00015 0.00011 -0.00004 3.13467 D23 0.00932 0.00003 0.00072 0.00017 0.00088 0.01020 D24 2.92212 0.00000 -0.00217 -0.00038 -0.00255 2.91956 D25 -3.12674 0.00001 0.00069 0.00001 0.00069 -3.12605 D26 -0.21394 -0.00001 -0.00221 -0.00054 -0.00275 -0.21669 D27 0.03250 -0.00000 -0.00029 0.00017 -0.00012 0.03238 D28 -3.11694 0.00000 -0.00028 0.00016 -0.00011 -3.11705 D29 -2.97189 -0.00002 0.00018 -0.00082 -0.00063 -2.97253 D30 -0.34357 -0.00000 -0.00041 0.00013 -0.00028 -0.34385 D31 0.17796 -0.00002 0.00017 -0.00081 -0.00065 0.17731 D32 2.80628 -0.00001 -0.00042 0.00013 -0.00029 2.80599 D33 0.01715 0.00002 0.00077 0.00003 0.00081 0.01796 D34 3.12790 0.00000 0.00041 0.00037 0.00077 3.12868 D35 -3.11048 0.00003 0.00124 -0.00001 0.00123 -3.10925 D36 0.00027 0.00001 0.00087 0.00032 0.00119 0.00146 D37 -0.97063 0.00001 -0.00034 -0.00091 -0.00125 -0.97188 D38 1.03203 -0.00001 -0.00044 -0.00101 -0.00146 1.03058 D39 -3.10666 0.00000 -0.00016 -0.00098 -0.00114 -3.10780 D40 2.15701 0.00000 -0.00081 -0.00086 -0.00167 2.15534 D41 -2.12351 -0.00002 -0.00091 -0.00097 -0.00188 -2.12539 D42 0.02098 -0.00001 -0.00063 -0.00093 -0.00156 0.01942 D43 3.09175 -0.00003 -0.00110 0.00054 -0.00056 3.09118 D44 -0.10886 -0.00003 0.00058 0.00147 0.00205 -0.10681 D45 -0.02113 -0.00001 -0.00076 0.00023 -0.00053 -0.02166 D46 3.06144 -0.00002 0.00093 0.00116 0.00209 3.06353 D47 -0.00286 0.00001 -0.00024 -0.00001 -0.00025 -0.00311 D48 -3.13344 0.00002 0.00003 -0.00032 -0.00029 -3.13373 D49 3.13605 -0.00000 -0.00061 -0.00041 -0.00101 3.13504 D50 0.00547 -0.00000 -0.00034 -0.00071 -0.00105 0.00442 D51 -3.12603 -0.00001 0.00013 -0.00041 -0.00027 -3.12631 D52 0.07457 -0.00000 -0.00154 -0.00134 -0.00289 0.07168 D53 0.01818 0.00001 0.00050 -0.00002 0.00047 0.01865 D54 -3.06440 0.00001 -0.00118 -0.00096 -0.00214 -3.06654 D55 -3.13947 -0.00006 -0.00185 -0.00141 -0.00326 3.14046 D56 -0.03395 -0.00006 -0.00213 -0.00007 -0.00221 -0.03616 D57 -0.00896 -0.00006 -0.00212 -0.00111 -0.00322 -0.01218 D58 3.09655 -0.00006 -0.00240 0.00023 -0.00217 3.09438 D59 -2.14160 0.00002 0.00071 0.00110 0.00181 -2.13979 D60 2.11497 0.00002 0.00064 0.00119 0.00183 2.11680 D61 -0.02365 0.00000 0.00036 0.00110 0.00147 -0.02218 D62 1.01171 0.00002 0.00100 0.00078 0.00177 1.01348 D63 -1.01491 0.00002 0.00092 0.00087 0.00179 -1.01312 D64 3.12966 0.00000 0.00065 0.00078 0.00143 3.13109 D65 -2.97051 0.00003 -0.00275 0.00212 -0.00061 -2.97111 D66 -0.36043 -0.00006 0.00361 -0.00298 0.00061 -0.35981 D67 0.20597 0.00003 -0.00247 0.00083 -0.00162 0.20435 D68 2.81605 -0.00005 0.00389 -0.00427 -0.00040 2.81565 D69 -0.62600 -0.00000 0.00119 0.00056 0.00176 -0.62424 D70 -2.69172 0.00001 0.00157 0.00050 0.00207 -2.68964 D71 1.53639 0.00000 0.00135 0.00055 0.00190 1.53829 D72 1.44669 -0.00001 0.00094 0.00053 0.00147 1.44816 D73 -0.61902 -0.00001 0.00131 0.00047 0.00178 -0.61724 D74 -2.67410 -0.00001 0.00109 0.00052 0.00161 -2.67248 D75 -2.81804 0.00000 0.00146 0.00054 0.00200 -2.81604 D76 1.39943 0.00001 0.00183 0.00048 0.00231 1.40174 D77 -0.65564 0.00001 0.00161 0.00053 0.00214 -0.65350 D78 -1.78164 0.00001 -0.00135 -0.00052 -0.00187 -1.78351 D79 0.37352 -0.00000 -0.00131 -0.00079 -0.00209 0.37142 D80 2.46665 -0.00003 -0.00156 -0.00049 -0.00205 2.46460 D81 2.43825 0.00003 -0.00107 -0.00036 -0.00144 2.43681 D82 -1.68978 0.00002 -0.00103 -0.00063 -0.00166 -1.69145 D83 0.40335 -0.00001 -0.00128 -0.00034 -0.00162 0.40173 D84 0.36789 0.00001 -0.00152 -0.00049 -0.00200 0.36588 D85 2.52304 -0.00000 -0.00147 -0.00076 -0.00223 2.52081 D86 -1.66701 -0.00003 -0.00172 -0.00047 -0.00219 -1.66920 D87 -0.82387 -0.00002 -0.00075 -0.00047 -0.00122 -0.82509 D88 1.36203 -0.00006 -0.00111 -0.00057 -0.00168 1.36035 D89 -2.97452 -0.00000 -0.00050 -0.00046 -0.00096 -2.97548 D90 0.60119 0.00001 0.00145 0.00038 0.00183 0.60302 D91 -1.49652 0.00003 0.00096 0.00042 0.00138 -1.49514 D92 2.78510 0.00001 0.00123 0.00044 0.00167 2.78678 D93 2.60507 0.00001 0.00157 0.00031 0.00188 2.60695 D94 0.50735 0.00003 0.00108 0.00036 0.00144 0.50879 D95 -1.49421 0.00001 0.00135 0.00038 0.00173 -1.49248 D96 -1.51260 0.00004 0.00133 0.00038 0.00171 -1.51089 D97 2.67287 0.00006 0.00084 0.00042 0.00126 2.67413 D98 0.67131 0.00004 0.00110 0.00045 0.00155 0.67287 D99 -2.93229 -0.00004 0.00059 -0.00081 -0.00022 -2.93251 D100 -0.80383 0.00001 0.00066 -0.00064 0.00001 -0.80382 D101 1.29736 -0.00004 0.00054 -0.00083 -0.00029 1.29707 D102 1.34988 -0.00002 0.00032 -0.00074 -0.00041 1.34947 D103 -2.80484 0.00003 0.00039 -0.00057 -0.00019 -2.80502 D104 -0.70365 -0.00002 0.00027 -0.00076 -0.00049 -0.70414 D105 -0.79742 -0.00001 0.00088 -0.00095 -0.00007 -0.79749 D106 1.33104 0.00004 0.00094 -0.00079 0.00015 1.33120 D107 -2.85095 -0.00002 0.00082 -0.00098 -0.00015 -2.85111 D108 2.23761 -0.00007 -0.00106 0.00103 -0.00003 2.23758 D109 -1.92814 -0.00010 -0.00087 0.00109 0.00022 -1.92792 D110 0.09720 -0.00011 -0.00130 0.00111 -0.00020 0.09700 D111 2.78971 -0.00000 -0.00049 -0.00065 -0.00114 2.78857 D112 0.65636 -0.00001 -0.00042 -0.00054 -0.00096 0.65540 D113 -1.43489 0.00000 -0.00059 -0.00049 -0.00108 -1.43597 D114 -1.43853 -0.00002 -0.00084 -0.00062 -0.00146 -1.43999 D115 2.71131 -0.00003 -0.00077 -0.00051 -0.00128 2.71002 D116 0.62006 -0.00001 -0.00094 -0.00046 -0.00140 0.61866 D117 0.71258 -0.00004 -0.00072 -0.00068 -0.00140 0.71117 D118 -1.42078 -0.00005 -0.00065 -0.00057 -0.00122 -1.42200 D119 2.77117 -0.00003 -0.00082 -0.00052 -0.00134 2.76983 D120 1.24832 -0.00003 -0.00171 -0.00054 -0.00225 1.24607 D121 -0.92755 -0.00001 -0.00152 -0.00049 -0.00202 -0.92956 D122 -2.93163 -0.00000 -0.00191 -0.00053 -0.00244 -2.93408 D123 1.95093 -0.00001 -0.00212 0.00029 -0.00183 1.94910 D124 -0.14383 -0.00002 -0.00211 -0.00005 -0.00216 -0.14599 D125 -2.26798 -0.00003 -0.00248 0.00027 -0.00220 -2.27018 D126 -2.21956 -0.00002 -0.00167 0.00014 -0.00154 -2.22110 D127 1.96886 -0.00004 -0.00166 -0.00021 -0.00187 1.96699 D128 -0.15529 -0.00005 -0.00203 0.00011 -0.00191 -0.15720 D129 -0.17961 -0.00001 -0.00226 0.00020 -0.00206 -0.18167 D130 -2.27437 -0.00003 -0.00225 -0.00015 -0.00239 -2.27677 D131 1.88466 -0.00003 -0.00261 0.00018 -0.00244 1.88223 D132 1.52101 -0.00001 -0.00096 -0.00026 -0.00122 1.51979 D133 -0.67587 -0.00001 -0.00084 -0.00023 -0.00107 -0.67695 D134 -2.63101 -0.00002 -0.00068 -0.00016 -0.00084 -2.63185 D135 0.95394 0.00010 -0.00014 0.00041 0.00027 0.95421 D136 3.06818 0.00001 -0.00074 0.00066 -0.00008 3.06810 D137 -1.07766 0.00008 -0.00054 0.00032 -0.00022 -1.07788 D138 -1.19087 0.00011 -0.00045 0.00052 0.00006 -1.19081 D139 0.92337 0.00003 -0.00106 0.00077 -0.00029 0.92308 D140 3.06071 0.00010 -0.00085 0.00043 -0.00043 3.06028 D141 3.02511 0.00012 -0.00062 0.00025 -0.00037 3.02474 D142 -1.14384 0.00004 -0.00122 0.00050 -0.00072 -1.14456 D143 0.99351 0.00011 -0.00102 0.00016 -0.00086 0.99265 D144 -2.06494 -0.00001 0.00023 0.00003 0.00026 -2.06469 D145 -0.01998 0.00001 0.00077 0.00005 0.00082 -0.01917 D146 2.12591 -0.00003 0.00069 0.00032 0.00102 2.12693 D147 -2.71428 0.00013 -0.00131 0.00031 -0.00100 -2.71528 D148 1.45689 0.00009 -0.00182 0.00029 -0.00152 1.45537 D149 -0.65866 0.00006 -0.00151 0.00006 -0.00145 -0.66011 D150 1.44956 0.00010 -0.00153 0.00021 -0.00132 1.44824 D151 -0.66245 0.00007 -0.00203 0.00019 -0.00184 -0.66429 D152 -2.77801 0.00004 -0.00172 -0.00004 -0.00177 -2.77977 D153 -0.58363 0.00008 -0.00151 0.00038 -0.00113 -0.58476 D154 -2.69564 0.00005 -0.00201 0.00036 -0.00165 -2.69729 D155 1.47199 0.00002 -0.00171 0.00013 -0.00157 1.47041 D156 -1.38901 0.00001 -0.00182 0.00086 -0.00096 -1.38998 D157 0.64027 -0.00001 -0.00154 0.00082 -0.00072 0.63955 D158 2.77436 0.00006 -0.00165 0.00078 -0.00088 2.77349 D159 -3.00726 -0.00005 -0.00425 -0.00056 -0.00480 -3.01207 D160 0.41523 -0.00003 -0.00079 0.00009 -0.00070 0.41453 D161 -0.84575 -0.00005 -0.00436 -0.00058 -0.00494 -0.85069 D162 2.57675 -0.00002 -0.00091 0.00007 -0.00084 2.57591 D163 1.19272 -0.00007 -0.00427 -0.00054 -0.00481 1.18791 D164 -1.66798 -0.00005 -0.00082 0.00011 -0.00071 -1.66868 D165 1.68089 0.00000 0.00010 0.00040 0.00051 1.68139 D166 -0.38084 -0.00000 0.00012 0.00023 0.00035 -0.38049 D167 -2.54979 0.00004 0.00028 0.00029 0.00057 -2.54922 D168 3.09621 0.00003 0.00108 -0.00142 -0.00035 3.09587 D169 -0.10628 0.00002 0.00281 -0.00046 0.00235 -0.10393 D170 -1.08625 0.00003 0.00087 -0.00114 -0.00027 -1.08652 D171 1.99444 0.00003 0.00260 -0.00018 0.00243 1.99687 D172 1.01436 0.00005 0.00099 -0.00130 -0.00031 1.01405 D173 -2.18813 0.00004 0.00272 -0.00034 0.00238 -2.18575 D174 1.73224 0.00003 0.00177 -0.00052 0.00125 1.73350 D175 -0.30086 0.00004 0.00219 -0.00055 0.00164 -0.29923 D176 -2.50560 0.00002 0.00205 -0.00053 0.00152 -2.50407 D177 2.73490 -0.00003 -0.00114 -0.00085 -0.00200 2.73291 D178 0.68740 -0.00002 -0.00123 -0.00114 -0.00237 0.68502 D179 -1.47341 -0.00004 -0.00112 -0.00084 -0.00196 -1.47536 D180 -2.04801 0.00004 -0.00193 0.00027 -0.00166 -2.04967 D181 0.02016 0.00003 -0.00218 0.00023 -0.00195 0.01821 D182 2.14315 0.00012 -0.00219 0.00048 -0.00171 2.14145 D183 2.74701 0.00004 -0.00019 0.00044 0.00024 2.74726 D184 0.51464 -0.00000 -0.00065 0.00029 -0.00035 0.51428 D185 -1.69321 -0.00001 -0.00050 0.00040 -0.00010 -1.69331 D186 -1.58329 0.00003 0.00118 0.00103 0.00221 -1.58108 D187 0.64318 0.00006 0.00154 0.00109 0.00263 0.64581 D188 2.85533 0.00005 0.00140 0.00098 0.00238 2.85771 D189 1.25676 0.00007 0.00091 0.00054 0.00145 1.25821 D190 -0.99451 0.00005 0.00137 0.00086 0.00222 -0.99229 D191 -2.84163 0.00005 0.00088 0.00037 0.00125 -2.84038 D192 -0.36108 -0.00009 0.00138 -0.00197 -0.00059 -0.36167 D193 -2.63935 -0.00010 0.00099 -0.00201 -0.00102 -2.64037 D194 1.78448 -0.00016 0.00112 -0.00213 -0.00101 1.78347 D195 -3.04162 0.00006 -0.00031 0.00009 -0.00021 -3.04183 D196 -1.17344 0.00003 -0.00049 0.00004 -0.00045 -1.17389 D197 1.03931 0.00004 -0.00034 0.00011 -0.00024 1.03908 D198 1.70979 0.00019 0.00063 0.00168 0.00231 1.71210 D199 -0.57976 0.00014 0.00075 0.00204 0.00279 -0.57697 D200 -2.77061 0.00036 0.00146 0.00195 0.00341 -2.76720 D201 2.73602 0.00019 0.00337 0.00033 0.00370 2.73972 D202 0.47161 0.00017 0.00306 0.00020 0.00325 0.47487 D203 -1.75587 0.00027 0.00330 0.00034 0.00364 -1.75224 D204 -2.63485 -0.00008 -0.00161 -0.00119 -0.00280 -2.63765 D205 -0.42763 0.00005 -0.00107 -0.00114 -0.00221 -0.42984 D206 1.74022 -0.00007 -0.00159 -0.00073 -0.00232 1.73790 D207 -3.04035 0.00003 0.00083 0.00006 0.00089 -3.03947 D208 -0.84446 0.00005 0.00086 0.00012 0.00098 -0.84348 D209 1.43948 0.00003 0.00096 0.00007 0.00103 1.44051 Item Value Threshold Converged? Maximum Force 0.000594 0.002500 YES RMS Force 0.000070 0.001667 YES Maximum Displacement 0.026079 0.010000 NO RMS Displacement 0.005032 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.095465 -4.327896 -3.999866 2 1 0 -1.780635 -0.656383 1.285588 3 1 0 7.483456 0.553219 3.320911 4 1 0 5.266641 0.895550 2.373909 5 1 0 6.087938 -1.594418 -0.899567 6 1 0 9.165720 -0.238223 1.547812 7 1 0 8.570987 -1.634589 2.422175 8 1 0 -5.744066 1.314134 0.931141 9 1 0 2.863524 0.895588 2.554608 10 1 0 -4.038333 -0.323802 1.363235 11 1 0 3.505166 -1.355054 2.008143 12 1 0 -4.888059 1.882961 -1.677865 13 1 0 1.869781 1.162726 -0.322302 14 1 0 -4.375500 -1.409931 -1.479565 15 1 0 4.114880 -0.715049 -0.709660 16 1 0 -4.313422 3.365073 0.203654 17 1 0 -3.196729 2.156034 0.887283 18 1 0 3.270379 3.316828 1.280207 19 1 0 1.527166 3.021238 1.527288 20 1 0 1.886037 -4.401346 -2.008300 21 1 0 1.842549 -3.285388 -0.675788 22 1 0 10.381022 -3.034975 -0.668018 23 1 0 10.250886 -1.946462 0.656757 24 1 0 -7.253933 0.090483 -0.163128 25 1 0 0.413558 0.705970 1.360295 26 1 0 1.311111 -1.553844 0.760634 27 6 0 -1.721673 -3.850107 -3.096730 28 6 0 -1.626639 -1.353923 0.475918 29 6 0 -0.750283 -2.754053 -0.878521 30 6 0 -2.025123 -2.501360 -1.381053 31 6 0 0.068325 -3.612629 -1.648882 32 6 0 7.214361 0.045495 2.399307 33 6 0 5.987969 0.240480 1.900880 34 6 0 6.440987 -1.153475 0.026498 35 6 0 7.701537 -1.411424 0.441837 36 6 0 8.503687 -2.301691 -0.431382 37 6 0 8.250814 -0.831604 1.735173 38 6 0 -5.445504 0.719225 0.056106 39 6 0 2.339575 0.496670 1.672624 40 6 0 -4.661747 -0.547850 0.491211 41 6 0 3.076868 -0.770675 1.182833 42 6 0 -4.397617 1.455189 -0.798962 43 6 0 2.561218 1.445324 0.483869 44 6 0 -3.797850 -0.853308 -0.736748 45 6 0 4.191000 -0.200196 0.253550 46 6 0 -3.636914 2.541149 -0.038502 47 6 0 2.361823 2.908398 0.831080 48 7 0 -2.573753 -3.015544 -2.484025 49 7 0 -0.465127 -4.166217 -2.758438 50 7 0 -0.528991 -2.032840 0.285892 51 7 0 -2.595933 -1.594177 -0.489124 52 7 0 5.551135 -0.357368 0.709904 53 7 0 1.345203 -3.902933 -1.314732 54 7 0 9.790101 -2.558576 -0.000348 55 8 0 -7.092557 -3.222302 1.876368 56 8 0 -5.917291 -1.431837 3.209735 57 8 0 -1.162419 1.554960 -2.306762 58 8 0 1.245699 5.626842 -1.602590 59 8 0 8.069553 -2.823592 -1.458303 60 8 0 -7.773254 -0.730779 1.492371 61 8 0 -0.726035 1.732650 0.285981 62 8 0 0.122122 5.062538 0.711192 63 8 0 -3.456796 0.448522 -1.248957 64 8 0 3.910317 1.199140 0.094260 65 8 0 -6.547342 0.414772 -0.759783 66 8 0 0.993029 0.270363 2.016829 67 8 0 2.222263 -1.562960 0.382910 68 8 0 -5.450875 -1.707514 0.778438 69 8 0 -2.603199 3.113991 -0.858638 70 8 0 2.101155 3.688542 -0.369764 71 8 0 -0.219960 3.626731 -1.452283 72 15 0 -6.672743 -1.678698 1.813688 73 15 0 -1.154682 2.413924 -0.965519 74 15 0 0.774764 4.554336 -0.510518 75 1 0 -7.838728 -3.412009 1.282689 76 1 0 -6.528118 -1.138437 3.907085 77 1 0 -1.911697 0.919468 -2.264818 78 1 0 0.761174 6.460349 -1.481862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0807983 0.0300171 0.0250726 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.9831535964 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65158512 A.U. after 9 cycles Convg = 0.9133D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000315703 RMS 0.000047303 Step number 94 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 2.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.42890 0.00163 0.00230 0.00276 0.00360 Eigenvalues --- 0.00419 0.00471 0.00702 0.00798 0.00856 Eigenvalues --- 0.00952 0.01077 0.01136 0.01320 0.01440 Eigenvalues --- 0.01512 0.01719 0.01855 0.01968 0.02055 Eigenvalues --- 0.02120 0.02230 0.02237 0.02281 0.02337 Eigenvalues --- 0.02373 0.02462 0.02542 0.02597 0.02616 Eigenvalues --- 0.02655 0.02729 0.02792 0.02925 0.03021 Eigenvalues --- 0.03158 0.03297 0.03590 0.03700 0.03736 Eigenvalues --- 0.03784 0.03955 0.04051 0.04248 0.04454 Eigenvalues --- 0.04619 0.04843 0.04898 0.04966 0.05026 Eigenvalues --- 0.05065 0.05216 0.05320 0.05355 0.05481 Eigenvalues --- 0.05683 0.05726 0.05779 0.05834 0.05864 Eigenvalues --- 0.06040 0.06078 0.06191 0.06377 0.06461 Eigenvalues --- 0.06689 0.07114 0.07139 0.07219 0.07680 Eigenvalues --- 0.08109 0.08513 0.08594 0.08801 0.08914 Eigenvalues --- 0.10003 0.10419 0.11110 0.11116 0.11890 Eigenvalues --- 0.12004 0.12117 0.12841 0.13364 0.14194 Eigenvalues --- 0.14364 0.14616 0.14767 0.15124 0.15254 Eigenvalues --- 0.15410 0.15582 0.15719 0.15878 0.15943 Eigenvalues --- 0.15976 0.15984 0.16000 0.16001 0.16012 Eigenvalues --- 0.16088 0.16094 0.16164 0.16545 0.16586 Eigenvalues --- 0.16880 0.16989 0.17280 0.17955 0.18639 Eigenvalues --- 0.18858 0.19371 0.19877 0.20141 0.20479 Eigenvalues --- 0.20714 0.21020 0.21264 0.21567 0.21895 Eigenvalues --- 0.22177 0.22381 0.22715 0.23193 0.23459 Eigenvalues --- 0.23480 0.23664 0.24025 0.24551 0.24932 Eigenvalues --- 0.24979 0.25126 0.25155 0.25261 0.25404 Eigenvalues --- 0.25642 0.25916 0.26328 0.26973 0.27129 Eigenvalues --- 0.27698 0.27916 0.28256 0.29064 0.29596 Eigenvalues --- 0.30033 0.33695 0.33901 0.33975 0.34075 Eigenvalues --- 0.34093 0.34175 0.34248 0.34256 0.34308 Eigenvalues --- 0.34330 0.34353 0.34395 0.34465 0.34506 Eigenvalues --- 0.34580 0.34767 0.36639 0.36734 0.37257 Eigenvalues --- 0.38294 0.38664 0.39709 0.39889 0.40064 Eigenvalues --- 0.40762 0.41473 0.42850 0.43056 0.43752 Eigenvalues --- 0.44254 0.44348 0.45488 0.47822 0.48397 Eigenvalues --- 0.48570 0.48590 0.49225 0.50154 0.50647 Eigenvalues --- 0.50879 0.51001 0.51277 0.51767 0.52738 Eigenvalues --- 0.52939 0.53250 0.53490 0.54674 0.55442 Eigenvalues --- 0.55652 0.55864 0.56988 0.57185 0.57788 Eigenvalues --- 0.60596 0.60997 0.61171 0.61793 0.62587 Eigenvalues --- 0.63171 0.65590 0.69181 0.74033 0.76185 Eigenvalues --- 0.76747 0.76831 0.77475 0.81365 0.87007 Eigenvalues --- 0.92733 0.94158 0.94413 0.95458 0.98762 Eigenvalues --- 0.99454 1.00117 1.00374 1.00838 1.01089 Eigenvalues --- 2.02987 5.41518 19.324251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.428903 Eigenvector: 1 R1 0.00974 R2 0.00625 R3 0.01442 R4 0.01240 R5 0.00159 R6 0.00079 R7 -0.00070 R8 -0.00709 R9 0.01838 R10 0.00228 R11 -0.01047 R12 0.00365 R13 -0.01295 R14 -0.00315 R15 0.00402 R16 -0.00055 R17 -0.00069 R18 0.00054 R19 0.00155 R20 0.00825 R21 0.02666 R22 0.00133 R23 -0.00127 R24 -0.00143 R25 0.01105 R26 0.03537 R27 0.00373 R28 -0.00737 R29 -0.01402 R30 0.00860 R31 -0.00892 R32 0.00571 R33 0.01454 R34 -0.00761 R35 0.03723 R36 0.01043 R37 -0.01244 R38 -0.00525 R39 -0.00972 R40 0.01279 R41 0.01092 R42 -0.01399 R43 0.01700 R44 -0.01022 R45 -0.04229 R46 0.00170 R47 -0.02103 R48 -0.00780 R49 0.01969 R50 0.00382 R51 0.01531 R52 0.06324 R53 -0.00699 R54 -0.01309 R55 0.01170 R56 -0.00459 R57 0.01350 R58 0.01678 R59 0.02669 R60 0.02267 R61 -0.01708 R62 0.01640 R63 -0.01965 R64 -0.01978 R65 0.04749 R66 0.01503 R67 0.02564 R68 0.00559 R69 0.01223 R70 0.01190 R71 -0.00772 R72 0.04052 R73 0.00970 R74 0.00929 R75 -0.00515 R76 -0.00007 R77 0.00216 R78 -0.01768 R79 -0.00808 R80 0.05497 R81 -0.09538 R82 -0.06463 A1 -0.00256 A2 -0.00058 A3 0.00383 A4 0.01270 A5 -0.01309 A6 0.00145 A7 0.00474 A8 -0.00432 A9 0.00184 A10 0.00352 A11 0.00077 A12 -0.00434 A13 -0.00811 A14 0.02201 A15 -0.01402 A16 -0.00382 A17 -0.00575 A18 0.00968 A19 0.00302 A20 -0.00873 A21 0.00604 A22 -0.02156 A23 0.01854 A24 0.00308 A25 -0.00503 A26 0.01165 A27 -0.00654 A28 -0.01808 A29 0.00748 A30 0.01076 A31 -0.00370 A32 0.00862 A33 0.00271 A34 -0.00090 A35 0.00824 A36 -0.01417 A37 0.00409 A38 0.01117 A39 -0.00770 A40 -0.00010 A41 -0.01878 A42 0.01266 A43 -0.01262 A44 -0.02098 A45 0.04472 A46 0.00951 A47 -0.00522 A48 -0.02003 A49 -0.02103 A50 -0.02345 A51 -0.00321 A52 0.01994 A53 0.03433 A54 -0.00782 A55 -0.00292 A56 0.00925 A57 0.00193 A58 0.02810 A59 -0.03690 A60 0.00213 A61 0.01083 A62 -0.01662 A63 0.00441 A64 -0.01924 A65 0.01287 A66 0.00983 A67 0.02389 A68 0.01297 A69 0.00174 A70 0.01520 A71 -0.01547 A72 -0.03874 A73 0.01375 A74 0.00504 A75 -0.02228 A76 -0.05996 A77 -0.00040 A78 0.06462 A79 0.00656 A80 0.02298 A81 -0.00683 A82 0.01130 A83 -0.02633 A84 -0.00850 A85 0.00519 A86 -0.01639 A87 -0.04420 A88 0.00015 A89 -0.00828 A90 0.06050 A91 -0.00427 A92 -0.02459 A93 0.03595 A94 0.06559 A95 -0.02692 A96 -0.04726 A97 -0.00245 A98 -0.00005 A99 0.01018 A100 -0.00887 A101 0.00725 A102 -0.00204 A103 -0.01594 A104 -0.03335 A105 0.05157 A106 0.01127 A107 -0.00682 A108 0.02630 A109 0.00469 A110 0.00790 A111 0.01685 A112 -0.00708 A113 0.00987 A114 0.00310 A115 0.01126 A116 -0.01538 A117 0.03805 A118 -0.01828 A119 0.03630 A120 -0.07914 A121 0.02302 A122 0.05431 A123 -0.03951 A124 -0.00781 A125 -0.02687 A126 0.00535 A127 0.01885 A128 0.02742 A129 -0.01541 A130 -0.01343 A131 0.02746 A132 -0.04401 A133 0.02919 A134 0.02710 A135 -0.08920 A136 0.05233 A137 -0.00526 A138 0.04762 A139 0.02987 A140 -0.00172 A141 0.05060 A142 -0.12931 D1 -0.02579 D2 0.03467 D3 0.02884 D4 -0.03141 D5 -0.01680 D6 0.04733 D7 0.03657 D8 0.05337 D9 -0.02626 D10 -0.00946 D11 -0.01459 D12 -0.00565 D13 0.02661 D14 0.03556 D15 0.01916 D16 0.03563 D17 -0.03324 D18 -0.01677 D19 -0.05101 D20 -0.00055 D21 -0.01002 D22 -0.02091 D23 -0.00685 D24 -0.02122 D25 0.00213 D26 -0.01225 D27 0.00058 D28 -0.01510 D29 -0.05439 D30 0.01017 D31 -0.03775 D32 0.02682 D33 0.00374 D34 0.01719 D35 -0.00529 D36 0.00816 D37 -0.02538 D38 -0.02542 D39 -0.02526 D40 -0.01634 D41 -0.01638 D42 -0.01621 D43 0.01352 D44 0.06088 D45 0.00083 D46 0.04819 D47 -0.02340 D48 -0.03177 D49 -0.00261 D50 -0.01097 D51 0.02093 D52 -0.02354 D53 0.00069 D54 -0.04378 D55 0.00067 D56 0.00604 D57 0.00922 D58 0.01459 D59 0.01420 D60 0.01203 D61 0.01731 D62 0.00529 D63 0.00311 D64 0.00840 D65 -0.03474 D66 0.02467 D67 -0.03989 D68 0.01953 D69 -0.01884 D70 0.00719 D71 -0.01433 D72 -0.00414 D73 0.02189 D74 0.00037 D75 0.00250 D76 0.02854 D77 0.00702 D78 0.00196 D79 -0.02507 D80 -0.01555 D81 -0.00774 D82 -0.03477 D83 -0.02525 D84 0.00831 D85 -0.01871 D86 -0.00919 D87 0.03636 D88 0.02124 D89 0.01863 D90 -0.00293 D91 -0.02992 D92 -0.03106 D93 -0.02674 D94 -0.05372 D95 -0.05486 D96 -0.04757 D97 -0.07456 D98 -0.07569 D99 0.04422 D100 0.08821 D101 0.03919 D102 0.06177 D103 0.10575 D104 0.05674 D105 0.07245 D106 0.11643 D107 0.06742 D108 0.18920 D109 0.20175 D110 0.19604 D111 0.03157 D112 0.05841 D113 0.01187 D114 0.00732 D115 0.03415 D116 -0.01239 D117 0.05407 D118 0.08091 D119 0.03437 D120 0.00566 D121 0.01084 D122 -0.02896 D123 0.05381 D124 0.01170 D125 0.03550 D126 0.07188 D127 0.02978 D128 0.05357 D129 0.04432 D130 0.00222 D131 0.02601 D132 -0.06000 D133 -0.02992 D134 -0.04597 D135 -0.08129 D136 -0.08583 D137 -0.05307 D138 -0.06893 D139 -0.07347 D140 -0.04071 D141 -0.07979 D142 -0.08433 D143 -0.05157 D144 -0.00668 D145 0.01487 D146 0.00509 D147 -0.09867 D148 -0.12003 D149 -0.09858 D150 -0.14916 D151 -0.17051 D152 -0.14906 D153 -0.11317 D154 -0.13452 D155 -0.11307 D156 -0.02687 D157 -0.00663 D158 -0.01845 D159 0.05439 D160 0.07459 D161 0.03443 D162 0.05464 D163 0.04232 D164 0.06252 D165 0.00952 D166 0.00428 D167 0.04110 D168 -0.08046 D169 -0.03389 D170 -0.04735 D171 -0.00077 D172 -0.08072 D173 -0.03415 D174 -0.04409 D175 -0.03359 D176 -0.02521 D177 0.04984 D178 0.07191 D179 0.03630 D180 0.06212 D181 0.06301 D182 0.09659 D183 -0.00775 D184 -0.02571 D185 -0.02608 D186 0.05770 D187 0.06185 D188 0.05009 D189 0.00373 D190 -0.01580 D191 -0.07136 D192 0.10585 D193 0.07146 D194 0.18815 D195 -0.13406 D196 -0.16163 D197 -0.14681 D198 -0.03761 D199 -0.05846 D200 -0.00025 D201 -0.16347 D202 -0.19667 D203 -0.14900 D204 -0.14723 D205 -0.14149 D206 -0.12205 D207 0.09331 D208 0.13281 D209 0.06386 Cosine: 0.494 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.75166 -0.61222 -0.26199 0.17726 -0.05471 Cosine: 0.975 > 0.500 Length: 1.018 GDIIS step was calculated using 5 of the last 94 vectors. Iteration 1 RMS(Cart)= 0.00417160 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05595 0.00001 0.00006 -0.00001 0.00005 2.05599 R2 2.04042 -0.00000 0.00003 -0.00002 0.00001 2.04043 R3 2.05238 0.00002 0.00009 -0.00001 0.00008 2.05246 R4 2.04683 0.00002 0.00004 -0.00001 0.00004 2.04687 R5 2.04987 0.00001 0.00003 0.00001 0.00004 2.04991 R6 2.09091 0.00001 0.00012 0.00004 0.00017 2.09108 R7 2.08664 -0.00001 -0.00005 -0.00006 -0.00011 2.08653 R8 2.07762 0.00001 0.00008 0.00001 0.00009 2.07771 R9 2.08003 0.00000 0.00005 -0.00003 0.00002 2.08005 R10 2.06946 0.00000 0.00005 0.00001 0.00006 2.06952 R11 2.07532 0.00001 -0.00003 0.00003 0.00001 2.07533 R12 2.06663 0.00001 0.00003 0.00002 0.00005 2.06668 R13 2.07686 0.00001 -0.00018 0.00003 -0.00015 2.07671 R14 2.06602 -0.00000 -0.00001 -0.00001 -0.00001 2.06601 R15 2.06892 -0.00001 0.00000 -0.00003 -0.00002 2.06889 R16 2.06591 0.00001 0.00003 0.00000 0.00003 2.06594 R17 2.06936 -0.00000 0.00003 -0.00000 0.00003 2.06939 R18 2.06491 -0.00000 -0.00006 -0.00000 -0.00006 2.06485 R19 2.06499 0.00000 0.00002 -0.00001 0.00002 2.06501 R20 1.91036 0.00001 0.00008 -0.00001 0.00007 1.91042 R21 1.92434 0.00003 0.00018 0.00002 0.00021 1.92454 R22 1.91033 0.00005 -0.00007 0.00015 0.00008 1.91041 R23 1.90740 0.00006 -0.00010 0.00019 0.00009 1.90749 R24 1.85196 -0.00001 0.00000 -0.00000 -0.00000 1.85196 R25 1.84824 0.00002 0.00001 -0.00002 -0.00000 1.84824 R26 1.86400 -0.00001 0.00013 0.00006 0.00019 1.86419 R27 2.53389 -0.00001 0.00004 0.00001 0.00005 2.53393 R28 2.53059 0.00000 -0.00000 -0.00001 -0.00001 2.53058 R29 2.46526 -0.00001 -0.00012 0.00002 -0.00010 2.46516 R30 2.62431 -0.00002 0.00022 -0.00005 0.00017 2.62448 R31 2.63317 0.00001 -0.00007 0.00004 -0.00003 2.63314 R32 2.67296 0.00002 -0.00011 0.00004 -0.00007 2.67290 R33 2.62187 -0.00000 -0.00004 0.00000 -0.00004 2.62183 R34 2.52257 -0.00001 -0.00002 -0.00002 -0.00004 2.52253 R35 2.63503 0.00002 0.00027 0.00001 0.00028 2.63531 R36 2.55088 -0.00000 0.00010 0.00000 0.00010 2.55098 R37 2.55382 -0.00002 -0.00001 -0.00001 -0.00002 2.55380 R38 2.52862 -0.00001 0.00001 -0.00002 -0.00002 2.52861 R39 2.85631 0.00001 -0.00002 0.00002 -0.00000 2.85631 R40 2.65012 -0.00002 -0.00002 -0.00002 -0.00003 2.65008 R41 2.55500 0.00001 0.00005 -0.00001 0.00003 2.55503 R42 2.59978 0.00002 -0.00017 0.00006 -0.00012 2.59966 R43 2.80198 0.00001 0.00023 -0.00005 0.00018 2.80216 R44 2.87252 -0.00001 -0.00012 0.00000 -0.00012 2.87240 R45 2.60936 0.00004 -0.00062 0.00039 -0.00023 2.60912 R46 2.32630 0.00001 0.00006 -0.00001 0.00005 2.32634 R47 2.93308 -0.00000 0.00018 0.00011 0.00029 2.93337 R48 2.90972 0.00000 -0.00040 0.00008 -0.00033 2.90939 R49 2.65398 -0.00002 0.00004 -0.00006 -0.00002 2.65396 R50 2.92124 0.00005 -0.00024 0.00011 -0.00013 2.92111 R51 2.90441 -0.00003 0.00015 0.00001 0.00016 2.90457 R52 2.66101 0.00003 0.00005 -0.00009 -0.00004 2.66097 R53 2.89536 -0.00002 0.00011 0.00001 0.00012 2.89548 R54 2.70570 -0.00006 -0.00054 0.00002 -0.00052 2.70519 R55 2.94598 -0.00002 0.00008 -0.00006 0.00002 2.94599 R56 2.67110 -0.00003 0.00025 -0.00004 0.00022 2.67132 R57 2.88843 0.00001 0.00015 -0.00001 0.00014 2.88857 R58 2.73914 0.00001 0.00026 -0.00007 0.00019 2.73933 R59 2.86647 0.00000 -0.00009 0.00001 -0.00008 2.86639 R60 2.69408 -0.00001 0.00010 -0.00001 0.00009 2.69417 R61 2.70885 0.00001 -0.00008 0.00011 0.00003 2.70888 R62 2.72110 0.00008 0.00023 0.00001 0.00024 2.72134 R63 2.72732 0.00000 -0.00027 0.00005 -0.00022 2.72710 R64 2.71378 0.00007 0.00001 0.00021 0.00022 2.71400 R65 2.71841 -0.00004 -0.00032 -0.00006 -0.00038 2.71803 R66 2.75057 -0.00006 0.00049 0.00004 0.00053 2.75111 R67 3.02527 0.00008 0.00021 0.00005 0.00027 3.02554 R68 1.83723 0.00004 0.00003 0.00003 0.00006 1.83729 R69 3.03570 0.00004 -0.00005 0.00000 -0.00005 3.03565 R70 1.83750 0.00002 0.00001 0.00001 0.00002 1.83752 R71 3.00984 -0.00003 -0.00010 0.00003 -0.00007 3.00976 R72 1.85831 -0.00008 0.00028 -0.00011 0.00017 1.85848 R73 3.02632 -0.00003 -0.00030 -0.00002 -0.00032 3.02600 R74 1.83612 0.00001 -0.00003 -0.00000 -0.00004 1.83609 R75 2.81113 0.00001 -0.00010 0.00003 -0.00007 2.81107 R76 2.81190 0.00005 0.00011 0.00001 0.00012 2.81202 R77 2.78809 0.00001 -0.00005 -0.00001 -0.00006 2.78803 R78 3.02683 0.00003 0.00033 0.00006 0.00039 3.02722 R79 3.04693 0.00004 0.00002 0.00006 0.00008 3.04700 R80 3.00504 -0.00015 -0.00008 -0.00010 -0.00017 3.00486 R81 3.03626 -0.00021 -0.00115 -0.00010 -0.00125 3.03501 R82 3.12625 0.00009 0.00053 0.00016 0.00069 3.12695 A1 2.02008 -0.00000 -0.00007 -0.00002 -0.00009 2.01999 A2 2.01354 -0.00000 -0.00002 -0.00003 -0.00004 2.01350 A3 2.24947 0.00001 0.00009 0.00004 0.00014 2.24961 A4 2.17176 -0.00001 0.00010 0.00003 0.00013 2.17189 A5 2.13331 -0.00000 -0.00012 -0.00005 -0.00017 2.13314 A6 1.97797 0.00001 0.00002 0.00002 0.00004 1.97801 A7 2.02990 -0.00000 0.00021 0.00004 0.00025 2.03016 A8 1.93300 -0.00001 0.00010 -0.00007 0.00003 1.93302 A9 2.31897 0.00001 -0.00033 0.00001 -0.00033 2.31864 A10 2.21950 0.00000 -0.00013 -0.00003 -0.00016 2.21935 A11 1.83570 -0.00000 -0.00005 0.00006 0.00001 1.83571 A12 2.22797 -0.00000 0.00018 -0.00003 0.00015 2.22811 A13 2.05770 -0.00000 -0.00008 -0.00006 -0.00014 2.05756 A14 2.14426 -0.00000 0.00003 0.00000 0.00003 2.14428 A15 2.08120 0.00001 0.00005 0.00006 0.00011 2.08131 A16 2.06582 0.00001 0.00006 0.00004 0.00010 2.06592 A17 2.06488 -0.00000 -0.00011 -0.00001 -0.00011 2.06477 A18 2.15240 -0.00001 0.00004 -0.00004 -0.00000 2.15240 A19 2.13628 -0.00003 0.00002 -0.00013 -0.00010 2.13618 A20 2.00564 0.00001 -0.00003 0.00006 0.00003 2.00567 A21 2.14089 0.00002 0.00001 0.00008 0.00008 2.14097 A22 2.08076 -0.00001 -0.00012 -0.00003 -0.00015 2.08061 A23 2.03622 0.00001 0.00008 0.00003 0.00010 2.03632 A24 2.16620 -0.00000 0.00004 0.00000 0.00004 2.16624 A25 2.02419 0.00001 -0.00002 0.00006 0.00004 2.02423 A26 2.12409 0.00000 0.00005 0.00002 0.00007 2.12416 A27 2.13485 -0.00002 -0.00003 -0.00008 -0.00011 2.13474 A28 2.01736 -0.00002 -0.00011 -0.00004 -0.00015 2.01721 A29 2.15921 -0.00001 -0.00007 -0.00005 -0.00012 2.15909 A30 2.10608 0.00002 0.00018 0.00003 0.00021 2.10629 A31 1.82925 -0.00001 -0.00012 -0.00007 -0.00019 1.82906 A32 1.90732 -0.00001 -0.00020 -0.00010 -0.00030 1.90702 A33 1.93829 0.00001 0.00009 0.00011 0.00019 1.93848 A34 1.92564 0.00001 0.00020 0.00004 0.00025 1.92588 A35 1.93559 0.00000 0.00008 -0.00000 0.00008 1.93567 A36 1.92561 -0.00000 -0.00006 0.00002 -0.00004 1.92557 A37 1.93451 -0.00001 -0.00032 -0.00020 -0.00052 1.93399 A38 1.94783 -0.00001 -0.00016 0.00007 -0.00009 1.94773 A39 1.94617 0.00001 -0.00006 -0.00002 -0.00008 1.94609 A40 1.77442 0.00003 0.00029 0.00015 0.00043 1.77485 A41 1.96281 -0.00000 0.00018 -0.00001 0.00017 1.96298 A42 1.89118 -0.00001 0.00012 0.00004 0.00016 1.89134 A43 1.90072 -0.00001 0.00015 -0.00012 0.00003 1.90075 A44 1.90436 0.00002 0.00002 0.00002 0.00004 1.90440 A45 1.89396 -0.00001 -0.00003 -0.00017 -0.00020 1.89376 A46 1.76419 -0.00001 -0.00023 -0.00002 -0.00025 1.76394 A47 1.98425 0.00002 -0.00003 0.00008 0.00005 1.98430 A48 2.01104 -0.00001 0.00013 0.00020 0.00033 2.01137 A49 1.92161 0.00001 -0.00024 -0.00003 -0.00028 1.92134 A50 1.93692 0.00000 -0.00026 -0.00010 -0.00036 1.93656 A51 1.89622 0.00001 0.00027 0.00002 0.00028 1.89651 A52 1.79548 -0.00001 0.00035 0.00001 0.00036 1.79584 A53 2.02542 -0.00003 -0.00008 -0.00006 -0.00014 2.02528 A54 1.88606 0.00001 -0.00005 0.00016 0.00011 1.88617 A55 1.96508 -0.00000 0.00009 -0.00001 0.00008 1.96516 A56 1.94333 -0.00001 0.00021 -0.00010 0.00011 1.94344 A57 1.94209 0.00000 0.00009 -0.00002 0.00008 1.94217 A58 1.80259 0.00000 0.00003 0.00001 0.00004 1.80263 A59 1.92887 0.00002 -0.00034 -0.00009 -0.00043 1.92844 A60 1.87535 -0.00002 -0.00010 0.00022 0.00013 1.87548 A61 1.90505 -0.00004 0.00023 -0.00008 0.00016 1.90520 A62 1.92317 -0.00001 -0.00028 -0.00001 -0.00029 1.92289 A63 1.88940 0.00004 -0.00015 0.00010 -0.00005 1.88935 A64 1.98450 0.00004 0.00001 0.00027 0.00028 1.98478 A65 1.85686 -0.00001 0.00033 -0.00003 0.00031 1.85717 A66 1.90165 -0.00002 -0.00014 -0.00027 -0.00041 1.90125 A67 1.89432 -0.00005 0.00021 0.00011 0.00032 1.89464 A68 1.91051 0.00001 0.00004 0.00008 0.00012 1.91064 A69 1.92889 0.00001 -0.00005 -0.00017 -0.00022 1.92867 A70 1.98160 0.00005 0.00004 -0.00003 0.00001 1.98160 A71 1.81446 0.00003 -0.00010 0.00001 -0.00009 1.81436 A72 1.93211 -0.00005 -0.00014 -0.00002 -0.00016 1.93196 A73 1.92637 0.00002 0.00007 -0.00003 0.00004 1.92641 A74 1.87260 0.00000 0.00007 -0.00008 -0.00001 1.87259 A75 1.92171 -0.00001 0.00001 0.00005 0.00007 1.92177 A76 2.02346 -0.00007 -0.00036 0.00017 -0.00019 2.02327 A77 1.81151 0.00000 0.00015 -0.00004 0.00010 1.81161 A78 1.90723 0.00005 0.00008 -0.00008 0.00000 1.90723 A79 1.87828 0.00001 -0.00021 0.00011 -0.00010 1.87818 A80 1.86764 -0.00001 0.00021 -0.00010 0.00011 1.86775 A81 1.92523 -0.00001 -0.00005 -0.00013 -0.00018 1.92504 A82 2.03217 -0.00000 0.00015 0.00008 0.00022 2.03240 A83 1.85773 -0.00000 -0.00014 -0.00003 -0.00017 1.85756 A84 1.90222 0.00002 0.00003 0.00006 0.00009 1.90231 A85 1.90343 0.00002 -0.00001 -0.00007 -0.00008 1.90335 A86 1.91526 -0.00006 -0.00024 -0.00028 -0.00053 1.91473 A87 1.84507 -0.00005 0.00030 0.00018 0.00048 1.84555 A88 1.95067 -0.00002 -0.00019 0.00014 -0.00005 1.95062 A89 1.91048 0.00003 0.00010 0.00002 0.00012 1.91060 A90 1.93575 0.00008 0.00007 0.00001 0.00008 1.93583 A91 1.91201 -0.00002 0.00006 0.00005 0.00011 1.91212 A92 1.92336 -0.00000 0.00016 -0.00001 0.00015 1.92351 A93 1.86259 0.00007 -0.00044 -0.00015 -0.00058 1.86200 A94 1.92393 0.00008 0.00025 -0.00014 0.00011 1.92404 A95 1.91081 0.00003 -0.00011 0.00003 -0.00009 1.91072 A96 1.93015 -0.00016 0.00006 0.00022 0.00028 1.93043 A97 1.93492 -0.00000 -0.00001 -0.00002 -0.00002 1.93489 A98 2.07334 -0.00000 -0.00008 0.00001 -0.00008 2.07326 A99 1.83234 0.00000 0.00003 0.00003 0.00006 1.83240 A100 1.84558 -0.00000 -0.00011 -0.00003 -0.00015 1.84542 A101 2.23427 -0.00004 -0.00064 -0.00039 -0.00104 2.23323 A102 2.17607 0.00005 0.00005 0.00011 0.00015 2.17623 A103 2.05679 -0.00001 -0.00004 -0.00003 -0.00008 2.05671 A104 2.11258 -0.00002 -0.00009 -0.00005 -0.00014 2.11245 A105 2.11241 0.00003 0.00015 0.00005 0.00019 2.11260 A106 2.05803 0.00000 -0.00000 0.00004 0.00004 2.05807 A107 2.02835 -0.00000 -0.00008 0.00007 -0.00001 2.02834 A108 2.07868 0.00002 0.00020 0.00024 0.00044 2.07912 A109 2.03634 -0.00000 -0.00087 -0.00028 -0.00117 2.03518 A110 2.01096 0.00000 -0.00058 -0.00022 -0.00082 2.01014 A111 2.11263 -0.00004 -0.00057 -0.00057 -0.00115 2.11148 A112 1.94497 -0.00000 -0.00000 -0.00009 -0.00009 1.94487 A113 1.95433 0.00001 0.00039 0.00008 0.00047 1.95480 A114 1.89262 -0.00001 -0.00026 -0.00014 -0.00040 1.89223 A115 1.92104 0.00001 0.00037 0.00004 0.00041 1.92145 A116 1.94305 -0.00001 -0.00009 0.00010 0.00001 1.94306 A117 1.89960 -0.00002 0.00009 -0.00000 0.00009 1.89969 A118 1.85845 0.00001 0.00012 -0.00003 0.00008 1.85853 A119 1.90805 0.00001 -0.00004 -0.00002 -0.00005 1.90799 A120 1.91410 0.00007 -0.00008 0.00016 0.00008 1.91418 A121 2.13592 0.00004 0.00013 0.00007 0.00020 2.13612 A122 2.10652 0.00030 0.00025 -0.00031 -0.00006 2.10647 A123 2.11090 0.00009 0.00015 -0.00008 0.00007 2.11097 A124 2.21502 -0.00023 0.00117 0.00028 0.00145 2.21647 A125 1.81055 -0.00000 -0.00009 0.00002 -0.00007 1.81049 A126 2.01404 -0.00001 0.00012 -0.00011 0.00001 2.01405 A127 1.78033 -0.00000 -0.00002 0.00002 0.00000 1.78033 A128 2.02383 0.00001 0.00035 0.00004 0.00038 2.02421 A129 1.77799 -0.00002 -0.00018 -0.00010 -0.00028 1.77771 A130 2.02217 0.00001 -0.00023 0.00012 -0.00012 2.02206 A131 2.05188 0.00001 0.00006 -0.00002 0.00005 2.05193 A132 1.86044 -0.00001 -0.00050 0.00019 -0.00032 1.86013 A133 1.72621 0.00007 0.00072 -0.00011 0.00061 1.72682 A134 1.98432 0.00002 -0.00007 -0.00019 -0.00025 1.98406 A135 2.01841 -0.00003 -0.00068 0.00003 -0.00065 2.01777 A136 1.78747 -0.00007 0.00061 0.00014 0.00075 1.78822 A137 2.05338 0.00002 0.00025 0.00016 0.00041 2.05379 A138 1.75148 -0.00003 -0.00021 -0.00028 -0.00049 1.75099 A139 1.73567 0.00012 0.00015 0.00001 0.00016 1.73583 A140 2.07512 0.00004 0.00023 0.00017 0.00041 2.07552 A141 1.98073 -0.00010 -0.00035 -0.00009 -0.00044 1.98029 A142 1.82000 -0.00004 -0.00009 -0.00002 -0.00011 1.81989 D1 3.12527 0.00001 0.00001 0.00005 0.00006 3.12533 D2 -0.03117 -0.00000 0.00017 -0.00008 0.00009 -0.03107 D3 -3.14127 -0.00000 0.00012 0.00000 0.00013 -3.14115 D4 0.01511 0.00001 -0.00004 0.00013 0.00009 0.01521 D5 -3.10458 -0.00000 -0.00006 0.00022 0.00016 -3.10442 D6 0.01868 -0.00001 0.00026 0.00012 0.00037 0.01905 D7 3.10489 -0.00001 -0.00031 -0.00030 -0.00060 3.10428 D8 0.20589 -0.00004 0.00278 0.00105 0.00383 0.20971 D9 -0.01883 -0.00001 -0.00062 -0.00019 -0.00081 -0.01965 D10 -2.91783 -0.00004 0.00247 0.00115 0.00361 -2.91421 D11 0.04306 0.00001 0.00008 0.00028 0.00037 0.04343 D12 -3.09322 -0.00000 -0.00015 0.00032 0.00017 -3.09305 D13 3.13669 -0.00001 -0.00035 -0.00016 -0.00051 3.13619 D14 0.00041 -0.00002 -0.00059 -0.00012 -0.00071 -0.00030 D15 -0.05719 -0.00000 0.00007 -0.00021 -0.00014 -0.05732 D16 3.09255 0.00000 0.00013 -0.00017 -0.00005 3.09250 D17 -3.13757 0.00002 0.00061 0.00035 0.00096 -3.13661 D18 0.01216 0.00003 0.00066 0.00039 0.00105 0.01321 D19 -0.01149 0.00002 0.00022 0.00001 0.00022 -0.01127 D20 3.07143 -0.00001 -0.00029 -0.00053 -0.00082 3.07061 D21 -0.00045 -0.00001 -0.00019 -0.00014 -0.00033 -0.00078 D22 3.13467 0.00001 0.00010 -0.00018 -0.00009 3.13459 D23 0.01020 0.00002 0.00070 0.00018 0.00088 0.01108 D24 2.91956 0.00003 -0.00238 -0.00119 -0.00358 2.91599 D25 -3.12605 0.00001 0.00046 0.00021 0.00068 -3.12537 D26 -0.21669 0.00002 -0.00262 -0.00116 -0.00378 -0.22046 D27 0.03238 -0.00001 -0.00010 0.00003 -0.00007 0.03231 D28 -3.11705 -0.00001 -0.00015 -0.00000 -0.00016 -3.11721 D29 -2.97253 -0.00001 -0.00041 -0.00050 -0.00091 -2.97344 D30 -0.34385 0.00002 -0.00017 0.00022 0.00005 -0.34380 D31 0.17731 -0.00001 -0.00035 -0.00047 -0.00082 0.17649 D32 2.80599 0.00002 -0.00012 0.00026 0.00015 2.80613 D33 0.01796 0.00000 0.00057 0.00001 0.00057 0.01853 D34 3.12868 -0.00000 0.00057 0.00019 0.00076 3.12943 D35 -3.10925 0.00001 0.00086 0.00029 0.00115 -3.10810 D36 0.00146 0.00000 0.00086 0.00047 0.00133 0.00279 D37 -0.97188 0.00001 -0.00148 -0.00115 -0.00263 -0.97451 D38 1.03058 -0.00000 -0.00162 -0.00127 -0.00289 1.02769 D39 -3.10780 0.00000 -0.00142 -0.00123 -0.00265 -3.11045 D40 2.15534 0.00000 -0.00177 -0.00143 -0.00320 2.15214 D41 -2.12539 -0.00001 -0.00191 -0.00155 -0.00346 -2.12885 D42 0.01942 -0.00001 -0.00171 -0.00151 -0.00322 0.01620 D43 3.09118 -0.00000 0.00026 0.00098 0.00124 3.09243 D44 -0.10681 -0.00002 0.00069 0.00022 0.00091 -0.10590 D45 -0.02166 0.00000 0.00026 0.00082 0.00108 -0.02059 D46 3.06353 -0.00002 0.00069 0.00005 0.00074 3.06427 D47 -0.00311 0.00002 -0.00027 0.00018 -0.00008 -0.00319 D48 -3.13373 0.00002 -0.00024 -0.00006 -0.00030 -3.13403 D49 3.13504 0.00000 -0.00079 -0.00010 -0.00090 3.13414 D50 0.00442 0.00000 -0.00077 -0.00034 -0.00111 0.00330 D51 -3.12631 -0.00002 -0.00081 -0.00116 -0.00197 -3.12827 D52 0.07168 -0.00000 -0.00123 -0.00039 -0.00162 0.07006 D53 0.01865 -0.00001 -0.00029 -0.00088 -0.00117 0.01748 D54 -3.06654 0.00001 -0.00072 -0.00011 -0.00083 -3.06737 D55 3.14046 -0.00002 -0.00196 -0.00059 -0.00255 3.13791 D56 -0.03616 -0.00007 -0.00161 -0.00273 -0.00434 -0.04050 D57 -0.01218 -0.00002 -0.00198 -0.00035 -0.00233 -0.01451 D58 3.09438 -0.00007 -0.00163 -0.00249 -0.00412 3.09027 D59 -2.13979 0.00001 0.00188 0.00148 0.00336 -2.13643 D60 2.11680 0.00001 0.00192 0.00151 0.00343 2.12023 D61 -0.02218 0.00000 0.00165 0.00144 0.00309 -0.01909 D62 1.01348 0.00001 0.00190 0.00122 0.00312 1.01661 D63 -1.01312 0.00001 0.00194 0.00125 0.00319 -1.00992 D64 3.13109 0.00000 0.00167 0.00118 0.00285 3.13394 D65 -2.97111 0.00001 0.00110 -0.00064 0.00045 -2.97066 D66 -0.35981 -0.00006 -0.00321 -0.00283 -0.00603 -0.36585 D67 0.20435 0.00006 0.00076 0.00143 0.00219 0.20654 D68 2.81565 -0.00002 -0.00355 -0.00076 -0.00430 2.81135 D69 -0.62424 0.00000 0.00133 0.00023 0.00156 -0.62269 D70 -2.68964 -0.00000 0.00155 0.00035 0.00190 -2.68774 D71 1.53829 -0.00000 0.00142 0.00017 0.00160 1.53989 D72 1.44816 0.00000 0.00116 0.00029 0.00145 1.44962 D73 -0.61724 -0.00000 0.00138 0.00042 0.00180 -0.61544 D74 -2.67248 0.00000 0.00125 0.00024 0.00149 -2.67099 D75 -2.81604 0.00000 0.00153 0.00042 0.00195 -2.81409 D76 1.40174 0.00000 0.00176 0.00054 0.00230 1.40404 D77 -0.65350 0.00000 0.00162 0.00036 0.00199 -0.65151 D78 -1.78351 0.00001 -0.00143 -0.00076 -0.00219 -1.78570 D79 0.37142 -0.00001 -0.00161 -0.00064 -0.00225 0.36918 D80 2.46460 -0.00001 -0.00155 -0.00083 -0.00238 2.46222 D81 2.43681 0.00001 -0.00114 -0.00064 -0.00178 2.43502 D82 -1.69145 -0.00000 -0.00132 -0.00051 -0.00184 -1.69329 D83 0.40173 -0.00001 -0.00126 -0.00071 -0.00197 0.39976 D84 0.36588 0.00000 -0.00153 -0.00071 -0.00225 0.36363 D85 2.52081 -0.00001 -0.00171 -0.00059 -0.00230 2.51851 D86 -1.66920 -0.00002 -0.00165 -0.00078 -0.00244 -1.67163 D87 -0.82509 -0.00001 -0.00084 0.00024 -0.00060 -0.82568 D88 1.36035 -0.00003 -0.00118 -0.00005 -0.00123 1.35912 D89 -2.97548 0.00000 -0.00068 0.00014 -0.00054 -2.97601 D90 0.60302 0.00000 0.00137 0.00003 0.00140 0.60442 D91 -1.49514 0.00002 0.00105 0.00015 0.00120 -1.49394 D92 2.78678 0.00002 0.00129 -0.00007 0.00122 2.78800 D93 2.60695 0.00001 0.00134 -0.00001 0.00133 2.60829 D94 0.50879 0.00003 0.00102 0.00012 0.00114 0.50992 D95 -1.49248 0.00004 0.00126 -0.00011 0.00116 -1.49132 D96 -1.51089 0.00001 0.00132 0.00027 0.00159 -1.50929 D97 2.67413 0.00002 0.00100 0.00039 0.00140 2.67553 D98 0.67287 0.00003 0.00125 0.00017 0.00142 0.67428 D99 -2.93251 -0.00003 -0.00046 -0.00032 -0.00078 -2.93329 D100 -0.80382 -0.00002 -0.00023 -0.00016 -0.00039 -0.80421 D101 1.29707 -0.00003 -0.00045 -0.00018 -0.00063 1.29643 D102 1.34947 -0.00002 -0.00053 -0.00019 -0.00072 1.34875 D103 -2.80502 -0.00000 -0.00030 -0.00002 -0.00032 -2.80535 D104 -0.70414 -0.00002 -0.00051 -0.00005 -0.00056 -0.70471 D105 -0.79749 -0.00003 -0.00040 -0.00039 -0.00079 -0.79828 D106 1.33120 -0.00002 -0.00017 -0.00022 -0.00039 1.33081 D107 -2.85111 -0.00003 -0.00039 -0.00025 -0.00063 -2.85174 D108 2.23758 -0.00008 0.00087 0.00087 0.00174 2.23932 D109 -1.92792 -0.00009 0.00102 0.00066 0.00167 -1.92625 D110 0.09700 -0.00010 0.00078 0.00084 0.00162 0.09862 D111 2.78857 -0.00001 -0.00098 0.00003 -0.00095 2.78761 D112 0.65540 0.00002 -0.00086 0.00003 -0.00083 0.65457 D113 -1.43597 -0.00001 -0.00086 0.00006 -0.00080 -1.43677 D114 -1.43999 -0.00000 -0.00119 -0.00005 -0.00124 -1.44123 D115 2.71002 0.00003 -0.00107 -0.00005 -0.00112 2.70891 D116 0.61866 -0.00000 -0.00107 -0.00002 -0.00109 0.61757 D117 0.71117 -0.00003 -0.00113 -0.00003 -0.00116 0.71002 D118 -1.42200 -0.00000 -0.00100 -0.00003 -0.00103 -1.42303 D119 2.76983 -0.00003 -0.00100 -0.00001 -0.00100 2.76882 D120 1.24607 -0.00001 -0.00184 0.00015 -0.00169 1.24438 D121 -0.92956 -0.00001 -0.00167 0.00023 -0.00145 -0.93101 D122 -2.93408 0.00001 -0.00203 0.00014 -0.00189 -2.93597 D123 1.94910 -0.00002 -0.00117 0.00002 -0.00115 1.94796 D124 -0.14599 -0.00001 -0.00138 0.00002 -0.00136 -0.14736 D125 -2.27018 -0.00003 -0.00141 -0.00009 -0.00150 -2.27168 D126 -2.22110 -0.00003 -0.00094 -0.00004 -0.00097 -2.22207 D127 1.96699 -0.00002 -0.00115 -0.00004 -0.00119 1.96580 D128 -0.15720 -0.00004 -0.00118 -0.00015 -0.00132 -0.15852 D129 -0.18167 -0.00001 -0.00135 -0.00004 -0.00139 -0.18306 D130 -2.27677 0.00000 -0.00156 -0.00004 -0.00161 -2.27837 D131 1.88223 -0.00002 -0.00159 -0.00015 -0.00174 1.88049 D132 1.51979 0.00001 -0.00084 -0.00113 -0.00197 1.51782 D133 -0.67695 -0.00001 -0.00077 -0.00103 -0.00180 -0.67875 D134 -2.63185 -0.00002 -0.00058 -0.00112 -0.00170 -2.63356 D135 0.95421 0.00006 0.00020 0.00068 0.00089 0.95510 D136 3.06810 0.00003 -0.00010 0.00049 0.00039 3.06849 D137 -1.07788 0.00011 -0.00006 0.00063 0.00057 -1.07731 D138 -1.19081 0.00009 0.00010 0.00059 0.00070 -1.19011 D139 0.92308 0.00006 -0.00020 0.00041 0.00020 0.92328 D140 3.06028 0.00014 -0.00016 0.00054 0.00038 3.06066 D141 3.02474 0.00009 -0.00023 0.00064 0.00041 3.02515 D142 -1.14456 0.00006 -0.00053 0.00045 -0.00008 -1.14464 D143 0.99265 0.00014 -0.00049 0.00059 0.00010 0.99275 D144 -2.06469 0.00005 0.00027 0.00082 0.00109 -2.06359 D145 -0.01917 0.00001 0.00065 0.00077 0.00142 -0.01775 D146 2.12693 0.00005 0.00078 0.00092 0.00170 2.12863 D147 -2.71528 0.00010 -0.00093 -0.00005 -0.00098 -2.71626 D148 1.45537 0.00007 -0.00128 -0.00001 -0.00129 1.45408 D149 -0.66011 0.00009 -0.00134 -0.00010 -0.00144 -0.66154 D150 1.44824 0.00012 -0.00125 -0.00023 -0.00149 1.44675 D151 -0.66429 0.00009 -0.00160 -0.00020 -0.00180 -0.66609 D152 -2.77977 0.00011 -0.00166 -0.00029 -0.00195 -2.78172 D153 -0.58476 0.00008 -0.00106 -0.00022 -0.00127 -0.58604 D154 -2.69729 0.00005 -0.00140 -0.00018 -0.00158 -2.69888 D155 1.47041 0.00007 -0.00146 -0.00027 -0.00173 1.46868 D156 -1.38998 0.00002 -0.00037 -0.00010 -0.00047 -1.39044 D157 0.63955 -0.00001 -0.00020 -0.00004 -0.00024 0.63930 D158 2.77349 0.00004 -0.00029 -0.00008 -0.00037 2.77312 D159 -3.01207 0.00001 -0.00439 -0.00217 -0.00657 -3.01863 D160 0.41453 -0.00001 -0.00072 -0.00056 -0.00128 0.41325 D161 -0.85069 -0.00000 -0.00450 -0.00215 -0.00665 -0.85734 D162 2.57591 -0.00003 -0.00083 -0.00053 -0.00136 2.57454 D163 1.18791 -0.00001 -0.00449 -0.00215 -0.00664 1.18127 D164 -1.66868 -0.00003 -0.00082 -0.00053 -0.00135 -1.67003 D165 1.68139 0.00001 0.00044 -0.00052 -0.00009 1.68130 D166 -0.38049 -0.00001 0.00027 -0.00049 -0.00022 -0.38071 D167 -2.54922 0.00004 0.00057 -0.00064 -0.00006 -2.54928 D168 3.09587 0.00004 -0.00059 0.00169 0.00110 3.09697 D169 -0.10393 0.00002 -0.00015 0.00090 0.00074 -0.10319 D170 -1.08652 0.00004 -0.00061 0.00181 0.00120 -1.08532 D171 1.99687 0.00002 -0.00017 0.00101 0.00085 1.99771 D172 1.01405 0.00005 -0.00067 0.00187 0.00120 1.01525 D173 -2.18575 0.00003 -0.00023 0.00108 0.00085 -2.18491 D174 1.73350 0.00005 0.00049 0.00018 0.00067 1.73416 D175 -0.29923 0.00004 0.00084 0.00012 0.00097 -0.29826 D176 -2.50407 0.00004 0.00074 0.00001 0.00075 -2.50332 D177 2.73291 -0.00003 -0.00112 0.00024 -0.00088 2.73203 D178 0.68502 -0.00004 -0.00132 0.00021 -0.00111 0.68392 D179 -1.47536 -0.00009 -0.00119 0.00001 -0.00118 -1.47655 D180 -2.04967 -0.00000 -0.00117 -0.00218 -0.00335 -2.05302 D181 0.01821 0.00004 -0.00141 -0.00219 -0.00359 0.01462 D182 2.14145 0.00005 -0.00113 -0.00220 -0.00333 2.13812 D183 2.74726 0.00002 -0.00000 -0.00037 -0.00037 2.74689 D184 0.51428 0.00001 -0.00046 -0.00036 -0.00082 0.51346 D185 -1.69331 0.00000 -0.00023 -0.00046 -0.00069 -1.69399 D186 -1.58108 0.00004 0.00162 0.00201 0.00363 -1.57745 D187 0.64581 0.00003 0.00194 0.00192 0.00386 0.64967 D188 2.85771 0.00005 0.00172 0.00201 0.00373 2.86144 D189 1.25821 0.00004 0.00140 0.00036 0.00176 1.25997 D190 -0.99229 0.00001 0.00190 0.00047 0.00237 -0.98992 D191 -2.84038 0.00006 0.00112 0.00031 0.00143 -2.83895 D192 -0.36167 -0.00009 -0.00239 -0.00238 -0.00477 -0.36644 D193 -2.64037 -0.00014 -0.00270 -0.00248 -0.00518 -2.64555 D194 1.78347 -0.00012 -0.00259 -0.00240 -0.00499 1.77849 D195 -3.04183 0.00005 -0.00033 0.00024 -0.00009 -3.04191 D196 -1.17389 0.00004 -0.00048 0.00024 -0.00024 -1.17413 D197 1.03908 0.00005 -0.00032 0.00028 -0.00004 1.03904 D198 1.71210 0.00010 0.00072 -0.00023 0.00049 1.71259 D199 -0.57697 0.00008 0.00111 -0.00022 0.00089 -0.57608 D200 -2.76720 0.00015 0.00157 -0.00025 0.00132 -2.76587 D201 2.73972 0.00021 0.00268 0.00190 0.00458 2.74429 D202 0.47487 0.00018 0.00236 0.00181 0.00417 0.47904 D203 -1.75224 0.00032 0.00275 0.00182 0.00457 -1.74767 D204 -2.63765 -0.00002 -0.00207 -0.00135 -0.00342 -2.64107 D205 -0.42984 0.00003 -0.00186 -0.00143 -0.00329 -0.43313 D206 1.73790 -0.00001 -0.00190 -0.00155 -0.00345 1.73445 D207 -3.03947 0.00003 0.00072 0.00190 0.00262 -3.03684 D208 -0.84348 0.00008 0.00093 0.00206 0.00299 -0.84049 D209 1.44051 0.00003 0.00091 0.00221 0.00312 1.44363 Item Value Threshold Converged? Maximum Force 0.000316 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.026748 0.010000 NO RMS Displacement 0.004176 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.103422 -4.339363 -3.990800 2 1 0 -1.780239 -0.650984 1.282375 3 1 0 7.481988 0.548243 3.324134 4 1 0 5.265566 0.890735 2.376199 5 1 0 6.090037 -1.594976 -0.899818 6 1 0 9.165214 -0.234652 1.547358 7 1 0 8.575783 -1.633619 2.420941 8 1 0 -5.740554 1.319344 0.931632 9 1 0 2.865854 0.893507 2.554260 10 1 0 -4.040905 -0.323484 1.363626 11 1 0 3.504624 -1.357840 2.005601 12 1 0 -4.884883 1.884634 -1.679074 13 1 0 1.871555 1.163143 -0.322492 14 1 0 -4.377348 -1.408479 -1.479470 15 1 0 4.116659 -0.715320 -0.710671 16 1 0 -4.308644 3.367609 0.200860 17 1 0 -3.193175 2.158155 0.885692 18 1 0 3.272583 3.315298 1.282552 19 1 0 1.528758 3.020965 1.527165 20 1 0 1.881555 -4.405445 -2.005622 21 1 0 1.840170 -3.285271 -0.676393 22 1 0 10.383717 -3.031276 -0.669617 23 1 0 10.254555 -1.937775 0.650434 24 1 0 -7.254784 0.099737 -0.161524 25 1 0 0.415056 0.704978 1.360732 26 1 0 1.310787 -1.553332 0.758145 27 6 0 -1.728249 -3.858725 -3.089720 28 6 0 -1.627658 -1.351382 0.474899 29 6 0 -0.753704 -2.755879 -0.876546 30 6 0 -2.029529 -2.505134 -1.377500 31 6 0 0.064191 -3.616088 -1.645776 32 6 0 7.214041 0.042529 2.401042 33 6 0 5.987776 0.237280 1.902239 34 6 0 6.442641 -1.153816 0.026338 35 6 0 7.703213 -1.411355 0.441922 36 6 0 8.505873 -2.301531 -0.431084 37 6 0 8.252261 -0.831084 1.735078 38 6 0 -5.444494 0.723797 0.056123 39 6 0 2.341136 0.495599 1.672264 40 6 0 -4.664186 -0.545673 0.490994 41 6 0 3.077334 -0.771727 1.180992 42 6 0 -4.395409 1.457014 -0.799525 43 6 0 2.562899 1.444909 0.483944 44 6 0 -3.799566 -0.852670 -0.736154 45 6 0 4.192387 -0.201098 0.252893 46 6 0 -3.632882 2.542822 -0.040523 47 6 0 2.364308 2.907833 0.832063 48 7 0 -2.579818 -3.022936 -2.477922 49 7 0 -0.470897 -4.173138 -2.752875 50 7 0 -0.530255 -2.030600 0.284898 51 7 0 -2.599181 -1.595552 -0.487044 52 7 0 5.552106 -0.358758 0.709952 53 7 0 1.341769 -3.904683 -1.312878 54 7 0 9.793176 -2.555291 -0.001249 55 8 0 -7.102312 -3.215257 1.872856 56 8 0 -5.921034 -1.430494 3.208598 57 8 0 -1.158907 1.550825 -2.306445 58 8 0 1.249959 5.623707 -1.606197 59 8 0 8.070641 -2.827159 -1.455665 60 8 0 -7.775882 -0.721044 1.493078 61 8 0 -0.723735 1.731652 0.286342 62 8 0 0.123700 5.063101 0.707356 63 8 0 -3.455687 0.448607 -1.248244 64 8 0 3.911930 1.198459 0.094090 65 8 0 -6.548028 0.422706 -0.758699 66 8 0 0.994752 0.269836 2.017372 67 8 0 2.221733 -1.561701 0.379647 68 8 0 -5.456470 -1.703205 0.776756 69 8 0 -2.598671 3.113169 -0.861418 70 8 0 2.106188 3.689714 -0.368544 71 8 0 -0.213869 3.622056 -1.453236 72 15 0 -6.678060 -1.672622 1.812605 73 15 0 -1.150648 2.411711 -0.966484 74 15 0 0.778831 4.553357 -0.512340 75 1 0 -7.849646 -3.401626 1.279533 76 1 0 -6.530767 -1.139686 3.908001 77 1 0 -1.910309 0.917716 -2.264361 78 1 0 0.761317 6.455601 -1.491229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0808325 0.0300010 0.0250595 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.4781738625 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65158937 A.U. after 9 cycles Convg = 0.7864D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000451243 RMS 0.000054743 Step number 95 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.38D-01 RLast= 3.05D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.50842 0.00156 0.00218 0.00267 0.00355 Eigenvalues --- 0.00405 0.00466 0.00705 0.00778 0.00814 Eigenvalues --- 0.00915 0.01073 0.01138 0.01326 0.01344 Eigenvalues --- 0.01478 0.01709 0.01821 0.01966 0.02065 Eigenvalues --- 0.02129 0.02214 0.02231 0.02266 0.02337 Eigenvalues --- 0.02358 0.02450 0.02486 0.02594 0.02622 Eigenvalues --- 0.02638 0.02740 0.02770 0.02935 0.03024 Eigenvalues --- 0.03155 0.03293 0.03530 0.03700 0.03731 Eigenvalues --- 0.03863 0.03909 0.04017 0.04225 0.04414 Eigenvalues --- 0.04587 0.04854 0.04883 0.04965 0.05041 Eigenvalues --- 0.05062 0.05198 0.05321 0.05345 0.05488 Eigenvalues --- 0.05685 0.05732 0.05775 0.05815 0.05871 Eigenvalues --- 0.06044 0.06079 0.06195 0.06388 0.06486 Eigenvalues --- 0.06682 0.07111 0.07134 0.07220 0.07651 Eigenvalues --- 0.08085 0.08485 0.08549 0.08799 0.08907 Eigenvalues --- 0.10004 0.10423 0.11089 0.11127 0.11965 Eigenvalues --- 0.12012 0.12106 0.12842 0.13376 0.14177 Eigenvalues --- 0.14341 0.14619 0.14737 0.15177 0.15258 Eigenvalues --- 0.15429 0.15580 0.15732 0.15884 0.15935 Eigenvalues --- 0.15983 0.15987 0.16000 0.16002 0.16010 Eigenvalues --- 0.16077 0.16098 0.16174 0.16520 0.16577 Eigenvalues --- 0.16880 0.17133 0.17298 0.17954 0.18645 Eigenvalues --- 0.18986 0.19422 0.19943 0.20149 0.20497 Eigenvalues --- 0.20720 0.21048 0.21256 0.21565 0.21904 Eigenvalues --- 0.22133 0.22347 0.22745 0.23164 0.23444 Eigenvalues --- 0.23487 0.23675 0.24023 0.24599 0.24913 Eigenvalues --- 0.24983 0.25129 0.25175 0.25266 0.25396 Eigenvalues --- 0.25640 0.25958 0.26359 0.26905 0.27269 Eigenvalues --- 0.27746 0.27903 0.28330 0.29091 0.29588 Eigenvalues --- 0.30147 0.33714 0.33899 0.33980 0.34076 Eigenvalues --- 0.34131 0.34166 0.34247 0.34262 0.34312 Eigenvalues --- 0.34332 0.34353 0.34396 0.34470 0.34506 Eigenvalues --- 0.34589 0.34764 0.36591 0.36689 0.37305 Eigenvalues --- 0.38510 0.38689 0.39714 0.39905 0.40125 Eigenvalues --- 0.40771 0.41542 0.42876 0.43022 0.43756 Eigenvalues --- 0.44281 0.44414 0.45849 0.47830 0.48420 Eigenvalues --- 0.48571 0.48891 0.49341 0.50368 0.50644 Eigenvalues --- 0.50880 0.50993 0.51275 0.51771 0.52739 Eigenvalues --- 0.52981 0.53251 0.53486 0.54521 0.55479 Eigenvalues --- 0.55590 0.55932 0.57011 0.57147 0.57719 Eigenvalues --- 0.60590 0.61030 0.61175 0.61772 0.62492 Eigenvalues --- 0.64069 0.65871 0.70076 0.74152 0.76123 Eigenvalues --- 0.76779 0.76892 0.77453 0.81066 0.86909 Eigenvalues --- 0.93022 0.94108 0.94511 0.95581 0.98838 Eigenvalues --- 0.99453 1.00087 1.00415 1.00852 1.01038 Eigenvalues --- 2.06147 5.38796 19.376451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.508423 Eigenvector: 1 R1 0.01257 R2 0.00666 R3 0.01887 R4 0.01652 R5 0.00502 R6 0.00350 R7 -0.00181 R8 -0.00445 R9 0.02168 R10 0.00227 R11 -0.00895 R12 0.00603 R13 -0.01456 R14 -0.00379 R15 0.00257 R16 0.00128 R17 -0.00084 R18 -0.00050 R19 0.00211 R20 0.01105 R21 0.03277 R22 0.00342 R23 0.00064 R24 -0.00070 R25 0.01307 R26 0.03690 R27 0.00269 R28 -0.00728 R29 -0.01298 R30 0.00843 R31 -0.00842 R32 0.00901 R33 0.01199 R34 -0.00753 R35 0.04113 R36 0.01130 R37 -0.01697 R38 -0.00637 R39 -0.00799 R40 0.00772 R41 0.01186 R42 -0.01302 R43 0.02193 R44 -0.01315 R45 -0.05396 R46 0.00286 R47 -0.01659 R48 -0.01092 R49 0.01496 R50 0.00910 R51 0.01428 R52 0.06760 R53 -0.01020 R54 -0.02595 R55 0.01057 R56 -0.00613 R57 0.01669 R58 0.01907 R59 0.03190 R60 0.02192 R61 -0.01607 R62 0.02858 R63 -0.02222 R64 -0.00738 R65 0.03368 R66 0.01618 R67 0.03418 R68 0.01096 R69 0.01645 R70 0.01548 R71 -0.01271 R72 0.03094 R73 0.00361 R74 0.00941 R75 -0.00428 R76 0.00630 R77 0.00243 R78 -0.01039 R79 -0.00766 R80 0.03800 R81 -0.12427 R82 -0.04478 A1 -0.00352 A2 -0.00117 A3 0.00540 A4 0.01198 A5 -0.01367 A6 0.00274 A7 0.00376 A8 -0.00321 A9 0.00159 A10 0.00444 A11 0.00040 A12 -0.00488 A13 -0.00846 A14 0.02256 A15 -0.01423 A16 -0.00025 A17 -0.00718 A18 0.00752 A19 -0.00241 A20 -0.00775 A21 0.01049 A22 -0.02472 A23 0.02166 A24 0.00313 A25 -0.00438 A26 0.01268 A27 -0.00821 A28 -0.02096 A29 0.00574 A30 0.01523 A31 -0.00570 A32 0.00574 A33 0.00635 A34 0.00066 A35 0.00866 A36 -0.01496 A37 0.00105 A38 0.01075 A39 -0.00685 A40 0.00343 A41 -0.02025 A42 0.01346 A43 -0.01403 A44 -0.02132 A45 0.04623 A46 0.00938 A47 -0.00730 A48 -0.01788 A49 -0.02328 A50 -0.02354 A51 -0.00063 A52 0.02015 A53 0.03068 A54 -0.00460 A55 -0.00230 A56 0.00784 A57 0.00111 A58 0.02851 A59 -0.03918 A60 0.00581 A61 0.00743 A62 -0.01972 A63 0.00888 A64 -0.01462 A65 0.01189 A66 0.00842 A67 0.02459 A68 0.01514 A69 -0.00029 A70 0.01525 A71 -0.01235 A72 -0.04283 A73 0.01498 A74 0.00303 A75 -0.02381 A76 -0.06056 A77 -0.00172 A78 0.06890 A79 0.01120 A80 0.02370 A81 -0.01170 A82 0.00974 A83 -0.02659 A84 -0.00755 A85 0.00828 A86 -0.02690 A87 -0.04574 A88 -0.00281 A89 -0.00636 A90 0.07051 A91 -0.00447 A92 -0.02515 A93 0.03835 A94 0.07214 A95 -0.02691 A96 -0.05563 A97 -0.00308 A98 -0.00060 A99 0.00996 A100 -0.01071 A101 0.00591 A102 0.00152 A103 -0.01855 A104 -0.03778 A105 0.05864 A106 0.01147 A107 -0.00779 A108 0.03223 A109 0.00286 A110 0.00931 A111 0.01192 A112 -0.00815 A113 0.01192 A114 0.00336 A115 0.01506 A116 -0.01575 A117 0.03541 A118 -0.01357 A119 0.04174 A120 -0.07933 A121 0.02715 A122 0.06164 A123 -0.03449 A124 -0.01002 A125 -0.02928 A126 0.00584 A127 0.01999 A128 0.03102 A129 -0.01844 A130 -0.01396 A131 0.03225 A132 -0.05393 A133 0.03999 A134 0.02708 A135 -0.09949 A136 0.05800 A137 -0.00220 A138 0.05277 A139 0.03816 A140 -0.00148 A141 0.04330 A142 -0.13754 D1 -0.02638 D2 0.03556 D3 0.03030 D4 -0.03144 D5 -0.01641 D6 0.04813 D7 0.03510 D8 0.04939 D9 -0.02811 D10 -0.01383 D11 -0.01286 D12 -0.00451 D13 0.02548 D14 0.03383 D15 0.01857 D16 0.03602 D17 -0.03020 D18 -0.01275 D19 -0.05038 D20 -0.00346 D21 -0.01184 D22 -0.02201 D23 -0.00479 D24 -0.01759 D25 0.00359 D26 -0.00922 D27 0.00047 D28 -0.01615 D29 -0.06288 D30 0.01220 D31 -0.04524 D32 0.02985 D33 0.00466 D34 0.01803 D35 -0.00290 D36 0.01047 D37 -0.02392 D38 -0.02713 D39 -0.02592 D40 -0.01631 D41 -0.01953 D42 -0.01832 D43 0.01226 D44 0.06027 D45 -0.00025 D46 0.04777 D47 -0.02153 D48 -0.03079 D49 -0.00174 D50 -0.01100 D51 0.01983 D52 -0.02489 D53 0.00061 D54 -0.04411 D55 -0.00738 D56 -0.00691 D57 0.00208 D58 0.00255 D59 0.01694 D60 0.01474 D61 0.01831 D62 0.00705 D63 0.00486 D64 0.00843 D65 -0.03121 D66 0.01649 D67 -0.03149 D68 0.01621 D69 -0.01953 D70 0.00753 D71 -0.01621 D72 -0.00473 D73 0.02233 D74 -0.00141 D75 0.00417 D76 0.03122 D77 0.00748 D78 0.00088 D79 -0.02949 D80 -0.01964 D81 -0.00707 D82 -0.03744 D83 -0.02759 D84 0.00858 D85 -0.02179 D86 -0.01194 D87 0.03771 D88 0.01808 D89 0.01940 D90 -0.00275 D91 -0.02863 D92 -0.03324 D93 -0.02751 D94 -0.05339 D95 -0.05800 D96 -0.04691 D97 -0.07279 D98 -0.07740 D99 0.04137 D100 0.08870 D101 0.03676 D102 0.06067 D103 0.10801 D104 0.05607 D105 0.07283 D106 0.12017 D107 0.06823 D108 0.18858 D109 0.19904 D110 0.19318 D111 0.03408 D112 0.06305 D113 0.01245 D114 0.00728 D115 0.03624 D116 -0.01436 D117 0.05149 D118 0.08045 D119 0.02985 D120 0.00616 D121 0.01495 D122 -0.02521 D123 0.05592 D124 0.01036 D125 0.03416 D126 0.07426 D127 0.02870 D128 0.05250 D129 0.04588 D130 0.00032 D131 0.02412 D132 -0.06598 D133 -0.03440 D134 -0.05177 D135 -0.07685 D136 -0.08659 D137 -0.04627 D138 -0.06101 D139 -0.07076 D140 -0.03044 D141 -0.07259 D142 -0.08233 D143 -0.04201 D144 -0.00288 D145 0.01644 D146 0.01083 D147 -0.09107 D148 -0.11610 D149 -0.09350 D150 -0.14410 D151 -0.16913 D152 -0.14653 D153 -0.10934 D154 -0.13436 D155 -0.11177 D156 -0.02958 D157 -0.00777 D158 -0.01981 D159 0.05674 D160 0.07488 D161 0.03640 D162 0.05454 D163 0.04528 D164 0.06342 D165 0.00879 D166 0.00357 D167 0.03959 D168 -0.08167 D169 -0.03475 D170 -0.04300 D171 0.00391 D172 -0.07707 D173 -0.03016 D174 -0.03903 D175 -0.03139 D176 -0.02153 D177 0.04886 D178 0.06720 D179 0.02718 D180 0.06314 D181 0.06516 D182 0.10151 D183 -0.00433 D184 -0.02540 D185 -0.02625 D186 0.06722 D187 0.07254 D188 0.06002 D189 0.00925 D190 -0.00505 D191 -0.06803 D192 0.09537 D193 0.05417 D194 0.17628 D195 -0.13113 D196 -0.16180 D197 -0.14504 D198 -0.02689 D199 -0.04579 D200 0.02123 D201 -0.14993 D202 -0.19190 D203 -0.12707 D204 -0.16239 D205 -0.14873 D206 -0.13133 D207 0.09393 D208 0.13876 D209 0.05845 Cosine: 0.106 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.64910 -0.16618 -1.20302 0.72895 0.29739 DIIS coeff's: -0.47990 0.17367 Cosine: 0.950 > 0.500 Length: 1.392 GDIIS step was calculated using 7 of the last 95 vectors. Iteration 1 RMS(Cart)= 0.00262742 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00001 0.00004 -0.00002 0.00002 2.05602 R2 2.04043 -0.00001 0.00000 -0.00002 -0.00002 2.04041 R3 2.05246 -0.00001 0.00006 -0.00003 0.00002 2.05248 R4 2.04687 0.00000 0.00007 -0.00003 0.00004 2.04690 R5 2.04991 0.00000 0.00006 -0.00004 0.00002 2.04993 R6 2.09108 -0.00000 0.00009 0.00002 0.00011 2.09119 R7 2.08653 -0.00001 -0.00009 -0.00002 -0.00011 2.08642 R8 2.07771 -0.00001 0.00007 -0.00002 0.00005 2.07776 R9 2.08005 -0.00001 -0.00002 0.00004 0.00002 2.08007 R10 2.06952 0.00001 0.00002 -0.00001 0.00001 2.06953 R11 2.07533 0.00001 -0.00000 0.00002 0.00001 2.07535 R12 2.06668 0.00000 0.00004 0.00000 0.00004 2.06672 R13 2.07671 0.00004 -0.00002 0.00001 -0.00001 2.07670 R14 2.06601 0.00001 -0.00000 0.00002 0.00002 2.06603 R15 2.06889 -0.00000 -0.00001 -0.00002 -0.00003 2.06887 R16 2.06594 0.00001 0.00004 0.00001 0.00005 2.06599 R17 2.06939 -0.00001 -0.00002 -0.00003 -0.00005 2.06934 R18 2.06485 0.00001 -0.00002 -0.00001 -0.00003 2.06482 R19 2.06501 -0.00000 0.00001 -0.00001 -0.00000 2.06500 R20 1.91042 -0.00002 0.00001 -0.00002 -0.00001 1.91041 R21 1.92454 -0.00006 0.00006 -0.00005 0.00001 1.92455 R22 1.91041 0.00006 0.00024 -0.00004 0.00020 1.91061 R23 1.90749 0.00008 0.00028 -0.00002 0.00027 1.90775 R24 1.85196 -0.00001 0.00001 0.00002 0.00003 1.85199 R25 1.84824 0.00003 0.00004 0.00001 0.00004 1.84828 R26 1.86419 -0.00007 0.00002 0.00008 0.00010 1.86429 R27 2.53393 -0.00002 -0.00001 0.00000 -0.00001 2.53392 R28 2.53058 -0.00000 0.00000 -0.00000 -0.00000 2.53058 R29 2.46516 0.00003 0.00002 0.00000 0.00002 2.46518 R30 2.62448 -0.00003 -0.00003 -0.00005 -0.00008 2.62440 R31 2.63314 0.00002 0.00000 -0.00000 0.00000 2.63314 R32 2.67290 0.00003 0.00007 -0.00001 0.00006 2.67295 R33 2.62183 0.00003 0.00001 -0.00001 0.00000 2.62183 R34 2.52253 0.00001 -0.00001 0.00002 0.00001 2.52254 R35 2.63531 -0.00005 0.00005 -0.00002 0.00004 2.63535 R36 2.55098 -0.00003 0.00004 -0.00003 0.00001 2.55099 R37 2.55380 -0.00004 -0.00013 -0.00001 -0.00014 2.55366 R38 2.52861 -0.00001 -0.00001 0.00001 -0.00001 2.52860 R39 2.85631 0.00001 0.00008 -0.00004 0.00004 2.85635 R40 2.65008 0.00001 -0.00006 0.00001 -0.00004 2.65004 R41 2.55503 -0.00001 0.00001 -0.00000 0.00001 2.55504 R42 2.59966 0.00006 0.00000 0.00005 0.00005 2.59971 R43 2.80216 -0.00004 0.00003 -0.00009 -0.00005 2.80211 R44 2.87240 0.00001 -0.00006 -0.00000 -0.00006 2.87233 R45 2.60912 0.00025 0.00029 0.00020 0.00049 2.60961 R46 2.32634 -0.00004 0.00002 -0.00006 -0.00004 2.32630 R47 2.93337 -0.00000 0.00029 -0.00000 0.00029 2.93366 R48 2.90939 0.00004 -0.00013 0.00005 -0.00008 2.90931 R49 2.65396 -0.00002 -0.00018 0.00006 -0.00013 2.65383 R50 2.92111 0.00005 0.00011 0.00006 0.00016 2.92127 R51 2.90457 -0.00010 -0.00010 0.00009 -0.00001 2.90457 R52 2.66097 0.00002 -0.00015 0.00007 -0.00008 2.66090 R53 2.89548 -0.00002 -0.00007 0.00000 -0.00007 2.89542 R54 2.70519 0.00006 -0.00009 0.00004 -0.00006 2.70513 R55 2.94599 -0.00006 -0.00004 -0.00012 -0.00016 2.94584 R56 2.67132 -0.00008 -0.00002 -0.00007 -0.00009 2.67123 R57 2.88857 -0.00001 -0.00007 0.00007 -0.00000 2.88857 R58 2.73933 -0.00001 -0.00001 -0.00000 -0.00001 2.73932 R59 2.86639 -0.00002 -0.00005 0.00010 0.00005 2.86644 R60 2.69417 -0.00001 0.00002 0.00001 0.00002 2.69420 R61 2.70888 0.00003 0.00011 -0.00001 0.00010 2.70898 R62 2.72134 -0.00000 0.00004 -0.00007 -0.00003 2.72131 R63 2.72710 0.00004 -0.00012 0.00004 -0.00008 2.72703 R64 2.71400 0.00006 0.00034 0.00005 0.00039 2.71439 R65 2.71803 0.00001 -0.00017 0.00004 -0.00013 2.71790 R66 2.75111 -0.00019 0.00023 -0.00003 0.00020 2.75131 R67 3.02554 -0.00001 0.00014 -0.00002 0.00012 3.02565 R68 1.83729 0.00001 0.00009 -0.00003 0.00006 1.83735 R69 3.03565 0.00003 0.00003 -0.00003 0.00000 3.03565 R70 1.83752 0.00001 0.00005 -0.00002 0.00003 1.83755 R71 3.00976 0.00001 -0.00002 -0.00001 -0.00004 3.00973 R72 1.85848 -0.00013 -0.00019 0.00004 -0.00015 1.85833 R73 3.02600 0.00004 -0.00010 -0.00003 -0.00013 3.02587 R74 1.83609 0.00002 0.00002 -0.00001 0.00001 1.83610 R75 2.81107 0.00003 0.00005 -0.00001 0.00003 2.81110 R76 2.81202 0.00002 0.00004 0.00001 0.00005 2.81207 R77 2.78803 0.00001 -0.00002 -0.00001 -0.00003 2.78800 R78 3.02722 -0.00011 0.00013 -0.00008 0.00005 3.02727 R79 3.04700 0.00002 0.00010 0.00003 0.00013 3.04714 R80 3.00486 -0.00018 -0.00022 -0.00011 -0.00033 3.00453 R81 3.03501 0.00008 -0.00058 -0.00006 -0.00064 3.03437 R82 3.12695 -0.00003 0.00048 0.00009 0.00057 3.12751 A1 2.01999 0.00001 0.00000 0.00001 0.00001 2.02000 A2 2.01350 0.00001 -0.00002 -0.00000 -0.00002 2.01348 A3 2.24961 -0.00002 0.00001 -0.00001 0.00001 2.24962 A4 2.17189 -0.00001 0.00003 -0.00002 0.00001 2.17190 A5 2.13314 -0.00001 -0.00005 0.00003 -0.00002 2.13312 A6 1.97801 0.00002 0.00001 -0.00001 0.00001 1.97802 A7 2.03016 -0.00005 -0.00005 0.00000 -0.00005 2.03011 A8 1.93302 -0.00001 0.00002 -0.00001 0.00001 1.93303 A9 2.31864 0.00006 -0.00001 0.00000 -0.00001 2.31864 A10 2.21935 0.00002 0.00005 -0.00002 0.00002 2.21937 A11 1.83571 0.00001 -0.00002 -0.00001 -0.00003 1.83568 A12 2.22811 -0.00003 -0.00002 0.00003 0.00001 2.22812 A13 2.05756 0.00003 -0.00002 0.00002 0.00000 2.05757 A14 2.14428 0.00000 -0.00001 -0.00001 -0.00002 2.14426 A15 2.08131 -0.00003 0.00003 -0.00001 0.00002 2.08133 A16 2.06592 -0.00000 0.00008 -0.00002 0.00006 2.06598 A17 2.06477 0.00001 -0.00006 0.00003 -0.00004 2.06474 A18 2.15240 -0.00000 -0.00002 -0.00001 -0.00003 2.15237 A19 2.13618 -0.00002 -0.00012 -0.00005 -0.00016 2.13601 A20 2.00567 0.00002 0.00005 0.00003 0.00009 2.00575 A21 2.14097 0.00001 0.00008 0.00002 0.00009 2.14106 A22 2.08061 0.00001 -0.00006 0.00004 -0.00002 2.08060 A23 2.03632 -0.00000 0.00007 -0.00004 0.00003 2.03635 A24 2.16624 -0.00001 -0.00001 -0.00000 -0.00002 2.16623 A25 2.02423 0.00001 0.00008 -0.00001 0.00007 2.02431 A26 2.12416 0.00000 0.00008 -0.00000 0.00008 2.12424 A27 2.13474 -0.00002 -0.00016 0.00001 -0.00015 2.13459 A28 2.01721 0.00000 -0.00004 -0.00009 -0.00013 2.01708 A29 2.15909 0.00002 -0.00010 0.00019 0.00009 2.15919 A30 2.10629 -0.00001 0.00013 -0.00007 0.00006 2.10635 A31 1.82906 0.00000 -0.00020 0.00005 -0.00015 1.82891 A32 1.90702 -0.00000 -0.00014 0.00001 -0.00013 1.90689 A33 1.93848 0.00000 0.00020 -0.00000 0.00019 1.93868 A34 1.92588 0.00000 0.00016 0.00004 0.00020 1.92608 A35 1.93567 -0.00001 0.00001 -0.00013 -0.00011 1.93556 A36 1.92557 0.00001 -0.00004 0.00003 -0.00001 1.92556 A37 1.93399 0.00000 -0.00038 0.00006 -0.00032 1.93366 A38 1.94773 0.00000 0.00004 -0.00001 0.00003 1.94777 A39 1.94609 0.00001 0.00006 0.00005 0.00011 1.94620 A40 1.77485 0.00001 0.00018 -0.00012 0.00006 1.77491 A41 1.96298 0.00002 0.00013 0.00005 0.00018 1.96315 A42 1.89134 -0.00003 -0.00001 -0.00005 -0.00006 1.89128 A43 1.90075 -0.00000 -0.00009 -0.00009 -0.00018 1.90057 A44 1.90440 0.00002 0.00002 -0.00022 -0.00020 1.90420 A45 1.89376 -0.00000 -0.00021 0.00015 -0.00005 1.89371 A46 1.76394 -0.00001 -0.00014 0.00002 -0.00012 1.76381 A47 1.98430 0.00003 0.00022 -0.00008 0.00013 1.98444 A48 2.01137 -0.00004 0.00020 0.00019 0.00039 2.01176 A49 1.92134 0.00003 -0.00016 0.00005 -0.00011 1.92122 A50 1.93656 0.00001 -0.00006 0.00006 -0.00001 1.93655 A51 1.89651 -0.00001 0.00011 -0.00004 0.00007 1.89657 A52 1.79584 -0.00000 0.00012 -0.00006 0.00006 1.79590 A53 2.02528 -0.00002 -0.00010 -0.00003 -0.00012 2.02515 A54 1.88617 -0.00001 0.00010 0.00003 0.00012 1.88629 A55 1.96516 -0.00000 -0.00011 0.00001 -0.00010 1.96506 A56 1.94344 0.00001 -0.00001 0.00003 0.00002 1.94346 A57 1.94217 0.00001 0.00004 0.00003 0.00007 1.94224 A58 1.80263 -0.00001 -0.00005 0.00006 0.00001 1.80264 A59 1.92844 0.00005 -0.00002 0.00002 -0.00000 1.92844 A60 1.87548 -0.00006 0.00015 -0.00015 -0.00000 1.87547 A61 1.90520 -0.00005 -0.00005 -0.00008 -0.00013 1.90507 A62 1.92289 -0.00000 -0.00027 0.00013 -0.00014 1.92274 A63 1.88935 0.00003 0.00002 0.00001 0.00004 1.88939 A64 1.98478 0.00004 0.00033 0.00002 0.00035 1.98512 A65 1.85717 -0.00003 0.00009 -0.00002 0.00007 1.85723 A66 1.90125 0.00000 -0.00012 -0.00006 -0.00018 1.90106 A67 1.89464 -0.00006 0.00014 0.00004 0.00018 1.89482 A68 1.91064 0.00000 0.00010 0.00004 0.00014 1.91078 A69 1.92867 0.00001 -0.00008 -0.00014 -0.00023 1.92844 A70 1.98160 0.00002 0.00002 -0.00008 -0.00006 1.98154 A71 1.81436 0.00003 -0.00007 -0.00002 -0.00009 1.81427 A72 1.93196 0.00000 -0.00012 0.00016 0.00004 1.93200 A73 1.92641 0.00003 0.00006 0.00006 0.00012 1.92653 A74 1.87259 -0.00001 -0.00009 0.00005 -0.00004 1.87255 A75 1.92177 -0.00001 0.00006 0.00010 0.00016 1.92194 A76 2.02327 -0.00006 0.00005 0.00003 0.00008 2.02335 A77 1.81161 -0.00000 0.00007 -0.00012 -0.00005 1.81156 A78 1.90723 0.00006 -0.00015 -0.00012 -0.00027 1.90696 A79 1.87818 0.00002 0.00016 0.00007 0.00023 1.87842 A80 1.86775 -0.00002 0.00011 -0.00012 -0.00002 1.86773 A81 1.92504 -0.00001 -0.00021 -0.00006 -0.00027 1.92478 A82 2.03240 -0.00002 0.00018 -0.00002 0.00016 2.03256 A83 1.85756 0.00001 -0.00005 0.00000 -0.00004 1.85752 A84 1.90231 0.00002 -0.00021 0.00012 -0.00009 1.90222 A85 1.90335 -0.00000 0.00006 0.00003 0.00009 1.90344 A86 1.91473 0.00004 -0.00018 0.00007 -0.00010 1.91463 A87 1.84555 -0.00004 0.00044 -0.00009 0.00036 1.84591 A88 1.95062 -0.00001 0.00011 0.00001 0.00012 1.95074 A89 1.91060 0.00007 0.00009 0.00000 0.00009 1.91069 A90 1.93583 -0.00006 -0.00049 -0.00004 -0.00053 1.93530 A91 1.91212 -0.00002 0.00010 -0.00005 0.00004 1.91216 A92 1.92351 0.00005 -0.00009 -0.00007 -0.00017 1.92334 A93 1.86200 0.00013 -0.00031 -0.00013 -0.00045 1.86156 A94 1.92404 0.00005 0.00001 0.00002 0.00003 1.92407 A95 1.91072 0.00005 0.00008 0.00005 0.00012 1.91084 A96 1.93043 -0.00026 0.00022 0.00019 0.00041 1.93083 A97 1.93489 0.00001 -0.00002 0.00001 -0.00001 1.93489 A98 2.07326 0.00001 -0.00000 -0.00000 -0.00001 2.07325 A99 1.83240 -0.00003 -0.00001 0.00001 -0.00001 1.83239 A100 1.84542 0.00001 0.00000 0.00002 0.00002 1.84545 A101 2.23323 0.00002 -0.00034 -0.00005 -0.00040 2.23283 A102 2.17623 -0.00001 0.00004 -0.00000 0.00003 2.17626 A103 2.05671 -0.00000 -0.00003 -0.00001 -0.00005 2.05666 A104 2.11245 0.00002 -0.00002 0.00002 0.00001 2.11246 A105 2.11260 -0.00002 0.00005 -0.00001 0.00005 2.11265 A106 2.05807 0.00001 0.00024 0.00007 0.00030 2.05838 A107 2.02834 0.00001 0.00014 0.00009 0.00022 2.02857 A108 2.07912 -0.00001 0.00034 0.00002 0.00036 2.07949 A109 2.03518 0.00001 -0.00109 -0.00018 -0.00127 2.03391 A110 2.01014 0.00000 -0.00078 -0.00030 -0.00107 2.00907 A111 2.11148 -0.00004 -0.00145 -0.00016 -0.00161 2.10987 A112 1.94487 -0.00000 -0.00006 -0.00002 -0.00008 1.94479 A113 1.95480 -0.00002 0.00016 0.00004 0.00020 1.95500 A114 1.89223 0.00004 0.00007 -0.00001 0.00005 1.89228 A115 1.92145 0.00001 0.00020 0.00010 0.00030 1.92174 A116 1.94306 0.00002 0.00008 -0.00001 0.00007 1.94313 A117 1.89969 -0.00003 -0.00026 0.00005 -0.00021 1.89948 A118 1.85853 0.00002 0.00011 0.00005 0.00017 1.85870 A119 1.90799 -0.00000 -0.00011 0.00030 0.00019 1.90819 A120 1.91418 0.00003 0.00019 -0.00010 0.00008 1.91426 A121 2.13612 0.00004 0.00008 0.00005 0.00013 2.13626 A122 2.10647 0.00016 -0.00048 -0.00001 -0.00049 2.10597 A123 2.11097 -0.00009 -0.00016 0.00026 0.00009 2.11107 A124 2.21647 -0.00045 0.00069 -0.00001 0.00068 2.21715 A125 1.81049 0.00001 -0.00006 0.00004 -0.00002 1.81046 A126 2.01405 -0.00003 -0.00004 -0.00011 -0.00015 2.01390 A127 1.78033 0.00000 0.00007 0.00008 0.00015 1.78049 A128 2.02421 -0.00000 0.00019 0.00003 0.00022 2.02443 A129 1.77771 -0.00001 -0.00011 -0.00006 -0.00017 1.77754 A130 2.02206 0.00003 -0.00007 0.00003 -0.00004 2.02202 A131 2.05193 0.00000 -0.00004 0.00007 0.00004 2.05197 A132 1.86013 -0.00003 -0.00047 0.00004 -0.00044 1.85969 A133 1.72682 -0.00001 0.00027 -0.00013 0.00015 1.72696 A134 1.98406 0.00001 0.00001 -0.00027 -0.00026 1.98380 A135 2.01777 0.00002 -0.00032 0.00005 -0.00027 2.01750 A136 1.78822 -0.00000 0.00064 0.00029 0.00093 1.78915 A137 2.05379 0.00000 0.00028 0.00009 0.00037 2.05416 A138 1.75099 0.00002 -0.00019 -0.00031 -0.00051 1.75048 A139 1.73583 0.00018 0.00004 0.00008 0.00012 1.73595 A140 2.07552 0.00004 0.00013 0.00015 0.00027 2.07579 A141 1.98029 -0.00008 -0.00030 -0.00010 -0.00040 1.97989 A142 1.81989 -0.00015 0.00004 0.00008 0.00012 1.82001 D1 3.12533 0.00001 -0.00011 -0.00003 -0.00014 3.12519 D2 -0.03107 -0.00000 -0.00014 0.00003 -0.00011 -0.03118 D3 -3.14115 -0.00001 0.00011 0.00002 0.00014 -3.14101 D4 0.01521 0.00001 0.00014 -0.00003 0.00011 0.01531 D5 -3.10442 -0.00000 0.00008 0.00006 0.00014 -3.10428 D6 0.01905 -0.00001 0.00005 -0.00002 0.00002 0.01908 D7 3.10428 -0.00000 -0.00026 0.00002 -0.00025 3.10404 D8 0.20971 -0.00005 0.00108 0.00014 0.00122 0.21094 D9 -0.01965 0.00000 -0.00024 0.00010 -0.00014 -0.01978 D10 -2.91421 -0.00005 0.00111 0.00022 0.00133 -2.91288 D11 0.04343 -0.00000 0.00054 0.00000 0.00055 0.04398 D12 -3.09305 -0.00001 0.00043 0.00018 0.00061 -3.09245 D13 3.13619 -0.00001 -0.00019 -0.00005 -0.00024 3.13594 D14 -0.00030 -0.00001 -0.00031 0.00012 -0.00019 -0.00048 D15 -0.05732 0.00000 -0.00050 -0.00001 -0.00051 -0.05783 D16 3.09250 0.00000 -0.00042 -0.00037 -0.00079 3.09171 D17 -3.13661 0.00001 0.00044 0.00006 0.00050 -3.13611 D18 0.01321 0.00001 0.00051 -0.00029 0.00022 0.01343 D19 -0.01127 0.00002 0.00017 -0.00006 0.00010 -0.01116 D20 3.07061 0.00000 -0.00073 -0.00013 -0.00087 3.06974 D21 -0.00078 -0.00000 -0.00023 -0.00001 -0.00024 -0.00102 D22 3.13459 0.00001 -0.00008 -0.00023 -0.00031 3.13428 D23 0.01108 0.00001 0.00032 -0.00013 0.00019 0.01127 D24 2.91599 0.00006 -0.00104 -0.00026 -0.00130 2.91469 D25 -3.12537 -0.00000 0.00020 0.00005 0.00025 -3.12513 D26 -0.22046 0.00005 -0.00116 -0.00008 -0.00124 -0.22170 D27 0.03231 -0.00001 0.00020 0.00002 0.00023 0.03254 D28 -3.11721 -0.00001 0.00013 0.00037 0.00050 -3.11671 D29 -2.97344 0.00000 -0.00139 0.00001 -0.00138 -2.97481 D30 -0.34380 0.00002 0.00011 0.00038 0.00050 -0.34330 D31 0.17649 0.00000 -0.00132 -0.00035 -0.00167 0.17483 D32 2.80613 0.00002 0.00019 0.00002 0.00021 2.80635 D33 0.01853 -0.00001 0.00008 -0.00010 -0.00002 0.01852 D34 3.12943 -0.00001 0.00042 0.00010 0.00052 3.12996 D35 -3.10810 -0.00001 0.00035 -0.00004 0.00031 -3.10780 D36 0.00279 -0.00000 0.00069 0.00016 0.00085 0.00364 D37 -0.97451 0.00001 -0.00150 -0.00063 -0.00214 -0.97665 D38 1.02769 0.00001 -0.00173 -0.00054 -0.00228 1.02541 D39 -3.11045 0.00000 -0.00163 -0.00065 -0.00229 -3.11273 D40 2.15214 0.00001 -0.00177 -0.00069 -0.00246 2.14968 D41 -2.12885 0.00001 -0.00201 -0.00060 -0.00260 -2.13145 D42 0.01620 0.00000 -0.00191 -0.00071 -0.00261 0.01359 D43 3.09243 0.00001 0.00101 0.00066 0.00167 3.09410 D44 -0.10590 -0.00001 0.00112 0.00068 0.00180 -0.10410 D45 -0.02059 0.00001 0.00069 0.00048 0.00117 -0.01941 D46 3.06427 -0.00001 0.00081 0.00050 0.00130 3.06557 D47 -0.00319 0.00002 0.00014 0.00004 0.00018 -0.00301 D48 -3.13403 0.00002 -0.00027 0.00002 -0.00025 -3.13427 D49 3.13414 0.00000 -0.00043 -0.00014 -0.00056 3.13357 D50 0.00330 0.00000 -0.00084 -0.00016 -0.00100 0.00231 D51 -3.12827 -0.00002 -0.00117 -0.00065 -0.00182 -3.13009 D52 0.07006 0.00000 -0.00128 -0.00067 -0.00195 0.06812 D53 0.01748 -0.00001 -0.00061 -0.00047 -0.00109 0.01639 D54 -3.06737 0.00001 -0.00072 -0.00050 -0.00122 -3.06858 D55 3.13791 -0.00004 -0.00215 -0.00141 -0.00356 3.13435 D56 -0.04050 -0.00001 -0.00243 -0.00058 -0.00302 -0.04351 D57 -0.01451 -0.00004 -0.00174 -0.00139 -0.00312 -0.01764 D58 3.09027 -0.00000 -0.00202 -0.00056 -0.00258 3.08769 D59 -2.13643 -0.00000 0.00202 0.00067 0.00270 -2.13373 D60 2.12023 0.00000 0.00214 0.00069 0.00283 2.12306 D61 -0.01909 0.00000 0.00196 0.00070 0.00266 -0.01644 D62 1.01661 -0.00001 0.00158 0.00065 0.00224 1.01884 D63 -1.00992 -0.00000 0.00170 0.00067 0.00237 -1.00755 D64 3.13394 -0.00000 0.00152 0.00068 0.00220 3.13614 D65 -2.97066 0.00004 0.00177 0.00073 0.00250 -2.96816 D66 -0.36585 -0.00000 -0.00494 -0.00057 -0.00551 -0.37136 D67 0.20654 0.00001 0.00204 -0.00007 0.00197 0.20851 D68 2.81135 -0.00004 -0.00467 -0.00137 -0.00604 2.80531 D69 -0.62269 0.00001 0.00075 -0.00025 0.00050 -0.62219 D70 -2.68774 -0.00001 0.00083 -0.00030 0.00053 -2.68721 D71 1.53989 0.00001 0.00068 -0.00028 0.00040 1.54029 D72 1.44962 0.00001 0.00072 -0.00029 0.00043 1.45004 D73 -0.61544 -0.00001 0.00080 -0.00035 0.00046 -0.61498 D74 -2.67099 0.00002 0.00066 -0.00033 0.00033 -2.67066 D75 -2.81409 -0.00002 0.00086 -0.00039 0.00047 -2.81362 D76 1.40404 -0.00004 0.00095 -0.00045 0.00050 1.40454 D77 -0.65151 -0.00001 0.00080 -0.00043 0.00037 -0.65114 D78 -1.78570 0.00000 -0.00115 0.00006 -0.00108 -1.78678 D79 0.36918 -0.00000 -0.00131 0.00019 -0.00112 0.36806 D80 2.46222 0.00000 -0.00120 0.00010 -0.00109 2.46113 D81 2.43502 -0.00000 -0.00082 0.00007 -0.00075 2.43427 D82 -1.69329 -0.00001 -0.00098 0.00019 -0.00079 -1.69408 D83 0.39976 -0.00000 -0.00087 0.00010 -0.00077 0.39899 D84 0.36363 -0.00001 -0.00105 0.00009 -0.00096 0.36267 D85 2.51851 -0.00002 -0.00121 0.00021 -0.00100 2.51751 D86 -1.67163 -0.00001 -0.00110 0.00012 -0.00097 -1.67261 D87 -0.82568 -0.00001 -0.00036 -0.00011 -0.00047 -0.82615 D88 1.35912 0.00001 -0.00072 0.00004 -0.00067 1.35845 D89 -2.97601 0.00001 -0.00044 -0.00010 -0.00054 -2.97655 D90 0.60442 0.00001 0.00035 0.00019 0.00054 0.60496 D91 -1.49394 0.00000 0.00045 0.00012 0.00056 -1.49338 D92 2.78800 0.00005 0.00031 0.00025 0.00056 2.78856 D93 2.60829 0.00003 0.00027 -0.00008 0.00019 2.60847 D94 0.50992 0.00002 0.00037 -0.00016 0.00021 0.51013 D95 -1.49132 0.00007 0.00023 -0.00002 0.00021 -1.49111 D96 -1.50929 -0.00001 0.00054 0.00012 0.00065 -1.50864 D97 2.67553 -0.00001 0.00063 0.00004 0.00067 2.67620 D98 0.67428 0.00003 0.00050 0.00018 0.00067 0.67496 D99 -2.93329 -0.00002 -0.00091 -0.00017 -0.00108 -2.93437 D100 -0.80421 -0.00005 -0.00066 -0.00015 -0.00081 -0.80501 D101 1.29643 -0.00001 -0.00084 -0.00001 -0.00085 1.29558 D102 1.34875 -0.00002 -0.00075 0.00000 -0.00074 1.34801 D103 -2.80535 -0.00005 -0.00050 0.00002 -0.00047 -2.80582 D104 -0.70471 -0.00002 -0.00068 0.00016 -0.00052 -0.70522 D105 -0.79828 -0.00003 -0.00102 -0.00001 -0.00103 -0.79931 D106 1.33081 -0.00006 -0.00077 0.00001 -0.00076 1.33004 D107 -2.85174 -0.00002 -0.00096 0.00015 -0.00081 -2.85255 D108 2.23932 -0.00010 0.00155 -0.00050 0.00105 2.24037 D109 -1.92625 -0.00008 0.00143 -0.00056 0.00086 -1.92538 D110 0.09862 -0.00010 0.00154 -0.00046 0.00108 0.09970 D111 2.78761 -0.00002 -0.00050 0.00034 -0.00015 2.78746 D112 0.65457 0.00001 -0.00047 0.00021 -0.00026 0.65431 D113 -1.43677 -0.00002 -0.00036 0.00043 0.00007 -1.43670 D114 -1.44123 0.00001 -0.00065 0.00039 -0.00025 -1.44149 D115 2.70891 0.00005 -0.00062 0.00026 -0.00036 2.70855 D116 0.61757 0.00001 -0.00051 0.00048 -0.00003 0.61754 D117 0.71002 -0.00002 -0.00065 0.00034 -0.00031 0.70971 D118 -1.42303 0.00002 -0.00062 0.00021 -0.00041 -1.42344 D119 2.76882 -0.00001 -0.00051 0.00043 -0.00008 2.76874 D120 1.24438 -0.00001 -0.00049 0.00038 -0.00011 1.24427 D121 -0.93101 -0.00003 -0.00029 0.00036 0.00007 -0.93093 D122 -2.93597 -0.00001 -0.00045 0.00044 -0.00001 -2.93598 D123 1.94796 -0.00003 0.00037 0.00010 0.00047 1.94843 D124 -0.14736 -0.00001 -0.00001 0.00022 0.00021 -0.14714 D125 -2.27168 -0.00002 0.00019 0.00007 0.00026 -2.27142 D126 -2.22207 -0.00003 0.00020 0.00017 0.00037 -2.22170 D127 1.96580 -0.00001 -0.00017 0.00028 0.00011 1.96591 D128 -0.15852 -0.00003 0.00002 0.00013 0.00015 -0.15837 D129 -0.18306 -0.00001 0.00022 0.00015 0.00037 -0.18269 D130 -2.27837 0.00001 -0.00016 0.00026 0.00011 -2.27827 D131 1.88049 -0.00000 0.00004 0.00012 0.00015 1.88064 D132 1.51782 0.00003 -0.00119 -0.00053 -0.00172 1.51610 D133 -0.67875 -0.00000 -0.00107 -0.00058 -0.00164 -0.68039 D134 -2.63356 0.00002 -0.00107 -0.00058 -0.00165 -2.63521 D135 0.95510 0.00002 0.00085 0.00002 0.00087 0.95597 D136 3.06849 0.00004 0.00087 0.00012 0.00099 3.06948 D137 -1.07731 0.00008 0.00071 0.00010 0.00081 -1.07650 D138 -1.19011 0.00006 0.00089 0.00001 0.00090 -1.18921 D139 0.92328 0.00007 0.00091 0.00011 0.00102 0.92430 D140 3.06066 0.00012 0.00074 0.00010 0.00084 3.06150 D141 3.02515 0.00007 0.00065 0.00008 0.00072 3.02588 D142 -1.14464 0.00008 0.00067 0.00017 0.00084 -1.14380 D143 0.99275 0.00013 0.00050 0.00016 0.00066 0.99341 D144 -2.06359 0.00007 0.00060 0.00029 0.00089 -2.06270 D145 -0.01775 0.00001 0.00060 0.00019 0.00079 -0.01696 D146 2.12863 0.00005 0.00098 0.00016 0.00114 2.12977 D147 -2.71626 0.00007 -0.00002 -0.00005 -0.00007 -2.71633 D148 1.45408 0.00004 -0.00009 0.00005 -0.00003 1.45405 D149 -0.66154 0.00011 -0.00033 -0.00014 -0.00047 -0.66202 D150 1.44675 0.00014 -0.00030 -0.00007 -0.00036 1.44639 D151 -0.66609 0.00010 -0.00036 0.00004 -0.00033 -0.66642 D152 -2.78172 0.00018 -0.00060 -0.00016 -0.00077 -2.78248 D153 -0.58604 0.00008 -0.00014 -0.00010 -0.00024 -0.58627 D154 -2.69888 0.00005 -0.00020 0.00000 -0.00020 -2.69907 D155 1.46868 0.00012 -0.00044 -0.00019 -0.00064 1.46804 D156 -1.39044 0.00004 0.00059 -0.00002 0.00057 -1.38988 D157 0.63930 -0.00001 0.00068 -0.00006 0.00062 0.63993 D158 2.77312 0.00003 0.00060 -0.00008 0.00052 2.77363 D159 -3.01863 0.00005 -0.00157 -0.00005 -0.00162 -3.02026 D160 0.41325 -0.00001 0.00003 0.00010 0.00012 0.41337 D161 -0.85734 0.00004 -0.00152 0.00009 -0.00144 -0.85878 D162 2.57454 -0.00003 0.00008 0.00023 0.00031 2.57485 D163 1.18127 0.00004 -0.00151 -0.00013 -0.00164 1.17962 D164 -1.67003 -0.00003 0.00009 0.00001 0.00010 -1.66993 D165 1.68130 0.00002 0.00004 -0.00036 -0.00032 1.68099 D166 -0.38071 -0.00001 -0.00010 -0.00041 -0.00051 -0.38122 D167 -2.54928 0.00003 -0.00012 -0.00031 -0.00043 -2.54971 D168 3.09697 0.00004 -0.00021 0.00070 0.00050 3.09746 D169 -0.10319 0.00002 -0.00010 0.00072 0.00063 -0.10256 D170 -1.08532 0.00004 0.00019 0.00070 0.00089 -1.08443 D171 1.99771 0.00002 0.00031 0.00072 0.00102 1.99874 D172 1.01525 0.00005 0.00009 0.00078 0.00087 1.01612 D173 -2.18491 0.00003 0.00020 0.00080 0.00100 -2.18390 D174 1.73416 0.00006 -0.00035 -0.00001 -0.00036 1.73380 D175 -0.29826 0.00004 -0.00041 -0.00006 -0.00047 -0.29873 D176 -2.50332 0.00005 -0.00047 -0.00012 -0.00058 -2.50391 D177 2.73203 -0.00003 -0.00080 -0.00043 -0.00122 2.73081 D178 0.68392 -0.00004 -0.00115 -0.00042 -0.00157 0.68235 D179 -1.47655 -0.00004 -0.00101 -0.00041 -0.00142 -1.47796 D180 -2.05302 -0.00006 -0.00081 -0.00160 -0.00240 -2.05542 D181 0.01462 0.00001 -0.00083 -0.00171 -0.00253 0.01208 D182 2.13812 -0.00006 -0.00063 -0.00153 -0.00216 2.13596 D183 2.74689 0.00001 0.00020 -0.00011 0.00009 2.74698 D184 0.51346 0.00002 0.00003 -0.00011 -0.00008 0.51338 D185 -1.69399 0.00000 0.00008 -0.00014 -0.00005 -1.69405 D186 -1.57745 0.00004 0.00219 0.00167 0.00386 -1.57359 D187 0.64967 0.00001 0.00222 0.00158 0.00380 0.65347 D188 2.86144 0.00004 0.00216 0.00159 0.00375 2.86520 D189 1.25997 0.00001 0.00130 -0.00099 0.00031 1.26028 D190 -0.98992 0.00002 0.00175 -0.00071 0.00105 -0.98887 D191 -2.83895 0.00003 0.00109 -0.00098 0.00011 -2.83885 D192 -0.36644 -0.00010 -0.00386 -0.00211 -0.00597 -0.37241 D193 -2.64555 -0.00017 -0.00405 -0.00210 -0.00615 -2.65170 D194 1.77849 -0.00007 -0.00406 -0.00213 -0.00619 1.77230 D195 -3.04191 0.00004 0.00033 0.00017 0.00050 -3.04141 D196 -1.17413 0.00005 0.00025 0.00022 0.00047 -1.17366 D197 1.03904 0.00006 0.00036 0.00024 0.00060 1.03964 D198 1.71259 0.00008 0.00127 0.00031 0.00158 1.71417 D199 -0.57608 0.00009 0.00171 0.00040 0.00210 -0.57397 D200 -2.76587 0.00005 0.00165 0.00029 0.00194 -2.76393 D201 2.74429 0.00021 0.00197 0.00123 0.00320 2.74749 D202 0.47904 0.00016 0.00168 0.00129 0.00297 0.48200 D203 -1.74767 0.00037 0.00197 0.00124 0.00320 -1.74447 D204 -2.64107 0.00002 -0.00189 -0.00094 -0.00283 -2.64390 D205 -0.43313 0.00002 -0.00192 -0.00091 -0.00283 -0.43595 D206 1.73445 0.00006 -0.00163 -0.00101 -0.00264 1.73181 D207 -3.03684 -0.00002 0.00081 0.00097 0.00178 -3.03507 D208 -0.84049 0.00006 0.00102 0.00107 0.00209 -0.83840 D209 1.44363 -0.00006 0.00100 0.00126 0.00225 1.44588 Item Value Threshold Converged? Maximum Force 0.000451 0.002500 YES RMS Force 0.000055 0.001667 YES Maximum Displacement 0.024667 0.010000 NO RMS Displacement 0.002629 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.105841 -4.341599 -3.989400 2 1 0 -1.780099 -0.650894 1.281976 3 1 0 7.479828 0.542653 3.328488 4 1 0 5.263389 0.885076 2.380775 5 1 0 6.090195 -1.594896 -0.899186 6 1 0 9.163708 -0.232257 1.547964 7 1 0 8.578739 -1.633809 2.420205 8 1 0 -5.738441 1.321190 0.932215 9 1 0 2.864768 0.892029 2.554539 10 1 0 -4.041111 -0.323480 1.364179 11 1 0 3.502558 -1.359296 2.004848 12 1 0 -4.882984 1.884659 -1.679309 13 1 0 1.872933 1.163711 -0.322942 14 1 0 -4.377953 -1.408311 -1.478964 15 1 0 4.117139 -0.714371 -0.710555 16 1 0 -4.305795 3.368278 0.199970 17 1 0 -3.189969 2.158916 0.884524 18 1 0 3.272106 3.314540 1.285487 19 1 0 1.527870 3.020460 1.527556 20 1 0 1.880538 -4.405826 -2.006906 21 1 0 1.839913 -3.284653 -0.678288 22 1 0 10.385757 -3.024108 -0.673436 23 1 0 10.256902 -1.927434 0.643399 24 1 0 -7.254463 0.103071 -0.160817 25 1 0 0.414118 0.704468 1.359752 26 1 0 1.310021 -1.554029 0.756089 27 6 0 -1.730196 -3.860481 -3.088759 28 6 0 -1.627962 -1.351806 0.474876 29 6 0 -0.754657 -2.756915 -0.876359 30 6 0 -2.030811 -2.506572 -1.376682 31 6 0 0.063169 -3.616732 -1.646156 32 6 0 7.212757 0.039082 2.403959 33 6 0 5.986449 0.233695 1.905216 34 6 0 6.442657 -1.153994 0.027158 35 6 0 7.703307 -1.411337 0.442641 36 6 0 8.506375 -2.300709 -0.430761 37 6 0 8.252380 -0.831237 1.735824 38 6 0 -5.443456 0.725368 0.056495 39 6 0 2.340161 0.494947 1.672093 40 6 0 -4.664454 -0.545072 0.491430 41 6 0 3.076259 -0.772345 1.180312 42 6 0 -4.393783 1.457301 -0.799454 43 6 0 2.563201 1.444966 0.484584 44 6 0 -3.799919 -0.852914 -0.735523 45 6 0 4.192313 -0.201442 0.253724 46 6 0 -3.630367 2.543208 -0.041489 47 6 0 2.364326 2.907691 0.833487 48 7 0 -2.581657 -3.024849 -2.476604 49 7 0 -0.472466 -4.174269 -2.752751 50 7 0 -0.530556 -2.030946 0.284529 51 7 0 -2.600066 -1.596699 -0.486237 52 7 0 5.551612 -0.360132 0.711549 53 7 0 1.341226 -3.904200 -1.314427 54 7 0 9.795390 -2.550626 -0.002983 55 8 0 -7.105510 -3.212150 1.873484 56 8 0 -5.922714 -1.427899 3.208618 57 8 0 -1.157219 1.549040 -2.307452 58 8 0 1.252255 5.622153 -1.607608 59 8 0 8.070631 -2.828426 -1.454026 60 8 0 -7.777001 -0.717610 1.492542 61 8 0 -0.723219 1.730553 0.285519 62 8 0 0.122753 5.063227 0.705016 63 8 0 -3.454642 0.448039 -1.247445 64 8 0 3.912656 1.198620 0.096089 65 8 0 -6.547533 0.425696 -0.757997 66 8 0 0.993638 0.269491 2.016692 67 8 0 2.221022 -1.561201 0.377563 68 8 0 -5.458121 -1.701652 0.777059 69 8 0 -2.596766 3.112316 -0.863892 70 8 0 2.108430 3.691105 -0.366724 71 8 0 -0.210433 3.619328 -1.454233 72 15 0 -6.679904 -1.669845 1.812682 73 15 0 -1.148770 2.410482 -0.967873 74 15 0 0.780374 4.552921 -0.513086 75 1 0 -7.852962 -3.398032 1.280104 76 1 0 -6.532644 -1.139618 3.908918 77 1 0 -1.909399 0.916958 -2.265668 78 1 0 0.758964 6.452058 -1.498219 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0808460 0.0299964 0.0250586 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.4710286317 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65159349 A.U. after 9 cycles Convg = 0.6961D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000350961 RMS 0.000051771 Step number 96 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.34D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.64588 0.00158 0.00213 0.00233 0.00349 Eigenvalues --- 0.00369 0.00467 0.00695 0.00709 0.00799 Eigenvalues --- 0.00871 0.01073 0.01148 0.01218 0.01325 Eigenvalues --- 0.01472 0.01697 0.01794 0.01963 0.02063 Eigenvalues --- 0.02148 0.02177 0.02231 0.02259 0.02334 Eigenvalues --- 0.02342 0.02434 0.02457 0.02589 0.02622 Eigenvalues --- 0.02636 0.02740 0.02801 0.02931 0.03038 Eigenvalues --- 0.03155 0.03287 0.03363 0.03648 0.03729 Eigenvalues --- 0.03820 0.03997 0.04054 0.04206 0.04406 Eigenvalues --- 0.04561 0.04855 0.04880 0.04973 0.05046 Eigenvalues --- 0.05101 0.05183 0.05323 0.05328 0.05487 Eigenvalues --- 0.05679 0.05739 0.05766 0.05810 0.05882 Eigenvalues --- 0.06043 0.06082 0.06208 0.06372 0.06519 Eigenvalues --- 0.06759 0.07116 0.07151 0.07330 0.07652 Eigenvalues --- 0.08075 0.08454 0.08540 0.08780 0.08880 Eigenvalues --- 0.10008 0.10471 0.11080 0.11134 0.11941 Eigenvalues --- 0.12022 0.12115 0.12822 0.13488 0.14173 Eigenvalues --- 0.14345 0.14622 0.14746 0.15204 0.15246 Eigenvalues --- 0.15425 0.15582 0.15744 0.15887 0.15934 Eigenvalues --- 0.15982 0.15990 0.16001 0.16003 0.16019 Eigenvalues --- 0.16070 0.16108 0.16178 0.16511 0.16573 Eigenvalues --- 0.16889 0.17157 0.17331 0.17851 0.18652 Eigenvalues --- 0.19057 0.19470 0.19967 0.20268 0.20505 Eigenvalues --- 0.20745 0.21054 0.21318 0.21560 0.21903 Eigenvalues --- 0.22137 0.22344 0.22726 0.23176 0.23420 Eigenvalues --- 0.23501 0.23673 0.24029 0.24616 0.24875 Eigenvalues --- 0.24983 0.25114 0.25193 0.25263 0.25392 Eigenvalues --- 0.25628 0.25860 0.26378 0.26802 0.27197 Eigenvalues --- 0.27742 0.27969 0.28241 0.29095 0.29597 Eigenvalues --- 0.30092 0.33755 0.33905 0.33986 0.34079 Eigenvalues --- 0.34148 0.34207 0.34247 0.34300 0.34311 Eigenvalues --- 0.34342 0.34352 0.34407 0.34472 0.34506 Eigenvalues --- 0.34598 0.34762 0.36552 0.36655 0.37327 Eigenvalues --- 0.38591 0.38808 0.39672 0.39924 0.40208 Eigenvalues --- 0.40759 0.41552 0.42839 0.43125 0.43773 Eigenvalues --- 0.44288 0.44399 0.45794 0.47840 0.48427 Eigenvalues --- 0.48571 0.48900 0.49482 0.50506 0.50644 Eigenvalues --- 0.50884 0.50998 0.51285 0.51769 0.52742 Eigenvalues --- 0.53052 0.53332 0.53501 0.54880 0.55546 Eigenvalues --- 0.55555 0.56103 0.56950 0.57142 0.57701 Eigenvalues --- 0.60588 0.61007 0.61176 0.61770 0.62292 Eigenvalues --- 0.64817 0.65993 0.71490 0.72473 0.75766 Eigenvalues --- 0.76772 0.76905 0.77450 0.80431 0.87073 Eigenvalues --- 0.92686 0.94056 0.94535 0.95570 0.98747 Eigenvalues --- 0.99453 1.00054 1.00337 1.00965 1.01193 Eigenvalues --- 1.92022 5.28979 19.343961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.645878 Eigenvector: 1 R1 0.01370 R2 0.00463 R3 0.02023 R4 0.01949 R5 0.00694 R6 0.00473 R7 -0.00362 R8 -0.00465 R9 0.02265 R10 0.00314 R11 -0.00753 R12 0.00841 R13 -0.01106 R14 -0.00266 R15 0.00076 R16 0.00361 R17 -0.00337 R18 -0.00030 R19 0.00204 R20 0.00953 R21 0.03106 R22 0.01557 R23 0.01665 R24 -0.00173 R25 0.01770 R26 0.03556 R27 0.00030 R28 -0.00796 R29 -0.00824 R30 -0.00026 R31 -0.00665 R32 0.01760 R33 0.01558 R34 -0.00745 R35 0.03885 R36 0.00887 R37 -0.02542 R38 -0.00788 R39 -0.00530 R40 0.00409 R41 0.01163 R42 -0.00358 R43 0.01649 R44 -0.01392 R45 -0.02577 R46 0.00167 R47 -0.01445 R48 -0.00501 R49 0.00910 R50 0.02418 R51 0.00658 R52 0.07428 R53 -0.01553 R54 -0.02180 R55 0.00148 R56 -0.02228 R57 0.01567 R58 0.01647 R59 0.03831 R60 0.02129 R61 -0.00913 R62 0.03049 R63 -0.01688 R64 0.01005 R65 0.03080 R66 0.00362 R67 0.03875 R68 0.01627 R69 0.02022 R70 0.01941 R71 -0.01415 R72 0.00689 R73 0.00510 R74 0.01211 R75 0.00158 R76 0.00687 R77 0.00399 R78 -0.01983 R79 -0.00552 R80 0.01749 R81 -0.13857 R82 -0.03682 A1 -0.00209 A2 -0.00083 A3 0.00366 A4 0.01136 A5 -0.01453 A6 0.00423 A7 -0.00418 A8 -0.00645 A9 0.01277 A10 0.00898 A11 0.00211 A12 -0.01113 A13 -0.00603 A14 0.02446 A15 -0.01855 A16 0.00118 A17 -0.00661 A18 0.00552 A19 -0.01061 A20 -0.00500 A21 0.01599 A22 -0.02586 A23 0.02456 A24 0.00137 A25 -0.00048 A26 0.01507 A27 -0.01448 A28 -0.02402 A29 0.00877 A30 0.01538 A31 -0.00727 A32 0.00524 A33 0.00918 A34 0.00180 A35 0.00735 A36 -0.01556 A37 0.00043 A38 0.01173 A39 -0.00628 A40 0.00544 A41 -0.02057 A42 0.01091 A43 -0.01617 A44 -0.02144 A45 0.04715 A46 0.00837 A47 -0.00460 A48 -0.01853 A49 -0.02154 A50 -0.02199 A51 -0.00043 A52 0.01990 A53 0.02682 A54 -0.00382 A55 -0.00193 A56 0.00656 A57 0.00117 A58 0.02955 A59 -0.03679 A60 0.00316 A61 -0.00154 A62 -0.02428 A63 0.01590 A64 -0.00469 A65 0.00592 A66 0.01113 A67 0.02133 A68 0.01843 A69 -0.00212 A70 0.01462 A71 -0.00795 A72 -0.04497 A73 0.01902 A74 -0.00304 A75 -0.02556 A76 -0.06401 A77 -0.00335 A78 0.07816 A79 0.01969 A80 0.02043 A81 -0.01559 A82 0.00768 A83 -0.02714 A84 -0.00645 A85 0.00908 A86 -0.03188 A87 -0.05024 A88 0.00177 A89 0.00258 A90 0.06526 A91 -0.00433 A92 -0.02931 A93 0.04613 A94 0.07886 A95 -0.02553 A96 -0.06747 A97 -0.00234 A98 0.00144 A99 0.00842 A100 -0.00913 A101 0.00800 A102 -0.00046 A103 -0.02206 A104 -0.04001 A105 0.06434 A106 0.01286 A107 -0.00638 A108 0.03686 A109 0.00478 A110 0.01176 A111 0.00037 A112 -0.01029 A113 0.00962 A114 0.01300 A115 0.01595 A116 -0.01053 A117 0.03260 A118 -0.01154 A119 0.05083 A120 -0.07970 A121 0.03068 A122 0.07004 A123 -0.03612 A124 -0.03561 A125 -0.02996 A126 0.00117 A127 0.02305 A128 0.03397 A129 -0.02097 A130 -0.01205 A131 0.03506 A132 -0.06377 A133 0.04031 A134 0.02639 A135 -0.10068 A136 0.06707 A137 0.00091 A138 0.05419 A139 0.05156 A140 0.00140 A141 0.03524 A142 -0.14918 D1 -0.02679 D2 0.03728 D3 0.03165 D4 -0.03221 D5 -0.01641 D6 0.04862 D7 0.03528 D8 0.04264 D9 -0.02841 D10 -0.02104 D11 -0.01227 D12 -0.00377 D13 0.02567 D14 0.03417 D15 0.01918 D16 0.03754 D17 -0.02834 D18 -0.00998 D19 -0.05084 D20 -0.00527 D21 -0.01358 D22 -0.02390 D23 -0.00481 D24 -0.01027 D25 0.00368 D26 -0.00178 D27 0.00012 D28 -0.01736 D29 -0.07149 D30 0.01925 D31 -0.05294 D32 0.03780 D33 0.00256 D34 0.01819 D35 -0.00430 D36 0.01133 D37 -0.02345 D38 -0.02820 D39 -0.02827 D40 -0.01653 D41 -0.02128 D42 -0.02136 D43 0.01609 D44 0.06368 D45 0.00166 D46 0.04925 D47 -0.01846 D48 -0.02982 D49 -0.00015 D50 -0.01152 D51 0.01626 D52 -0.02777 D53 -0.00149 D54 -0.04552 D55 -0.02006 D56 -0.01564 D57 -0.00843 D58 -0.00400 D59 0.01896 D60 0.01777 D61 0.02119 D62 0.00677 D63 0.00558 D64 0.00900 D65 -0.02296 D66 0.01103 D67 -0.02713 D68 0.00687 D69 -0.01980 D70 0.00480 D71 -0.01774 D72 -0.00306 D73 0.02155 D74 -0.00099 D75 0.00386 D76 0.02847 D77 0.00593 D78 -0.00016 D79 -0.03625 D80 -0.02120 D81 -0.00895 D82 -0.04504 D83 -0.02998 D84 0.00713 D85 -0.02896 D86 -0.01391 D87 0.03999 D88 0.01972 D89 0.02184 D90 -0.00234 D91 -0.02751 D92 -0.03062 D93 -0.02850 D94 -0.05367 D95 -0.05678 D96 -0.04793 D97 -0.07310 D98 -0.07621 D99 0.03770 D100 0.08647 D101 0.03445 D102 0.05992 D103 0.10869 D104 0.05667 D105 0.06982 D106 0.11859 D107 0.06657 D108 0.18650 D109 0.19667 D110 0.19099 D111 0.03340 D112 0.06982 D113 0.01075 D114 0.00920 D115 0.04561 D116 -0.01346 D117 0.04918 D118 0.08560 D119 0.02653 D120 0.00828 D121 0.01746 D122 -0.02065 D123 0.05602 D124 0.00958 D125 0.03373 D126 0.07476 D127 0.02833 D128 0.05248 D129 0.04844 D130 0.00201 D131 0.02615 D132 -0.06924 D133 -0.03997 D134 -0.05832 D135 -0.07702 D136 -0.08614 D137 -0.03484 D138 -0.05312 D139 -0.06223 D140 -0.01094 D141 -0.06526 D142 -0.07438 D143 -0.02308 D144 0.01047 D145 0.01972 D146 0.02401 D147 -0.08407 D148 -0.11094 D149 -0.08673 D150 -0.13487 D151 -0.16174 D152 -0.13753 D153 -0.10383 D154 -0.13069 D155 -0.10649 D156 -0.02808 D157 -0.00854 D158 -0.01982 D159 0.06656 D160 0.07597 D161 0.04428 D162 0.05369 D163 0.05558 D164 0.06499 D165 0.00834 D166 0.00013 D167 0.03625 D168 -0.08220 D169 -0.03602 D170 -0.03636 D171 0.00981 D172 -0.07172 D173 -0.02555 D174 -0.02866 D175 -0.02877 D176 -0.01671 D177 0.04424 D178 0.05964 D179 0.01118 D180 0.05875 D181 0.06607 D182 0.10403 D183 -0.00204 D184 -0.02322 D185 -0.02591 D186 0.08737 D187 0.08806 D188 0.07789 D189 0.01214 D190 0.00551 D191 -0.06483 D192 0.07700 D193 0.02863 D194 0.15935 D195 -0.13163 D196 -0.16288 D197 -0.14309 D198 -0.01453 D199 -0.02839 D200 0.03419 D201 -0.13180 D202 -0.18119 D203 -0.09708 D204 -0.17878 D205 -0.16208 D206 -0.13971 D207 0.10179 D208 0.15497 D209 0.06348 Cosine: 0.296 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.34401 -0.92551 -1.06306 0.50694 0.28835 DIIS coeff's: -0.14675 -0.14848 0.14450 Cosine: 0.720 > 0.500 Length: 1.585 GDIIS step was calculated using 8 of the last 96 vectors. Iteration 1 RMS(Cart)= 0.00465107 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05602 -0.00001 -0.00000 0.00001 0.00000 2.05602 R2 2.04041 -0.00001 -0.00005 0.00001 -0.00004 2.04037 R3 2.05248 -0.00002 -0.00002 0.00000 -0.00002 2.05246 R4 2.04690 -0.00001 0.00001 0.00002 0.00003 2.04693 R5 2.04993 -0.00001 0.00000 -0.00001 -0.00001 2.04992 R6 2.09119 -0.00001 0.00012 0.00001 0.00012 2.09132 R7 2.08642 -0.00000 -0.00013 -0.00004 -0.00017 2.08625 R8 2.07776 -0.00001 0.00003 -0.00002 0.00000 2.07776 R9 2.08007 -0.00001 -0.00000 0.00004 0.00004 2.08011 R10 2.06953 0.00000 0.00001 -0.00004 -0.00002 2.06951 R11 2.07535 0.00001 0.00004 -0.00002 0.00002 2.07537 R12 2.06672 -0.00001 0.00005 -0.00002 0.00003 2.06675 R13 2.07670 0.00004 0.00005 -0.00001 0.00004 2.07674 R14 2.06603 0.00001 0.00002 0.00000 0.00003 2.06605 R15 2.06887 0.00000 -0.00006 -0.00000 -0.00006 2.06881 R16 2.06599 -0.00000 0.00004 -0.00002 0.00003 2.06602 R17 2.06934 -0.00001 -0.00007 -0.00002 -0.00010 2.06924 R18 2.06482 0.00001 -0.00002 0.00000 -0.00002 2.06480 R19 2.06500 -0.00000 -0.00001 0.00001 -0.00000 2.06500 R20 1.91041 -0.00003 -0.00005 -0.00001 -0.00006 1.91035 R21 1.92455 -0.00007 -0.00005 -0.00003 -0.00008 1.92448 R22 1.91061 0.00002 0.00030 -0.00007 0.00023 1.91084 R23 1.90775 0.00003 0.00041 -0.00008 0.00033 1.90808 R24 1.85199 -0.00002 0.00002 0.00001 0.00003 1.85202 R25 1.84828 0.00002 0.00005 0.00004 0.00008 1.84837 R26 1.86429 -0.00009 0.00013 0.00001 0.00015 1.86443 R27 2.53392 -0.00002 -0.00001 -0.00001 -0.00002 2.53390 R28 2.53058 -0.00000 -0.00001 0.00002 0.00001 2.53059 R29 2.46518 0.00003 0.00006 0.00001 0.00007 2.46525 R30 2.62440 -0.00001 -0.00019 0.00001 -0.00018 2.62423 R31 2.63314 0.00001 0.00004 -0.00002 0.00002 2.63317 R32 2.67295 0.00003 0.00010 -0.00002 0.00008 2.67303 R33 2.62183 0.00003 0.00002 0.00000 0.00002 2.62185 R34 2.52254 0.00001 0.00000 0.00002 0.00003 2.52256 R35 2.63535 -0.00005 -0.00003 -0.00001 -0.00003 2.63531 R36 2.55099 -0.00002 -0.00002 0.00001 -0.00002 2.55098 R37 2.55366 -0.00001 -0.00017 -0.00000 -0.00018 2.55348 R38 2.52860 -0.00001 -0.00001 0.00001 -0.00000 2.52860 R39 2.85635 -0.00001 0.00004 -0.00004 0.00001 2.85635 R40 2.65004 0.00003 -0.00006 0.00002 -0.00004 2.65000 R41 2.55504 -0.00000 -0.00002 0.00004 0.00002 2.55506 R42 2.59971 0.00004 0.00016 -0.00005 0.00011 2.59982 R43 2.80211 -0.00005 -0.00016 -0.00008 -0.00024 2.80187 R44 2.87233 0.00002 -0.00004 0.00002 -0.00002 2.87231 R45 2.60961 0.00023 0.00092 0.00007 0.00099 2.61060 R46 2.32630 -0.00005 -0.00007 -0.00006 -0.00012 2.32618 R47 2.93366 -0.00004 0.00036 -0.00013 0.00023 2.93389 R48 2.90931 0.00005 0.00009 -0.00001 0.00008 2.90939 R49 2.65383 0.00000 -0.00018 0.00004 -0.00014 2.65369 R50 2.92127 -0.00000 0.00028 -0.00011 0.00017 2.92145 R51 2.90457 -0.00010 -0.00002 0.00007 0.00005 2.90461 R52 2.66090 -0.00003 -0.00015 -0.00012 -0.00026 2.66063 R53 2.89542 -0.00000 -0.00011 0.00000 -0.00011 2.89531 R54 2.70513 0.00008 0.00011 0.00010 0.00021 2.70533 R55 2.94584 -0.00005 -0.00028 0.00000 -0.00027 2.94556 R56 2.67123 -0.00006 -0.00019 0.00004 -0.00015 2.67108 R57 2.88857 0.00000 -0.00004 0.00002 -0.00001 2.88855 R58 2.73932 0.00000 -0.00011 0.00004 -0.00007 2.73924 R59 2.86644 -0.00005 0.00009 -0.00004 0.00005 2.86649 R60 2.69420 -0.00002 0.00001 -0.00002 -0.00002 2.69418 R61 2.70898 0.00003 0.00020 0.00002 0.00022 2.70920 R62 2.72131 0.00000 -0.00016 -0.00003 -0.00020 2.72111 R63 2.72703 0.00004 0.00002 -0.00003 -0.00001 2.72702 R64 2.71439 0.00000 0.00057 -0.00011 0.00046 2.71486 R65 2.71790 0.00006 -0.00004 0.00014 0.00010 2.71800 R66 2.75131 -0.00022 0.00013 -0.00008 0.00005 2.75136 R67 3.02565 -0.00004 0.00011 0.00000 0.00011 3.02576 R68 1.83735 -0.00002 0.00006 -0.00002 0.00004 1.83739 R69 3.03565 0.00002 -0.00001 0.00001 0.00000 3.03565 R70 1.83755 -0.00000 0.00003 -0.00000 0.00002 1.83757 R71 3.00973 0.00003 0.00001 0.00001 0.00001 3.00974 R72 1.85833 -0.00007 -0.00029 0.00006 -0.00023 1.85810 R73 3.02587 0.00005 -0.00010 -0.00001 -0.00010 3.02576 R74 1.83610 0.00002 0.00002 0.00000 0.00002 1.83612 R75 2.81110 0.00000 0.00008 -0.00003 0.00005 2.81115 R76 2.81207 -0.00000 0.00003 0.00002 0.00006 2.81212 R77 2.78800 0.00001 -0.00003 -0.00003 -0.00005 2.78795 R78 3.02727 -0.00013 -0.00004 -0.00011 -0.00015 3.02712 R79 3.04714 -0.00000 0.00018 0.00002 0.00020 3.04734 R80 3.00453 -0.00011 -0.00041 -0.00006 -0.00047 3.00406 R81 3.03437 0.00022 -0.00056 -0.00005 -0.00061 3.03376 R82 3.12751 -0.00007 0.00063 0.00018 0.00080 3.12832 A1 2.02000 0.00001 0.00003 0.00000 0.00003 2.02003 A2 2.01348 0.00001 -0.00003 0.00003 0.00000 2.01348 A3 2.24962 -0.00002 0.00000 -0.00003 -0.00003 2.24959 A4 2.17190 -0.00001 0.00000 -0.00005 -0.00004 2.17186 A5 2.13312 -0.00000 -0.00001 0.00004 0.00003 2.13315 A6 1.97802 0.00001 0.00000 0.00001 0.00001 1.97803 A7 2.03011 -0.00004 -0.00008 -0.00003 -0.00010 2.03001 A8 1.93303 -0.00001 -0.00006 0.00004 -0.00002 1.93301 A9 2.31864 0.00006 0.00008 0.00000 0.00008 2.31872 A10 2.21937 0.00002 0.00003 0.00002 0.00005 2.21942 A11 1.83568 0.00003 0.00000 -0.00002 -0.00002 1.83567 A12 2.22812 -0.00005 -0.00003 -0.00000 -0.00004 2.22808 A13 2.05757 0.00002 -0.00000 0.00002 0.00002 2.05758 A14 2.14426 0.00001 -0.00004 -0.00000 -0.00004 2.14422 A15 2.08133 -0.00004 0.00004 -0.00002 0.00003 2.08136 A16 2.06598 -0.00002 0.00006 -0.00004 0.00002 2.06600 A17 2.06474 0.00001 0.00001 -0.00000 0.00000 2.06474 A18 2.15237 0.00000 -0.00007 0.00005 -0.00002 2.15234 A19 2.13601 -0.00000 -0.00028 0.00005 -0.00022 2.13579 A20 2.00575 0.00001 0.00015 -0.00003 0.00012 2.00588 A21 2.14106 -0.00001 0.00015 -0.00002 0.00013 2.14119 A22 2.08060 0.00002 0.00000 0.00006 0.00006 2.08065 A23 2.03635 -0.00001 0.00003 -0.00006 -0.00003 2.03632 A24 2.16623 -0.00001 -0.00003 0.00000 -0.00003 2.16620 A25 2.02431 0.00000 0.00011 -0.00004 0.00007 2.02438 A26 2.12424 -0.00000 0.00009 0.00001 0.00009 2.12433 A27 2.13459 -0.00000 -0.00019 0.00003 -0.00016 2.13444 A28 2.01708 0.00001 -0.00016 -0.00002 -0.00017 2.01690 A29 2.15919 0.00001 0.00013 0.00004 0.00018 2.15936 A30 2.10635 -0.00002 0.00002 -0.00004 -0.00002 2.10633 A31 1.82891 0.00001 -0.00015 0.00003 -0.00012 1.82879 A32 1.90689 0.00000 -0.00011 0.00005 -0.00006 1.90684 A33 1.93868 -0.00001 0.00023 0.00001 0.00023 1.93891 A34 1.92608 -0.00000 0.00019 0.00002 0.00021 1.92629 A35 1.93556 -0.00001 -0.00017 -0.00008 -0.00025 1.93531 A36 1.92556 0.00001 0.00001 -0.00003 -0.00002 1.92554 A37 1.93366 0.00002 -0.00037 0.00019 -0.00018 1.93348 A38 1.94777 -0.00001 0.00011 0.00005 0.00016 1.94793 A39 1.94620 0.00001 0.00012 0.00001 0.00013 1.94633 A40 1.77491 0.00002 0.00005 -0.00006 -0.00001 1.77490 A41 1.96315 -0.00001 0.00017 -0.00013 0.00004 1.96319 A42 1.89128 -0.00004 -0.00008 -0.00007 -0.00015 1.89113 A43 1.90057 0.00000 -0.00031 0.00013 -0.00018 1.90039 A44 1.90420 0.00003 -0.00031 -0.00005 -0.00036 1.90383 A45 1.89371 0.00000 -0.00010 0.00006 -0.00003 1.89367 A46 1.76381 -0.00000 -0.00013 -0.00007 -0.00020 1.76361 A47 1.98444 0.00002 0.00021 -0.00012 0.00009 1.98453 A48 2.01176 -0.00005 0.00058 0.00005 0.00063 2.01238 A49 1.92122 0.00005 -0.00006 0.00004 -0.00001 1.92121 A50 1.93655 0.00001 -0.00000 0.00005 0.00005 1.93660 A51 1.89657 -0.00002 -0.00000 -0.00005 -0.00006 1.89652 A52 1.79590 -0.00001 -0.00001 -0.00013 -0.00014 1.79576 A53 2.02515 -0.00001 -0.00013 0.00009 -0.00004 2.02511 A54 1.88629 -0.00002 0.00021 -0.00001 0.00021 1.88650 A55 1.96506 -0.00000 -0.00011 -0.00007 -0.00018 1.96488 A56 1.94346 0.00001 -0.00007 0.00012 0.00004 1.94350 A57 1.94224 0.00001 0.00009 0.00009 0.00018 1.94242 A58 1.80264 -0.00001 0.00002 -0.00011 -0.00009 1.80255 A59 1.92844 0.00004 0.00002 0.00002 0.00004 1.92847 A60 1.87547 -0.00005 0.00006 -0.00006 0.00000 1.87548 A61 1.90507 -0.00003 -0.00026 0.00004 -0.00022 1.90485 A62 1.92274 -0.00002 -0.00004 -0.00002 -0.00007 1.92268 A63 1.88939 0.00001 0.00014 -0.00002 0.00012 1.88950 A64 1.98512 0.00001 0.00051 -0.00007 0.00044 1.98556 A65 1.85723 -0.00003 -0.00002 -0.00004 -0.00006 1.85717 A66 1.90106 0.00006 -0.00033 0.00012 -0.00021 1.90085 A67 1.89482 -0.00006 0.00020 0.00003 0.00024 1.89506 A68 1.91078 0.00000 0.00025 0.00008 0.00033 1.91111 A69 1.92844 0.00001 -0.00034 0.00016 -0.00018 1.92826 A70 1.98154 -0.00000 -0.00016 -0.00004 -0.00020 1.98134 A71 1.81427 0.00002 -0.00009 -0.00012 -0.00021 1.81406 A72 1.93200 0.00001 0.00010 -0.00011 -0.00001 1.93199 A73 1.92653 0.00003 0.00013 -0.00007 0.00006 1.92659 A74 1.87255 -0.00003 -0.00009 0.00004 -0.00004 1.87251 A75 1.92194 -0.00001 0.00029 -0.00003 0.00026 1.92219 A76 2.02335 -0.00006 0.00024 -0.00008 0.00016 2.02351 A77 1.81156 -0.00000 -0.00015 0.00008 -0.00007 1.81149 A78 1.90696 0.00009 -0.00042 0.00007 -0.00035 1.90660 A79 1.87842 0.00001 0.00040 -0.00003 0.00037 1.87878 A80 1.86773 -0.00001 -0.00018 0.00009 -0.00009 1.86764 A81 1.92478 -0.00000 -0.00032 0.00004 -0.00028 1.92449 A82 2.03256 -0.00003 0.00018 0.00001 0.00019 2.03275 A83 1.85752 0.00001 -0.00005 0.00003 -0.00002 1.85749 A84 1.90222 0.00003 -0.00005 -0.00013 -0.00019 1.90204 A85 1.90344 -0.00000 0.00007 0.00009 0.00016 1.90360 A86 1.91463 0.00001 -0.00012 0.00026 0.00013 1.91476 A87 1.84591 -0.00005 0.00042 -0.00005 0.00037 1.84627 A88 1.95074 0.00002 0.00027 -0.00010 0.00017 1.95091 A89 1.91069 0.00005 0.00009 -0.00011 -0.00002 1.91067 A90 1.93530 -0.00003 -0.00071 -0.00008 -0.00079 1.93451 A91 1.91216 -0.00002 0.00003 -0.00004 -0.00000 1.91216 A92 1.92334 0.00005 -0.00032 0.00001 -0.00030 1.92304 A93 1.86156 0.00013 -0.00054 -0.00009 -0.00063 1.86093 A94 1.92407 0.00005 -0.00009 0.00012 0.00003 1.92410 A95 1.91084 0.00005 0.00022 0.00000 0.00022 1.91106 A96 1.93083 -0.00024 0.00069 -0.00002 0.00067 1.93150 A97 1.93489 0.00001 -0.00001 0.00001 -0.00000 1.93488 A98 2.07325 0.00001 0.00002 0.00000 0.00002 2.07327 A99 1.83239 -0.00002 0.00000 -0.00003 -0.00003 1.83236 A100 1.84545 -0.00000 0.00005 0.00001 0.00006 1.84551 A101 2.23283 0.00010 -0.00053 0.00023 -0.00030 2.23253 A102 2.17626 -0.00008 0.00006 -0.00012 -0.00006 2.17619 A103 2.05666 0.00001 -0.00007 0.00001 -0.00007 2.05660 A104 2.11246 0.00002 0.00002 -0.00002 0.00001 2.11246 A105 2.11265 -0.00002 0.00006 -0.00000 0.00006 2.11270 A106 2.05838 0.00001 0.00041 0.00005 0.00045 2.05883 A107 2.02857 0.00001 0.00034 0.00002 0.00036 2.02893 A108 2.07949 -0.00002 0.00049 -0.00004 0.00045 2.07993 A109 2.03391 0.00001 -0.00116 -0.00031 -0.00142 2.03249 A110 2.00907 -0.00001 -0.00099 -0.00051 -0.00145 2.00762 A111 2.10987 -0.00001 -0.00172 -0.00025 -0.00192 2.10795 A112 1.94479 -0.00000 -0.00015 -0.00001 -0.00016 1.94463 A113 1.95500 -0.00002 0.00018 0.00010 0.00028 1.95528 A114 1.89228 0.00001 0.00005 -0.00004 0.00001 1.89229 A115 1.92174 0.00001 0.00025 0.00026 0.00051 1.92225 A116 1.94313 0.00001 0.00016 -0.00010 0.00005 1.94318 A117 1.89948 -0.00003 -0.00023 -0.00001 -0.00023 1.89924 A118 1.85870 0.00001 0.00011 0.00004 0.00015 1.85884 A119 1.90819 -0.00006 0.00026 -0.00022 0.00003 1.90822 A120 1.91426 0.00001 0.00018 -0.00002 0.00016 1.91442 A121 2.13626 0.00005 0.00019 -0.00001 0.00018 2.13644 A122 2.10597 0.00022 -0.00085 -0.00014 -0.00099 2.10498 A123 2.11107 -0.00005 0.00008 0.00026 0.00034 2.11141 A124 2.21715 -0.00035 0.00062 -0.00013 0.00048 2.21763 A125 1.81046 0.00002 0.00002 0.00001 0.00003 1.81050 A126 2.01390 -0.00003 -0.00029 -0.00005 -0.00035 2.01356 A127 1.78049 -0.00001 0.00021 0.00013 0.00034 1.78083 A128 2.02443 -0.00001 0.00020 0.00006 0.00026 2.02469 A129 1.77754 -0.00001 -0.00022 -0.00009 -0.00031 1.77723 A130 2.02202 0.00004 0.00009 -0.00005 0.00004 2.02206 A131 2.05197 -0.00001 0.00003 -0.00006 -0.00003 2.05194 A132 1.85969 0.00003 -0.00030 -0.00013 -0.00043 1.85926 A133 1.72696 -0.00003 -0.00013 0.00007 -0.00006 1.72691 A134 1.98380 0.00003 -0.00049 0.00012 -0.00037 1.98343 A135 2.01750 0.00008 -0.00010 -0.00006 -0.00015 2.01734 A136 1.78915 -0.00012 0.00117 0.00005 0.00122 1.79037 A137 2.05416 0.00001 0.00044 0.00014 0.00059 2.05474 A138 1.75048 -0.00002 -0.00075 -0.00029 -0.00103 1.74945 A139 1.73595 0.00014 0.00007 0.00021 0.00028 1.73622 A140 2.07579 0.00003 0.00038 0.00005 0.00042 2.07622 A141 1.97989 -0.00010 -0.00042 -0.00030 -0.00072 1.97917 A142 1.82001 -0.00004 0.00021 0.00023 0.00045 1.82046 D1 3.12519 0.00002 -0.00015 -0.00016 -0.00031 3.12488 D2 -0.03118 -0.00000 -0.00020 -0.00021 -0.00040 -0.03159 D3 -3.14101 -0.00001 0.00014 -0.00008 0.00005 -3.14096 D4 0.01531 0.00001 0.00018 -0.00004 0.00015 0.01546 D5 -3.10428 -0.00001 0.00020 0.00002 0.00022 -3.10406 D6 0.01908 -0.00001 0.00004 -0.00000 0.00003 0.01911 D7 3.10404 -0.00000 -0.00026 0.00010 -0.00016 3.10387 D8 0.21094 -0.00005 0.00148 -0.00034 0.00114 0.21207 D9 -0.01978 -0.00000 -0.00010 0.00012 0.00002 -0.01977 D10 -2.91288 -0.00005 0.00164 -0.00032 0.00132 -2.91157 D11 0.04398 -0.00001 0.00073 -0.00018 0.00055 0.04453 D12 -3.09245 -0.00002 0.00087 -0.00006 0.00081 -3.09164 D13 3.13594 0.00000 -0.00024 0.00006 -0.00018 3.13577 D14 -0.00048 -0.00001 -0.00010 0.00018 0.00008 -0.00040 D15 -0.05783 0.00001 -0.00068 -0.00010 -0.00078 -0.05861 D16 3.09171 0.00002 -0.00108 0.00015 -0.00093 3.09078 D17 -3.13611 0.00000 0.00056 -0.00040 0.00015 -3.13596 D18 0.01343 0.00001 0.00016 -0.00016 -0.00000 0.01343 D19 -0.01116 0.00001 0.00004 -0.00011 -0.00007 -0.01123 D20 3.06974 0.00002 -0.00114 0.00018 -0.00097 3.06878 D21 -0.00102 0.00000 -0.00029 0.00031 0.00002 -0.00100 D22 3.13428 0.00002 -0.00046 0.00016 -0.00030 3.13398 D23 0.01127 0.00001 0.00012 -0.00018 -0.00006 0.01121 D24 2.91469 0.00009 -0.00165 0.00031 -0.00135 2.91334 D25 -3.12513 -0.00001 0.00026 -0.00005 0.00020 -3.12492 D26 -0.22170 0.00007 -0.00151 0.00043 -0.00109 -0.22279 D27 0.03254 -0.00001 0.00029 0.00019 0.00048 0.03302 D28 -3.11671 -0.00002 0.00068 -0.00004 0.00063 -3.11607 D29 -2.97481 0.00002 -0.00172 0.00008 -0.00164 -2.97645 D30 -0.34330 0.00002 0.00090 0.00015 0.00105 -0.34225 D31 0.17483 0.00002 -0.00212 0.00032 -0.00179 0.17303 D32 2.80635 0.00003 0.00050 0.00039 0.00089 2.80724 D33 0.01852 -0.00001 -0.00022 -0.00003 -0.00025 0.01826 D34 3.12996 -0.00001 0.00061 0.00018 0.00079 3.13075 D35 -3.10780 -0.00001 0.00016 -0.00016 -0.00000 -3.10780 D36 0.00364 -0.00001 0.00098 0.00005 0.00104 0.00468 D37 -0.97665 0.00001 -0.00277 -0.00059 -0.00336 -0.98001 D38 1.02541 0.00001 -0.00291 -0.00052 -0.00343 1.02199 D39 -3.11273 0.00001 -0.00299 -0.00062 -0.00361 -3.11634 D40 2.14968 0.00001 -0.00315 -0.00046 -0.00361 2.14606 D41 -2.13145 0.00001 -0.00329 -0.00039 -0.00367 -2.13513 D42 0.01359 0.00001 -0.00337 -0.00049 -0.00386 0.00973 D43 3.09410 0.00001 0.00248 0.00064 0.00312 3.09722 D44 -0.10410 -0.00001 0.00260 0.00043 0.00303 -0.10107 D45 -0.01941 0.00001 0.00171 0.00044 0.00215 -0.01726 D46 3.06557 -0.00001 0.00183 0.00023 0.00207 3.06763 D47 -0.00301 0.00001 0.00038 -0.00015 0.00023 -0.00278 D48 -3.13427 0.00001 -0.00026 -0.00002 -0.00029 -3.13456 D49 3.13357 0.00000 -0.00057 -0.00017 -0.00074 3.13284 D50 0.00231 0.00001 -0.00121 -0.00005 -0.00126 0.00105 D51 -3.13009 -0.00002 -0.00251 -0.00047 -0.00298 -3.13307 D52 0.06812 0.00001 -0.00263 -0.00026 -0.00289 0.06523 D53 0.01639 -0.00001 -0.00159 -0.00044 -0.00203 0.01436 D54 -3.06858 0.00001 -0.00170 -0.00024 -0.00194 -3.07052 D55 3.13435 0.00000 -0.00417 -0.00016 -0.00433 3.13002 D56 -0.04351 -0.00001 -0.00429 -0.00063 -0.00493 -0.04844 D57 -0.01764 -0.00000 -0.00352 -0.00028 -0.00380 -0.02144 D58 3.08769 -0.00001 -0.00364 -0.00076 -0.00440 3.08328 D59 -2.13373 -0.00001 0.00343 0.00043 0.00386 -2.12987 D60 2.12306 -0.00001 0.00358 0.00044 0.00401 2.12707 D61 -0.01644 -0.00001 0.00345 0.00048 0.00393 -0.01250 D62 1.01884 -0.00001 0.00274 0.00056 0.00331 1.02215 D63 -1.00755 -0.00001 0.00289 0.00057 0.00346 -1.00409 D64 3.13614 -0.00000 0.00276 0.00062 0.00338 3.13952 D65 -2.96816 0.00001 0.00172 0.00057 0.00230 -2.96586 D66 -0.37136 0.00000 -0.00561 -0.00156 -0.00718 -0.37855 D67 0.20851 0.00002 0.00183 0.00103 0.00288 0.21139 D68 2.80531 0.00001 -0.00550 -0.00110 -0.00661 2.79870 D69 -0.62219 -0.00000 0.00038 -0.00052 -0.00015 -0.62234 D70 -2.68721 -0.00003 0.00041 -0.00054 -0.00012 -2.68734 D71 1.54029 0.00001 0.00023 -0.00049 -0.00026 1.54003 D72 1.45004 0.00001 0.00037 -0.00042 -0.00005 1.44999 D73 -0.61498 -0.00001 0.00040 -0.00043 -0.00003 -0.61501 D74 -2.67066 0.00002 0.00022 -0.00038 -0.00017 -2.67083 D75 -2.81362 -0.00002 0.00037 -0.00059 -0.00021 -2.81383 D76 1.40454 -0.00005 0.00041 -0.00060 -0.00019 1.40435 D77 -0.65114 -0.00001 0.00022 -0.00056 -0.00033 -0.65147 D78 -1.78678 0.00001 -0.00142 0.00079 -0.00063 -1.78741 D79 0.36806 -0.00003 -0.00132 0.00074 -0.00057 0.36748 D80 2.46113 0.00003 -0.00144 0.00082 -0.00062 2.46050 D81 2.43427 -0.00003 -0.00107 0.00059 -0.00048 2.43379 D82 -1.69408 -0.00006 -0.00096 0.00054 -0.00043 -1.69451 D83 0.39899 -0.00000 -0.00109 0.00061 -0.00048 0.39852 D84 0.36267 -0.00001 -0.00125 0.00079 -0.00046 0.36221 D85 2.51751 -0.00005 -0.00115 0.00074 -0.00040 2.51710 D86 -1.67261 0.00001 -0.00127 0.00082 -0.00045 -1.67306 D87 -0.82615 -0.00001 -0.00021 0.00011 -0.00009 -0.82624 D88 1.35845 0.00002 -0.00047 0.00027 -0.00020 1.35825 D89 -2.97655 0.00001 -0.00037 0.00009 -0.00028 -2.97683 D90 0.60496 0.00001 0.00066 0.00054 0.00120 0.60616 D91 -1.49338 -0.00000 0.00080 0.00050 0.00130 -1.49208 D92 2.78856 0.00005 0.00071 0.00062 0.00133 2.78989 D93 2.60847 0.00004 0.00014 0.00050 0.00064 2.60911 D94 0.51013 0.00003 0.00028 0.00046 0.00074 0.51087 D95 -1.49111 0.00008 0.00019 0.00058 0.00076 -1.49035 D96 -1.50864 -0.00001 0.00087 0.00045 0.00131 -1.50733 D97 2.67620 -0.00002 0.00100 0.00041 0.00141 2.67762 D98 0.67496 0.00003 0.00091 0.00053 0.00144 0.67639 D99 -2.93437 -0.00001 -0.00142 -0.00013 -0.00155 -2.93592 D100 -0.80501 -0.00004 -0.00105 -0.00003 -0.00109 -0.80610 D101 1.29558 -0.00001 -0.00107 -0.00027 -0.00134 1.29424 D102 1.34801 -0.00002 -0.00090 -0.00022 -0.00112 1.34689 D103 -2.80582 -0.00005 -0.00053 -0.00013 -0.00066 -2.80647 D104 -0.70522 -0.00002 -0.00055 -0.00036 -0.00091 -0.70613 D105 -0.79931 -0.00002 -0.00137 -0.00006 -0.00143 -0.80074 D106 1.33004 -0.00006 -0.00101 0.00004 -0.00097 1.32908 D107 -2.85255 -0.00002 -0.00103 -0.00019 -0.00122 -2.85377 D108 2.24037 -0.00010 0.00075 -0.00082 -0.00007 2.24030 D109 -1.92538 -0.00007 0.00043 -0.00069 -0.00026 -1.92565 D110 0.09970 -0.00009 0.00082 -0.00083 -0.00001 0.09969 D111 2.78746 -0.00003 0.00013 0.00017 0.00030 2.78776 D112 0.65431 0.00004 -0.00005 0.00024 0.00019 0.65450 D113 -1.43670 -0.00003 0.00045 0.00015 0.00059 -1.43611 D114 -1.44149 0.00002 0.00006 0.00018 0.00023 -1.44125 D115 2.70855 0.00009 -0.00012 0.00024 0.00012 2.70867 D116 0.61754 0.00002 0.00037 0.00015 0.00053 0.61806 D117 0.70971 -0.00000 -0.00000 0.00021 0.00021 0.70992 D118 -1.42344 0.00007 -0.00018 0.00028 0.00010 -1.42334 D119 2.76874 -0.00000 0.00032 0.00019 0.00050 2.76924 D120 1.24427 -0.00002 0.00042 0.00028 0.00070 1.24497 D121 -0.93093 -0.00006 0.00060 0.00020 0.00080 -0.93014 D122 -2.93598 -0.00003 0.00054 0.00031 0.00085 -2.93513 D123 1.94843 -0.00003 0.00044 -0.00037 0.00007 1.94850 D124 -0.14714 -0.00001 0.00025 -0.00047 -0.00022 -0.14737 D125 -2.27142 -0.00002 0.00024 -0.00033 -0.00009 -2.27151 D126 -2.22170 -0.00003 0.00028 -0.00046 -0.00018 -2.22189 D127 1.96591 -0.00001 0.00009 -0.00056 -0.00047 1.96544 D128 -0.15837 -0.00003 0.00008 -0.00042 -0.00034 -0.15871 D129 -0.18269 -0.00002 0.00034 -0.00052 -0.00018 -0.18287 D130 -2.27827 0.00001 0.00015 -0.00062 -0.00047 -2.27873 D131 1.88064 -0.00001 0.00014 -0.00048 -0.00034 1.88031 D132 1.51610 0.00004 -0.00266 -0.00004 -0.00270 1.51340 D133 -0.68039 0.00001 -0.00259 -0.00003 -0.00262 -0.68301 D134 -2.63521 0.00003 -0.00265 0.00012 -0.00253 -2.63774 D135 0.95597 0.00000 0.00120 -0.00085 0.00035 0.95632 D136 3.06948 0.00002 0.00138 -0.00063 0.00076 3.07024 D137 -1.07650 0.00008 0.00118 -0.00089 0.00028 -1.07621 D138 -1.18921 0.00004 0.00120 -0.00083 0.00037 -1.18884 D139 0.92430 0.00006 0.00139 -0.00061 0.00078 0.92508 D140 3.06150 0.00012 0.00118 -0.00087 0.00031 3.06181 D141 3.02588 0.00004 0.00114 -0.00081 0.00032 3.02620 D142 -1.14380 0.00005 0.00132 -0.00060 0.00073 -1.14307 D143 0.99341 0.00011 0.00112 -0.00086 0.00026 0.99366 D144 -2.06270 0.00007 0.00165 -0.00057 0.00108 -2.06162 D145 -0.01696 0.00002 0.00141 -0.00056 0.00085 -0.01611 D146 2.12977 0.00005 0.00182 -0.00060 0.00122 2.13099 D147 -2.71633 0.00005 -0.00007 -0.00030 -0.00037 -2.71670 D148 1.45405 0.00002 0.00015 -0.00034 -0.00018 1.45387 D149 -0.66202 0.00009 -0.00052 -0.00041 -0.00092 -0.66294 D150 1.44639 0.00012 -0.00041 -0.00037 -0.00078 1.44561 D151 -0.66642 0.00009 -0.00019 -0.00041 -0.00059 -0.66701 D152 -2.78248 0.00016 -0.00086 -0.00047 -0.00133 -2.78382 D153 -0.58627 0.00008 -0.00027 -0.00012 -0.00038 -0.58665 D154 -2.69907 0.00005 -0.00004 -0.00016 -0.00020 -2.69927 D155 1.46804 0.00012 -0.00071 -0.00022 -0.00094 1.46711 D156 -1.38988 0.00004 0.00058 0.00004 0.00061 -1.38926 D157 0.63993 -0.00000 0.00061 0.00008 0.00069 0.64062 D158 2.77363 0.00002 0.00042 -0.00010 0.00032 2.77396 D159 -3.02026 0.00006 -0.00192 0.00153 -0.00039 -3.02065 D160 0.41337 -0.00001 0.00014 0.00098 0.00113 0.41450 D161 -0.85878 0.00003 -0.00164 0.00141 -0.00023 -0.85901 D162 2.57485 -0.00004 0.00042 0.00086 0.00129 2.57614 D163 1.17962 0.00005 -0.00198 0.00150 -0.00048 1.17914 D164 -1.66993 -0.00002 0.00008 0.00096 0.00104 -1.66889 D165 1.68099 0.00000 -0.00096 0.00020 -0.00075 1.68023 D166 -0.38122 -0.00002 -0.00117 0.00026 -0.00091 -0.38213 D167 -2.54971 0.00001 -0.00114 0.00028 -0.00087 -2.55058 D168 3.09746 0.00005 0.00160 0.00057 0.00217 3.09964 D169 -0.10256 0.00003 0.00172 0.00035 0.00208 -0.10048 D170 -1.08443 0.00003 0.00210 0.00060 0.00270 -1.08173 D171 1.99874 0.00001 0.00222 0.00039 0.00261 2.00134 D172 1.01612 0.00004 0.00211 0.00054 0.00266 1.01878 D173 -2.18390 0.00002 0.00223 0.00033 0.00256 -2.18134 D174 1.73380 0.00005 -0.00014 0.00019 0.00005 1.73386 D175 -0.29873 0.00003 -0.00041 0.00019 -0.00022 -0.29895 D176 -2.50391 0.00005 -0.00057 0.00024 -0.00033 -2.50424 D177 2.73081 -0.00011 -0.00132 -0.00070 -0.00202 2.72879 D178 0.68235 -0.00010 -0.00168 -0.00072 -0.00240 0.67995 D179 -1.47796 -0.00014 -0.00160 -0.00046 -0.00206 -1.48002 D180 -2.05542 -0.00006 -0.00384 -0.00093 -0.00477 -2.06019 D181 0.01208 0.00001 -0.00400 -0.00101 -0.00501 0.00707 D182 2.13596 -0.00006 -0.00351 -0.00088 -0.00439 2.13156 D183 2.74698 0.00001 -0.00015 -0.00002 -0.00017 2.74680 D184 0.51338 0.00003 -0.00022 -0.00007 -0.00030 0.51308 D185 -1.69405 -0.00000 -0.00031 -0.00007 -0.00039 -1.69443 D186 -1.57359 0.00003 0.00549 0.00166 0.00715 -1.56644 D187 0.65347 -0.00000 0.00527 0.00164 0.00690 0.66037 D188 2.86520 0.00003 0.00533 0.00155 0.00688 2.87207 D189 1.26028 -0.00000 -0.00009 0.00037 0.00028 1.26057 D190 -0.98887 -0.00006 0.00084 0.00037 0.00121 -0.98766 D191 -2.83885 0.00007 -0.00029 0.00032 0.00003 -2.83882 D192 -0.37241 -0.00009 -0.00730 -0.00359 -0.01089 -0.38330 D193 -2.65170 -0.00012 -0.00747 -0.00351 -0.01098 -2.66268 D194 1.77230 -0.00011 -0.00754 -0.00374 -0.01128 1.76102 D195 -3.04141 0.00003 0.00045 0.00008 0.00053 -3.04088 D196 -1.17366 0.00005 0.00047 0.00010 0.00058 -1.17308 D197 1.03964 0.00005 0.00061 0.00008 0.00069 1.04033 D198 1.71417 0.00003 0.00172 0.00037 0.00209 1.71626 D199 -0.57397 -0.00000 0.00231 0.00047 0.00278 -0.57119 D200 -2.76393 -0.00004 0.00191 0.00043 0.00234 -2.76159 D201 2.74749 0.00015 0.00464 0.00106 0.00570 2.75319 D202 0.48200 0.00013 0.00443 0.00109 0.00552 0.48752 D203 -1.74447 0.00028 0.00453 0.00125 0.00579 -1.73868 D204 -2.64390 0.00001 -0.00365 -0.00098 -0.00464 -2.64854 D205 -0.43595 0.00002 -0.00376 -0.00104 -0.00480 -0.44075 D206 1.73181 0.00001 -0.00359 -0.00088 -0.00447 1.72734 D207 -3.03507 -0.00001 0.00296 0.00068 0.00364 -3.03143 D208 -0.83840 0.00004 0.00331 0.00084 0.00415 -0.83424 D209 1.44588 -0.00002 0.00368 0.00087 0.00455 1.45043 Item Value Threshold Converged? Maximum Force 0.000351 0.002500 YES RMS Force 0.000052 0.001667 YES Maximum Displacement 0.035286 0.010000 NO RMS Displacement 0.004656 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.109727 -4.341932 -3.989938 2 1 0 -1.780144 -0.652389 1.281962 3 1 0 7.473509 0.531835 3.338123 4 1 0 5.257479 0.873587 2.389708 5 1 0 6.092031 -1.592560 -0.898923 6 1 0 9.160391 -0.227549 1.552218 7 1 0 8.582207 -1.634426 2.420198 8 1 0 -5.736324 1.324011 0.932348 9 1 0 2.862629 0.888531 2.554245 10 1 0 -4.040494 -0.322039 1.364749 11 1 0 3.498615 -1.362805 2.002289 12 1 0 -4.881110 1.884606 -1.680123 13 1 0 1.874614 1.164193 -0.324282 14 1 0 -4.379516 -1.407974 -1.477768 15 1 0 4.118553 -0.713249 -0.710969 16 1 0 -4.301842 3.369843 0.197486 17 1 0 -3.186187 2.160375 0.882319 18 1 0 3.271061 3.312250 1.290399 19 1 0 1.526174 3.018635 1.528226 20 1 0 1.878557 -4.405884 -2.010961 21 1 0 1.838898 -3.284760 -0.682044 22 1 0 10.390711 -3.010626 -0.677232 23 1 0 10.260869 -1.911240 0.636586 24 1 0 -7.253865 0.106762 -0.159980 25 1 0 0.412536 0.703942 1.358030 26 1 0 1.308488 -1.555598 0.750595 27 6 0 -1.733371 -3.860911 -3.089540 28 6 0 -1.628655 -1.353266 0.474735 29 6 0 -0.756249 -2.758126 -0.877363 30 6 0 -2.032786 -2.507700 -1.376702 31 6 0 0.061278 -3.617064 -1.648533 32 6 0 7.208925 0.032636 2.410523 33 6 0 5.982764 0.226798 1.911247 34 6 0 6.443374 -1.153001 0.028477 35 6 0 7.704031 -1.409662 0.444393 36 6 0 8.508864 -2.296157 -0.430095 37 6 0 8.251744 -0.831098 1.738827 38 6 0 -5.442208 0.727503 0.056799 39 6 0 2.338248 0.492921 1.670981 40 6 0 -4.664342 -0.543566 0.492362 41 6 0 3.074160 -0.774131 1.178013 42 6 0 -4.391980 1.457807 -0.799939 43 6 0 2.563276 1.444420 0.484999 44 6 0 -3.800621 -0.852938 -0.734708 45 6 0 4.192081 -0.202338 0.254473 46 6 0 -3.627280 2.543937 -0.043605 47 6 0 2.364047 2.906683 0.835739 48 7 0 -2.584417 -3.025568 -2.476441 49 7 0 -0.475238 -4.174436 -2.754773 50 7 0 -0.531347 -2.032396 0.283532 51 7 0 -2.601345 -1.597970 -0.485696 52 7 0 5.550550 -0.362283 0.714306 53 7 0 1.339867 -3.903658 -1.318481 54 7 0 9.800031 -2.540984 -0.004174 55 8 0 -7.108024 -3.207158 1.877664 56 8 0 -5.923873 -1.421536 3.209907 57 8 0 -1.154539 1.544286 -2.307816 58 8 0 1.255378 5.618741 -1.609779 59 8 0 8.073359 -2.826393 -1.452079 60 8 0 -7.777932 -0.713068 1.492475 61 8 0 -0.723567 1.728530 0.285475 62 8 0 0.119992 5.062165 0.700977 63 8 0 -3.453724 0.447342 -1.246949 64 8 0 3.913411 1.198380 0.098704 65 8 0 -6.546661 0.428541 -0.757319 66 8 0 0.991584 0.267705 2.014617 67 8 0 2.219710 -1.560740 0.372366 68 8 0 -5.459256 -1.699130 0.779173 69 8 0 -2.593984 3.110682 -0.868110 70 8 0 2.111777 3.692986 -0.363385 71 8 0 -0.205070 3.613591 -1.456043 72 15 0 -6.681239 -1.665219 1.814369 73 15 0 -1.146310 2.407545 -0.969397 74 15 0 0.782161 4.551141 -0.514322 75 1 0 -7.855729 -3.393258 1.284634 76 1 0 -6.534413 -1.137788 3.911544 77 1 0 -1.907945 0.913842 -2.266275 78 1 0 0.753643 6.444841 -1.510341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0808878 0.0299886 0.0250625 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7623.8563619201 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65159853 A.U. after 9 cycles Convg = 0.8115D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000369758 RMS 0.000059952 Step number 97 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 3.71D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.70507 0.00167 0.00208 0.00233 0.00328 Eigenvalues --- 0.00363 0.00470 0.00610 0.00710 0.00802 Eigenvalues --- 0.00875 0.01079 0.01149 0.01186 0.01335 Eigenvalues --- 0.01471 0.01699 0.01780 0.01960 0.02059 Eigenvalues --- 0.02128 0.02163 0.02231 0.02255 0.02326 Eigenvalues --- 0.02339 0.02419 0.02466 0.02594 0.02623 Eigenvalues --- 0.02637 0.02715 0.02762 0.02924 0.03060 Eigenvalues --- 0.03159 0.03228 0.03307 0.03668 0.03732 Eigenvalues --- 0.03823 0.03990 0.04046 0.04201 0.04414 Eigenvalues --- 0.04551 0.04853 0.04881 0.04978 0.05042 Eigenvalues --- 0.05141 0.05164 0.05321 0.05337 0.05486 Eigenvalues --- 0.05675 0.05743 0.05771 0.05813 0.05883 Eigenvalues --- 0.06039 0.06081 0.06213 0.06363 0.06522 Eigenvalues --- 0.06806 0.07116 0.07150 0.07415 0.07714 Eigenvalues --- 0.08121 0.08519 0.08584 0.08754 0.08916 Eigenvalues --- 0.10009 0.10509 0.11072 0.11141 0.11886 Eigenvalues --- 0.12018 0.12118 0.12821 0.13535 0.14178 Eigenvalues --- 0.14358 0.14638 0.14779 0.15183 0.15249 Eigenvalues --- 0.15400 0.15586 0.15743 0.15883 0.15936 Eigenvalues --- 0.15977 0.15982 0.16001 0.16004 0.16022 Eigenvalues --- 0.16082 0.16111 0.16184 0.16532 0.16568 Eigenvalues --- 0.16892 0.17069 0.17307 0.17797 0.18663 Eigenvalues --- 0.19032 0.19537 0.19917 0.20304 0.20506 Eigenvalues --- 0.20737 0.21056 0.21364 0.21558 0.21917 Eigenvalues --- 0.22144 0.22318 0.22713 0.23264 0.23409 Eigenvalues --- 0.23507 0.23666 0.24033 0.24607 0.24849 Eigenvalues --- 0.24983 0.25097 0.25185 0.25271 0.25387 Eigenvalues --- 0.25618 0.25765 0.26334 0.26742 0.27135 Eigenvalues --- 0.27722 0.28033 0.28182 0.29099 0.29646 Eigenvalues --- 0.29985 0.33737 0.33907 0.33986 0.34078 Eigenvalues --- 0.34136 0.34214 0.34245 0.34303 0.34309 Eigenvalues --- 0.34346 0.34355 0.34405 0.34462 0.34507 Eigenvalues --- 0.34579 0.34760 0.36592 0.36682 0.37332 Eigenvalues --- 0.38549 0.38681 0.39525 0.39962 0.40173 Eigenvalues --- 0.40765 0.41522 0.42812 0.43194 0.43779 Eigenvalues --- 0.44260 0.44325 0.45188 0.47790 0.48427 Eigenvalues --- 0.48570 0.48621 0.49332 0.50181 0.50648 Eigenvalues --- 0.50886 0.51017 0.51292 0.51765 0.52744 Eigenvalues --- 0.53003 0.53336 0.53456 0.55075 0.55438 Eigenvalues --- 0.55583 0.56012 0.56912 0.57144 0.57917 Eigenvalues --- 0.60603 0.60988 0.61177 0.61737 0.62071 Eigenvalues --- 0.64086 0.65612 0.69810 0.73963 0.75699 Eigenvalues --- 0.76763 0.76866 0.77436 0.80305 0.87470 Eigenvalues --- 0.92474 0.94058 0.94456 0.95281 0.98669 Eigenvalues --- 0.99454 1.00037 1.00309 1.00934 1.01380 Eigenvalues --- 1.73891 5.46244 19.390001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.705069 Eigenvector: 1 R1 0.01334 R2 0.00299 R3 0.01912 R4 0.02031 R5 0.00732 R6 0.00421 R7 -0.00459 R8 -0.00584 R9 0.02260 R10 0.00292 R11 -0.00680 R12 0.00886 R13 -0.00686 R14 -0.00144 R15 -0.00020 R16 0.00436 R17 -0.00539 R18 0.00074 R19 0.00129 R20 0.00685 R21 0.02555 R22 0.02218 R23 0.02576 R24 -0.00251 R25 0.02036 R26 0.03133 R27 -0.00170 R28 -0.00794 R29 -0.00370 R30 -0.00663 R31 -0.00464 R32 0.02271 R33 0.01811 R34 -0.00648 R35 0.03277 R36 0.00618 R37 -0.03000 R38 -0.00855 R39 -0.00394 R40 0.00315 R41 0.01073 R42 0.00472 R43 0.01008 R44 -0.01233 R45 0.00273 R46 -0.00193 R47 -0.01496 R48 0.00233 R49 0.00473 R50 0.03242 R51 -0.00127 R52 0.07225 R53 -0.01876 R54 -0.01129 R55 -0.00602 R56 -0.03244 R57 0.01425 R58 0.01324 R59 0.03996 R60 0.01965 R61 -0.00296 R62 0.02729 R63 -0.00977 R64 0.01749 R65 0.03193 R66 -0.01203 R67 0.03703 R68 0.01777 R69 0.02171 R70 0.02089 R71 -0.01266 R72 -0.01073 R73 0.00931 R74 0.01435 R75 0.00588 R76 0.00671 R77 0.00483 R78 -0.03109 R79 -0.00453 R80 0.00370 R81 -0.12854 R82 -0.03369 A1 -0.00054 A2 0.00016 A3 0.00112 A4 0.01020 A5 -0.01541 A6 0.00630 A7 -0.01102 A8 -0.00831 A9 0.02155 A10 0.01255 A11 0.00396 A12 -0.01656 A13 -0.00323 A14 0.02506 A15 -0.02195 A16 0.00079 A17 -0.00534 A18 0.00464 A19 -0.01425 A20 -0.00350 A21 0.01814 A22 -0.02484 A23 0.02506 A24 -0.00013 A25 0.00063 A26 0.01572 A27 -0.01624 A28 -0.02379 A29 0.01031 A30 0.01359 A31 -0.00731 A32 0.00535 A33 0.00981 A34 0.00196 A35 0.00583 A36 -0.01491 A37 0.00145 A38 0.01280 A39 -0.00595 A40 0.00582 A41 -0.02071 A42 0.00818 A43 -0.01681 A44 -0.02061 A45 0.04809 A46 0.00862 A47 -0.00252 A48 -0.02198 A49 -0.01964 A50 -0.02103 A51 -0.00169 A52 0.01933 A53 0.02627 A54 -0.00420 A55 -0.00230 A56 0.00761 A57 0.00126 A58 0.02845 A59 -0.03290 A60 -0.00060 A61 -0.00753 A62 -0.02687 A63 0.01978 A64 0.00201 A65 0.00173 A66 0.01332 A67 0.01835 A68 0.01976 A69 -0.00192 A70 0.01371 A71 -0.00556 A72 -0.04507 A73 0.02128 A74 -0.00633 A75 -0.02710 A76 -0.06800 A77 -0.00293 A78 0.08456 A79 0.02511 A80 0.01897 A81 -0.01787 A82 0.00466 A83 -0.02602 A84 -0.00630 A85 0.00848 A86 -0.02879 A87 -0.05320 A88 0.00524 A89 0.01029 A90 0.05437 A91 -0.00483 A92 -0.02906 A93 0.05552 A94 0.08258 A95 -0.02271 A96 -0.08293 A97 -0.00143 A98 0.00358 A99 0.00515 A100 -0.00792 A101 0.01264 A102 -0.00455 A103 -0.02317 A104 -0.03938 A105 0.06478 A106 0.01441 A107 -0.00500 A108 0.03770 A109 0.00791 A110 0.01256 A111 -0.00409 A112 -0.01174 A113 0.00629 A114 0.01879 A115 0.01615 A116 -0.00693 A117 0.03038 A118 -0.01075 A119 0.04849 A120 -0.07977 A121 0.03304 A122 0.07304 A123 -0.03855 A124 -0.06084 A125 -0.02894 A126 -0.00267 A127 0.02516 A128 0.03345 A129 -0.02181 A130 -0.00951 A131 0.03401 A132 -0.06844 A133 0.03620 A134 0.02877 A135 -0.09332 A136 0.06598 A137 0.00154 A138 0.05385 A139 0.06126 A140 0.00389 A141 0.02909 A142 -0.15446 D1 -0.02689 D2 0.03772 D3 0.03180 D4 -0.03260 D5 -0.01684 D6 0.04911 D7 0.03649 D8 0.03711 D9 -0.02810 D10 -0.02747 D11 -0.01274 D12 -0.00361 D13 0.02643 D14 0.03555 D15 0.01970 D16 0.03966 D17 -0.02881 D18 -0.00885 D19 -0.05197 D20 -0.00562 D21 -0.01366 D22 -0.02469 D23 -0.00580 D24 -0.00323 D25 0.00326 D26 0.00583 D27 0.00013 D28 -0.01887 D29 -0.07581 D30 0.02356 D31 -0.05568 D32 0.04369 D33 0.00063 D34 0.01793 D35 -0.00609 D36 0.01122 D37 -0.02299 D38 -0.02764 D39 -0.02909 D40 -0.01622 D41 -0.02088 D42 -0.02233 D43 0.01902 D44 0.06567 D45 0.00311 D46 0.04976 D47 -0.01702 D48 -0.02931 D49 0.00113 D50 -0.01116 D51 0.01451 D52 -0.02859 D53 -0.00307 D54 -0.04617 D55 -0.02441 D56 -0.02037 D57 -0.01184 D58 -0.00780 D59 0.01885 D60 0.01826 D61 0.02207 D62 0.00566 D63 0.00507 D64 0.00888 D65 -0.02144 D66 0.01198 D67 -0.02530 D68 0.00811 D69 -0.01998 D70 0.00294 D71 -0.01846 D72 -0.00133 D73 0.02159 D74 0.00019 D75 0.00255 D76 0.02548 D77 0.00407 D78 -0.00018 D79 -0.03943 D80 -0.02050 D81 -0.01085 D82 -0.05010 D83 -0.03117 D84 0.00636 D85 -0.03289 D86 -0.01396 D87 0.04164 D88 0.02288 D89 0.02379 D90 -0.00267 D91 -0.02821 D92 -0.02811 D93 -0.02802 D94 -0.05356 D95 -0.05346 D96 -0.05037 D97 -0.07591 D98 -0.07581 D99 0.03735 D100 0.08509 D101 0.03402 D102 0.05986 D103 0.10760 D104 0.05653 D105 0.06890 D106 0.11663 D107 0.06556 D108 0.18479 D109 0.19618 D110 0.18986 D111 0.03248 D112 0.07445 D113 0.00933 D114 0.01062 D115 0.05259 D116 -0.01253 D117 0.04948 D118 0.09145 D119 0.02633 D120 0.01056 D121 0.01865 D122 -0.01818 D123 0.05598 D124 0.00928 D125 0.03435 D126 0.07416 D127 0.02746 D128 0.05253 D129 0.05013 D130 0.00343 D131 0.02849 D132 -0.06944 D133 -0.04267 D134 -0.05964 D135 -0.07994 D136 -0.08544 D137 -0.02963 D138 -0.05106 D139 -0.05656 D140 -0.00074 D141 -0.06365 D142 -0.06915 D143 -0.01334 D144 0.01944 D145 0.02146 D146 0.03256 D147 -0.08192 D148 -0.11070 D149 -0.08233 D150 -0.12926 D151 -0.15804 D152 -0.12967 D153 -0.10062 D154 -0.12940 D155 -0.10102 D156 -0.02643 D157 -0.00897 D158 -0.01991 D159 0.07727 D160 0.07774 D161 0.05255 D162 0.05302 D163 0.06649 D164 0.06696 D165 0.00855 D166 -0.00180 D167 0.03540 D168 -0.08228 D169 -0.03712 D170 -0.03249 D171 0.01266 D172 -0.06833 D173 -0.02318 D174 -0.02114 D175 -0.02713 D176 -0.01218 D177 0.04146 D178 0.05533 D179 0.00459 D180 0.05619 D181 0.06972 D182 0.10409 D183 -0.00194 D184 -0.02065 D185 -0.02576 D186 0.09746 D187 0.09359 D188 0.08568 D189 0.00999 D190 0.00514 D191 -0.06138 D192 0.06936 D193 0.01753 D194 0.15154 D195 -0.13255 D196 -0.16237 D197 -0.14229 D198 -0.01136 D199 -0.02176 D200 0.03102 D201 -0.12143 D202 -0.17311 D203 -0.07765 D204 -0.18213 D205 -0.16559 D206 -0.13674 D207 0.10728 D208 0.16437 D209 0.06761 Cosine: 0.332 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.93555 -0.81273 -0.78574 0.38070 0.74129 DIIS coeff's: -0.47903 -0.14911 0.21031 -0.04122 Cosine: 0.835 > 0.500 Length: 1.702 GDIIS step was calculated using 9 of the last 97 vectors. Iteration 1 RMS(Cart)= 0.00411269 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00004163 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05602 -0.00001 -0.00003 0.00001 -0.00002 2.05600 R2 2.04037 -0.00000 -0.00004 0.00001 -0.00003 2.04034 R3 2.05246 -0.00002 -0.00006 0.00003 -0.00004 2.05242 R4 2.04693 -0.00002 -0.00002 0.00001 -0.00001 2.04692 R5 2.04992 -0.00001 -0.00006 0.00002 -0.00003 2.04988 R6 2.09132 -0.00001 0.00004 -0.00000 0.00003 2.09135 R7 2.08625 0.00001 -0.00008 -0.00001 -0.00010 2.08615 R8 2.07776 -0.00001 -0.00005 0.00000 -0.00005 2.07771 R9 2.08011 -0.00001 0.00006 -0.00002 0.00004 2.08015 R10 2.06951 0.00000 -0.00004 -0.00000 -0.00005 2.06946 R11 2.07537 0.00001 0.00002 0.00000 0.00002 2.07540 R12 2.06675 -0.00001 -0.00001 -0.00001 -0.00001 2.06673 R13 2.07674 0.00003 0.00007 -0.00002 0.00004 2.07678 R14 2.06605 0.00000 0.00003 -0.00002 0.00001 2.06606 R15 2.06881 0.00001 -0.00005 0.00002 -0.00003 2.06878 R16 2.06602 -0.00002 0.00000 -0.00004 -0.00004 2.06598 R17 2.06924 0.00000 -0.00009 0.00002 -0.00006 2.06918 R18 2.06480 0.00001 0.00001 -0.00000 0.00000 2.06481 R19 2.06500 0.00000 -0.00001 0.00003 0.00002 2.06502 R20 1.91035 -0.00002 -0.00008 0.00002 -0.00006 1.91029 R21 1.92448 -0.00006 -0.00015 0.00001 -0.00014 1.92434 R22 1.91084 -0.00003 0.00004 0.00005 0.00009 1.91093 R23 1.90808 -0.00004 0.00010 0.00003 0.00013 1.90821 R24 1.85202 -0.00002 0.00002 -0.00002 0.00000 1.85202 R25 1.84837 0.00000 0.00006 0.00000 0.00007 1.84843 R26 1.86443 -0.00009 0.00011 -0.00006 0.00005 1.86448 R27 2.53390 -0.00002 -0.00002 0.00001 -0.00002 2.53389 R28 2.53059 -0.00002 0.00001 0.00001 0.00002 2.53061 R29 2.46525 0.00005 0.00007 0.00001 0.00008 2.46533 R30 2.62423 0.00004 -0.00018 0.00006 -0.00012 2.62410 R31 2.63317 -0.00003 0.00002 -0.00002 -0.00000 2.63317 R32 2.67303 0.00003 0.00004 -0.00001 0.00003 2.67306 R33 2.62185 0.00002 0.00002 -0.00002 -0.00000 2.62185 R34 2.52256 0.00000 0.00004 -0.00003 0.00002 2.52258 R35 2.63531 -0.00003 -0.00011 0.00005 -0.00006 2.63525 R36 2.55098 -0.00002 -0.00006 -0.00000 -0.00006 2.55091 R37 2.55348 0.00002 -0.00009 0.00006 -0.00003 2.55345 R38 2.52860 -0.00001 0.00001 -0.00002 -0.00001 2.52859 R39 2.85635 -0.00002 -0.00005 0.00000 -0.00005 2.85631 R40 2.65000 0.00006 -0.00000 0.00003 0.00003 2.65002 R41 2.55506 0.00000 0.00000 0.00003 0.00004 2.55510 R42 2.59982 -0.00001 0.00013 -0.00007 0.00006 2.59988 R43 2.80187 -0.00001 -0.00026 -0.00000 -0.00026 2.80161 R44 2.87231 0.00002 0.00003 0.00001 0.00004 2.87235 R45 2.61060 0.00005 0.00074 0.00002 0.00076 2.61136 R46 2.32618 -0.00003 -0.00014 0.00003 -0.00011 2.32607 R47 2.93389 -0.00005 0.00001 -0.00001 0.00001 2.93390 R48 2.90939 0.00003 0.00022 -0.00002 0.00020 2.90959 R49 2.65369 0.00004 -0.00001 0.00003 0.00001 2.65371 R50 2.92145 -0.00008 0.00010 -0.00006 0.00005 2.92150 R51 2.90461 -0.00009 0.00008 0.00001 0.00010 2.90471 R52 2.66063 -0.00002 -0.00014 -0.00001 -0.00015 2.66048 R53 2.89531 0.00003 -0.00010 0.00002 -0.00008 2.89523 R54 2.70533 0.00003 0.00031 -0.00002 0.00029 2.70563 R55 2.94556 -0.00001 -0.00026 0.00005 -0.00022 2.94535 R56 2.67108 -0.00005 -0.00015 0.00000 -0.00015 2.67092 R57 2.88855 0.00005 0.00003 -0.00003 -0.00001 2.88855 R58 2.73924 0.00003 -0.00010 -0.00001 -0.00011 2.73913 R59 2.86649 -0.00009 0.00010 -0.00003 0.00007 2.86655 R60 2.69418 -0.00001 -0.00004 0.00002 -0.00002 2.69416 R61 2.70920 0.00001 0.00012 0.00004 0.00016 2.70935 R62 2.72111 0.00004 -0.00027 0.00001 -0.00025 2.72086 R63 2.72702 0.00002 0.00010 0.00002 0.00012 2.72714 R64 2.71486 -0.00004 0.00020 -0.00006 0.00014 2.71500 R65 2.71800 0.00009 0.00025 0.00004 0.00029 2.71828 R66 2.75136 -0.00018 -0.00017 -0.00009 -0.00025 2.75111 R67 3.02576 -0.00005 -0.00002 0.00001 -0.00001 3.02576 R68 1.83739 -0.00003 -0.00003 0.00001 -0.00002 1.83737 R69 3.03565 0.00002 -0.00001 0.00002 0.00000 3.03565 R70 1.83757 -0.00001 -0.00001 0.00001 -0.00000 1.83757 R71 3.00974 0.00004 0.00003 0.00000 0.00004 3.00978 R72 1.85810 0.00002 -0.00012 0.00003 -0.00009 1.85800 R73 3.02576 0.00005 -0.00001 -0.00002 -0.00003 3.02573 R74 1.83612 0.00001 0.00001 0.00000 0.00001 1.83613 R75 2.81115 -0.00003 0.00003 -0.00002 0.00001 2.81116 R76 2.81212 -0.00003 0.00003 -0.00001 0.00002 2.81214 R77 2.78795 0.00001 -0.00004 0.00001 -0.00003 2.78792 R78 3.02712 -0.00012 -0.00029 -0.00001 -0.00030 3.02682 R79 3.04734 -0.00004 0.00013 -0.00002 0.00011 3.04744 R80 3.00406 -0.00003 -0.00032 -0.00004 -0.00036 3.00371 R81 3.03376 0.00033 -0.00010 0.00011 0.00001 3.03378 R82 3.12832 -0.00011 0.00044 0.00003 0.00048 3.12879 A1 2.02003 0.00001 0.00004 -0.00001 0.00003 2.02006 A2 2.01348 0.00001 0.00002 -0.00002 -0.00000 2.01348 A3 2.24959 -0.00002 -0.00006 0.00003 -0.00003 2.24956 A4 2.17186 -0.00000 -0.00009 -0.00003 -0.00012 2.17173 A5 2.13315 0.00002 0.00010 0.00006 0.00016 2.13331 A6 1.97803 -0.00002 -0.00001 -0.00002 -0.00004 1.97799 A7 2.03001 -0.00003 -0.00011 0.00005 -0.00006 2.02995 A8 1.93301 -0.00003 -0.00003 -0.00003 -0.00006 1.93295 A9 2.31872 0.00006 0.00013 -0.00001 0.00012 2.31883 A10 2.21942 0.00001 0.00004 -0.00003 0.00001 2.21943 A11 1.83567 0.00006 -0.00001 0.00004 0.00003 1.83569 A12 2.22808 -0.00007 -0.00003 -0.00001 -0.00004 2.22804 A13 2.05758 0.00002 0.00005 -0.00001 0.00005 2.05763 A14 2.14422 0.00005 -0.00005 0.00001 -0.00004 2.14418 A15 2.08136 -0.00007 -0.00001 0.00000 -0.00000 2.08135 A16 2.06600 -0.00002 -0.00005 -0.00002 -0.00007 2.06593 A17 2.06474 0.00001 0.00007 -0.00002 0.00004 2.06479 A18 2.15234 0.00001 -0.00001 0.00004 0.00003 2.15237 A19 2.13579 0.00001 -0.00013 0.00005 -0.00008 2.13570 A20 2.00588 0.00001 0.00008 -0.00000 0.00008 2.00596 A21 2.14119 -0.00002 0.00007 -0.00005 0.00002 2.14121 A22 2.08065 0.00002 0.00011 0.00002 0.00013 2.08078 A23 2.03632 -0.00001 -0.00009 -0.00003 -0.00012 2.03620 A24 2.16620 -0.00000 -0.00003 0.00001 -0.00001 2.16618 A25 2.02438 0.00000 -0.00000 0.00007 0.00006 2.02444 A26 2.12433 -0.00001 0.00003 -0.00002 0.00001 2.12434 A27 2.13444 0.00001 -0.00003 -0.00005 -0.00008 2.13436 A28 2.01690 0.00002 -0.00013 0.00006 -0.00006 2.01684 A29 2.15936 -0.00000 0.00026 -0.00007 0.00019 2.15955 A30 2.10633 -0.00002 -0.00013 0.00001 -0.00012 2.10620 A31 1.82879 0.00001 0.00004 -0.00005 -0.00000 1.82879 A32 1.90684 0.00000 0.00007 0.00000 0.00007 1.90691 A33 1.93891 -0.00002 0.00007 0.00002 0.00009 1.93900 A34 1.92629 -0.00001 0.00007 -0.00002 0.00005 1.92634 A35 1.93531 -0.00000 -0.00027 0.00006 -0.00021 1.93510 A36 1.92554 0.00001 0.00001 -0.00001 0.00000 1.92554 A37 1.93348 0.00006 0.00013 0.00003 0.00016 1.93364 A38 1.94793 -0.00003 0.00013 -0.00002 0.00011 1.94804 A39 1.94633 0.00001 0.00011 -0.00007 0.00004 1.94637 A40 1.77490 0.00004 -0.00021 0.00008 -0.00012 1.77478 A41 1.96319 -0.00005 -0.00004 -0.00002 -0.00007 1.96312 A42 1.89113 -0.00003 -0.00015 0.00001 -0.00014 1.89099 A43 1.90039 0.00001 -0.00012 0.00002 -0.00010 1.90030 A44 1.90383 0.00001 -0.00039 -0.00006 -0.00045 1.90338 A45 1.89367 0.00001 0.00017 0.00001 0.00018 1.89385 A46 1.76361 0.00000 -0.00008 0.00006 -0.00002 1.76360 A47 1.98453 0.00000 -0.00008 0.00001 -0.00007 1.98446 A48 2.01238 -0.00003 0.00044 -0.00004 0.00040 2.01278 A49 1.92121 0.00008 0.00010 0.00006 0.00015 1.92137 A50 1.93660 0.00002 0.00014 0.00002 0.00016 1.93676 A51 1.89652 -0.00002 -0.00015 0.00003 -0.00012 1.89640 A52 1.79576 -0.00001 -0.00025 0.00002 -0.00023 1.79553 A53 2.02511 -0.00002 0.00006 -0.00003 0.00003 2.02514 A54 1.88650 -0.00004 0.00012 -0.00010 0.00002 1.88652 A55 1.96488 0.00001 -0.00011 0.00013 0.00003 1.96490 A56 1.94350 0.00001 0.00004 0.00002 0.00006 1.94356 A57 1.94242 0.00001 0.00015 -0.00006 0.00009 1.94251 A58 1.80255 0.00000 -0.00005 0.00001 -0.00004 1.80251 A59 1.92847 -0.00001 0.00010 -0.00007 0.00003 1.92850 A60 1.87548 -0.00003 -0.00016 -0.00003 -0.00019 1.87529 A61 1.90485 0.00003 -0.00021 0.00009 -0.00012 1.90473 A62 1.92268 -0.00006 0.00018 0.00006 0.00024 1.92292 A63 1.88950 -0.00006 0.00010 -0.00006 0.00004 1.88955 A64 1.98556 -0.00008 0.00015 0.00006 0.00021 1.98577 A65 1.85717 -0.00006 -0.00015 -0.00000 -0.00015 1.85702 A66 1.90085 0.00022 -0.00008 -0.00016 -0.00024 1.90061 A67 1.89506 -0.00001 0.00010 -0.00002 0.00008 1.89514 A68 1.91111 0.00002 0.00023 0.00010 0.00033 1.91144 A69 1.92826 -0.00000 -0.00010 0.00007 -0.00002 1.92823 A70 1.98134 -0.00008 -0.00025 -0.00002 -0.00026 1.98108 A71 1.81406 0.00001 -0.00013 -0.00001 -0.00014 1.81392 A72 1.93199 0.00007 0.00013 -0.00014 -0.00001 1.93198 A73 1.92659 0.00001 0.00004 -0.00002 0.00002 1.92661 A74 1.87251 -0.00011 0.00005 -0.00004 0.00001 1.87252 A75 1.92219 -0.00000 0.00021 -0.00016 0.00005 1.92224 A76 2.02351 0.00004 0.00012 0.00012 0.00024 2.02375 A77 1.81149 -0.00004 -0.00014 -0.00001 -0.00015 1.81134 A78 1.90660 0.00010 -0.00027 0.00009 -0.00018 1.90642 A79 1.87878 0.00000 0.00029 -0.00012 0.00017 1.87895 A80 1.86764 -0.00000 -0.00018 -0.00006 -0.00024 1.86741 A81 1.92449 0.00001 -0.00012 0.00016 0.00004 1.92454 A82 2.03275 -0.00005 0.00003 -0.00005 -0.00002 2.03273 A83 1.85749 -0.00001 0.00002 -0.00001 0.00001 1.85750 A84 1.90204 0.00005 -0.00005 0.00009 0.00005 1.90209 A85 1.90360 0.00001 0.00014 0.00001 0.00015 1.90374 A86 1.91476 -0.00011 0.00034 0.00009 0.00043 1.91519 A87 1.84627 -0.00007 0.00000 0.00008 0.00008 1.84635 A88 1.95091 0.00007 0.00008 -0.00009 -0.00001 1.95090 A89 1.91067 -0.00004 -0.00007 0.00008 0.00000 1.91067 A90 1.93451 0.00012 -0.00049 -0.00014 -0.00063 1.93388 A91 1.91216 -0.00001 -0.00009 -0.00000 -0.00009 1.91206 A92 1.92304 0.00004 -0.00026 -0.00008 -0.00034 1.92269 A93 1.86093 0.00004 -0.00033 -0.00006 -0.00039 1.86054 A94 1.92410 -0.00002 0.00002 0.00010 0.00011 1.92421 A95 1.91106 0.00000 0.00020 -0.00001 0.00019 1.91125 A96 1.93150 -0.00005 0.00046 0.00005 0.00051 1.93201 A97 1.93488 0.00002 0.00001 -0.00000 0.00001 1.93490 A98 2.07327 0.00000 0.00003 -0.00003 -0.00000 2.07327 A99 1.83236 0.00001 -0.00003 0.00005 0.00002 1.83239 A100 1.84551 -0.00002 0.00009 -0.00004 0.00005 1.84556 A101 2.23253 0.00026 0.00012 0.00015 0.00028 2.23281 A102 2.17619 -0.00022 -0.00012 -0.00005 -0.00017 2.17602 A103 2.05660 0.00001 -0.00004 0.00003 -0.00001 2.05658 A104 2.11246 0.00002 0.00004 0.00007 0.00011 2.11257 A105 2.11270 -0.00004 0.00000 -0.00010 -0.00010 2.11260 A106 2.05883 0.00000 0.00030 -0.00017 0.00014 2.05897 A107 2.02893 -0.00000 0.00028 -0.00009 0.00019 2.02912 A108 2.07993 -0.00002 0.00016 -0.00015 0.00001 2.07994 A109 2.03249 0.00001 -0.00047 -0.00011 -0.00054 2.03195 A110 2.00762 -0.00001 -0.00073 -0.00007 -0.00077 2.00684 A111 2.10795 0.00002 -0.00068 -0.00020 -0.00085 2.10710 A112 1.94463 0.00000 -0.00010 0.00001 -0.00010 1.94453 A113 1.95528 -0.00001 0.00009 0.00015 0.00024 1.95552 A114 1.89229 -0.00000 0.00004 -0.00004 -0.00000 1.89229 A115 1.92225 0.00002 0.00031 0.00016 0.00047 1.92272 A116 1.94318 0.00003 -0.00000 0.00003 0.00003 1.94321 A117 1.89924 -0.00002 -0.00005 0.00007 0.00002 1.89927 A118 1.85884 0.00001 0.00006 -0.00006 -0.00001 1.85884 A119 1.90822 -0.00004 0.00014 -0.00003 0.00011 1.90833 A120 1.91442 -0.00007 -0.00000 -0.00011 -0.00011 1.91431 A121 2.13644 0.00005 0.00011 -0.00011 -0.00000 2.13644 A122 2.10498 0.00022 -0.00063 0.00003 -0.00060 2.10438 A123 2.11141 -0.00011 0.00044 0.00033 0.00077 2.11218 A124 2.21763 -0.00002 -0.00017 -0.00040 -0.00056 2.21707 A125 1.81050 0.00002 0.00008 -0.00003 0.00004 1.81054 A126 2.01356 -0.00002 -0.00031 0.00000 -0.00031 2.01325 A127 1.78083 -0.00002 0.00028 0.00000 0.00028 1.78111 A128 2.02469 -0.00001 0.00008 0.00013 0.00021 2.02490 A129 1.77723 -0.00002 -0.00018 -0.00008 -0.00026 1.77696 A130 2.02206 0.00004 0.00009 -0.00004 0.00005 2.02210 A131 2.05194 -0.00001 -0.00002 0.00008 0.00006 2.05200 A132 1.85926 0.00015 -0.00010 -0.00004 -0.00013 1.85913 A133 1.72691 -0.00009 -0.00031 -0.00004 -0.00035 1.72656 A134 1.98343 -0.00001 -0.00038 0.00008 -0.00030 1.98313 A135 2.01734 0.00013 0.00015 -0.00014 0.00000 2.01735 A136 1.79037 -0.00020 0.00076 0.00004 0.00080 1.79117 A137 2.05474 0.00002 0.00033 0.00019 0.00053 2.05527 A138 1.74945 -0.00002 -0.00080 -0.00023 -0.00103 1.74842 A139 1.73622 0.00000 0.00021 0.00006 0.00027 1.73649 A140 2.07622 -0.00004 0.00029 0.00003 0.00031 2.07653 A141 1.97917 -0.00006 -0.00047 -0.00020 -0.00066 1.97850 A142 1.82046 0.00013 0.00043 0.00016 0.00059 1.82105 D1 3.12488 0.00002 -0.00026 0.00019 -0.00007 3.12481 D2 -0.03159 0.00001 -0.00030 0.00013 -0.00017 -0.03176 D3 -3.14096 -0.00001 -0.00001 -0.00008 -0.00008 -3.14104 D4 0.01546 0.00000 0.00004 -0.00002 0.00002 0.01548 D5 -3.10406 -0.00001 0.00009 -0.00014 -0.00005 -3.10411 D6 0.01911 -0.00001 -0.00005 -0.00005 -0.00010 0.01901 D7 3.10387 -0.00001 0.00016 0.00010 0.00026 3.10413 D8 0.21207 -0.00003 -0.00026 -0.00014 -0.00040 0.21167 D9 -0.01977 -0.00000 0.00030 0.00002 0.00032 -0.01945 D10 -2.91157 -0.00003 -0.00012 -0.00022 -0.00034 -2.91191 D11 0.04453 -0.00001 0.00014 -0.00005 0.00010 0.04462 D12 -3.09164 -0.00004 0.00049 -0.00014 0.00035 -3.09129 D13 3.13577 0.00001 0.00005 0.00004 0.00009 3.13586 D14 -0.00040 -0.00002 0.00040 -0.00005 0.00035 -0.00005 D15 -0.05861 0.00002 -0.00042 0.00016 -0.00025 -0.05886 D16 3.09078 0.00003 -0.00066 0.00008 -0.00058 3.09020 D17 -3.13596 -0.00000 -0.00029 0.00006 -0.00023 -3.13619 D18 0.01343 0.00000 -0.00053 -0.00003 -0.00056 0.01287 D19 -0.01123 0.00002 -0.00022 0.00006 -0.00016 -0.01139 D20 3.06878 0.00003 -0.00035 0.00017 -0.00017 3.06860 D21 -0.00100 -0.00000 0.00020 -0.00009 0.00010 -0.00089 D22 3.13398 0.00003 -0.00023 0.00002 -0.00021 3.13377 D23 0.01121 0.00001 -0.00040 0.00002 -0.00038 0.01082 D24 2.91334 0.00013 0.00004 0.00029 0.00033 2.91367 D25 -3.12492 -0.00002 -0.00005 -0.00007 -0.00013 -3.12505 D26 -0.22279 0.00010 0.00039 0.00020 0.00059 -0.22220 D27 0.03302 -0.00002 0.00035 -0.00014 0.00021 0.03323 D28 -3.11607 -0.00002 0.00058 -0.00006 0.00052 -3.11555 D29 -2.97645 0.00004 -0.00066 0.00068 0.00002 -2.97643 D30 -0.34225 0.00000 0.00094 -0.00020 0.00074 -0.34151 D31 0.17303 0.00004 -0.00090 0.00059 -0.00031 0.17273 D32 2.80724 0.00001 0.00070 -0.00029 0.00041 2.80765 D33 0.01826 -0.00000 -0.00039 0.00009 -0.00030 0.01796 D34 3.13075 -0.00001 0.00035 0.00008 0.00043 3.13117 D35 -3.10780 -0.00000 -0.00041 0.00003 -0.00038 -3.10817 D36 0.00468 -0.00001 0.00033 0.00002 0.00036 0.00504 D37 -0.98001 0.00001 -0.00179 -0.00017 -0.00195 -0.98196 D38 1.02199 0.00002 -0.00165 -0.00024 -0.00189 1.02010 D39 -3.11634 0.00001 -0.00193 -0.00018 -0.00211 -3.11845 D40 2.14606 0.00001 -0.00177 -0.00011 -0.00188 2.14418 D41 -2.13513 0.00001 -0.00164 -0.00018 -0.00181 -2.13694 D42 0.00973 0.00001 -0.00192 -0.00012 -0.00204 0.00769 D43 3.09722 -0.00000 0.00209 0.00009 0.00218 3.09940 D44 -0.10107 -0.00002 0.00204 0.00009 0.00213 -0.09894 D45 -0.01726 0.00000 0.00141 0.00010 0.00150 -0.01576 D46 3.06763 -0.00001 0.00135 0.00010 0.00145 3.06909 D47 -0.00278 0.00000 0.00016 -0.00004 0.00012 -0.00266 D48 -3.13456 0.00001 -0.00002 -0.00002 -0.00004 -3.13461 D49 3.13284 -0.00000 -0.00030 -0.00003 -0.00033 3.13251 D50 0.00105 0.00001 -0.00049 -0.00001 -0.00050 0.00056 D51 -3.13307 -0.00001 -0.00178 -0.00009 -0.00187 -3.13494 D52 0.06523 0.00001 -0.00172 -0.00010 -0.00182 0.06341 D53 0.01436 -0.00000 -0.00133 -0.00010 -0.00143 0.01294 D54 -3.07052 0.00001 -0.00127 -0.00011 -0.00138 -3.07191 D55 3.13002 0.00002 -0.00268 0.00019 -0.00249 3.12753 D56 -0.04844 0.00003 -0.00249 0.00006 -0.00243 -0.05087 D57 -0.02144 0.00002 -0.00250 0.00017 -0.00233 -0.02377 D58 3.08328 0.00002 -0.00230 0.00004 -0.00226 3.08102 D59 -2.12987 -0.00002 0.00183 0.00011 0.00194 -2.12793 D60 2.12707 -0.00002 0.00190 0.00012 0.00202 2.12910 D61 -0.01250 -0.00001 0.00198 0.00012 0.00210 -0.01041 D62 1.02215 -0.00001 0.00164 0.00013 0.00177 1.02392 D63 -1.00409 -0.00001 0.00170 0.00014 0.00185 -1.00224 D64 3.13952 -0.00000 0.00179 0.00013 0.00192 3.14144 D65 -2.96586 -0.00000 0.00105 0.00022 0.00128 -2.96458 D66 -0.37855 0.00003 -0.00238 -0.00052 -0.00291 -0.38146 D67 0.21139 -0.00001 0.00086 0.00035 0.00121 0.21260 D68 2.79870 0.00003 -0.00258 -0.00040 -0.00298 2.79572 D69 -0.62234 -0.00001 -0.00082 0.00023 -0.00059 -0.62293 D70 -2.68734 -0.00006 -0.00089 0.00017 -0.00072 -2.68806 D71 1.54003 0.00001 -0.00090 0.00029 -0.00061 1.53942 D72 1.44999 0.00000 -0.00072 0.00027 -0.00046 1.44954 D73 -0.61501 -0.00005 -0.00080 0.00021 -0.00059 -0.61560 D74 -2.67083 0.00002 -0.00080 0.00033 -0.00047 -2.67130 D75 -2.81383 -0.00002 -0.00103 0.00031 -0.00072 -2.81456 D76 1.40435 -0.00008 -0.00111 0.00025 -0.00086 1.40350 D77 -0.65147 -0.00001 -0.00111 0.00038 -0.00074 -0.65221 D78 -1.78741 0.00000 0.00037 -0.00024 0.00013 -1.78728 D79 0.36748 -0.00010 0.00054 -0.00005 0.00049 0.36798 D80 2.46050 0.00009 0.00043 -0.00021 0.00022 2.46072 D81 2.43379 -0.00007 0.00027 -0.00031 -0.00004 2.43375 D82 -1.69451 -0.00017 0.00045 -0.00012 0.00032 -1.69418 D83 0.39852 0.00001 0.00033 -0.00029 0.00005 0.39856 D84 0.36221 -0.00002 0.00049 -0.00033 0.00016 0.36237 D85 2.51710 -0.00013 0.00066 -0.00014 0.00052 2.51763 D86 -1.67306 0.00006 0.00055 -0.00030 0.00025 -1.67281 D87 -0.82624 -0.00003 0.00018 -0.00012 0.00007 -0.82617 D88 1.35825 0.00002 0.00041 -0.00015 0.00027 1.35851 D89 -2.97683 0.00002 0.00005 -0.00005 -0.00000 -2.97683 D90 0.60616 0.00002 0.00087 0.00006 0.00092 0.60709 D91 -1.49208 -0.00000 0.00091 -0.00005 0.00086 -1.49122 D92 2.78989 0.00004 0.00107 0.00002 0.00108 2.79097 D93 2.60911 0.00003 0.00035 0.00002 0.00037 2.60948 D94 0.51087 0.00002 0.00039 -0.00008 0.00031 0.51118 D95 -1.49035 0.00005 0.00055 -0.00001 0.00053 -1.48982 D96 -1.50733 -0.00000 0.00079 0.00002 0.00081 -1.50652 D97 2.67762 -0.00002 0.00083 -0.00008 0.00075 2.67836 D98 0.67639 0.00002 0.00099 -0.00002 0.00097 0.67737 D99 -2.93592 -0.00000 -0.00080 0.00025 -0.00055 -2.93647 D100 -0.80610 -0.00005 -0.00060 0.00036 -0.00024 -0.80634 D101 1.29424 -0.00000 -0.00067 0.00018 -0.00049 1.29375 D102 1.34689 -0.00002 -0.00048 0.00022 -0.00026 1.34663 D103 -2.80647 -0.00006 -0.00028 0.00032 0.00004 -2.80643 D104 -0.70613 -0.00002 -0.00035 0.00014 -0.00020 -0.70634 D105 -0.80074 -0.00001 -0.00057 0.00019 -0.00038 -0.80112 D106 1.32908 -0.00005 -0.00037 0.00029 -0.00008 1.32900 D107 -2.85377 -0.00001 -0.00043 0.00011 -0.00032 -2.85409 D108 2.24030 -0.00008 -0.00168 -0.00025 -0.00193 2.23837 D109 -1.92565 -0.00006 -0.00176 -0.00021 -0.00197 -1.92762 D110 0.09969 -0.00008 -0.00161 -0.00015 -0.00176 0.09793 D111 2.78776 -0.00003 0.00080 0.00004 0.00085 2.78861 D112 0.65450 0.00007 0.00062 0.00002 0.00063 0.65513 D113 -1.43611 -0.00005 0.00099 -0.00016 0.00083 -1.43527 D114 -1.44125 0.00006 0.00084 0.00013 0.00097 -1.44028 D115 2.70867 0.00017 0.00066 0.00010 0.00076 2.70943 D116 0.61806 0.00004 0.00103 -0.00008 0.00096 0.61902 D117 0.70992 0.00001 0.00083 0.00005 0.00089 0.71081 D118 -1.42334 0.00011 0.00065 0.00003 0.00068 -1.42266 D119 2.76924 -0.00001 0.00102 -0.00015 0.00087 2.77011 D120 1.24497 -0.00003 0.00121 -0.00040 0.00080 1.24578 D121 -0.93014 -0.00009 0.00116 -0.00048 0.00068 -0.92946 D122 -2.93513 -0.00004 0.00136 -0.00042 0.00094 -2.93419 D123 1.94850 -0.00004 -0.00017 -0.00028 -0.00046 1.94804 D124 -0.14737 -0.00000 -0.00018 -0.00008 -0.00027 -0.14763 D125 -2.27151 -0.00002 -0.00015 -0.00017 -0.00032 -2.27183 D126 -2.22189 -0.00001 -0.00031 -0.00011 -0.00042 -2.22230 D127 1.96544 0.00002 -0.00032 0.00009 -0.00022 1.96521 D128 -0.15871 -0.00000 -0.00029 0.00001 -0.00028 -0.15899 D129 -0.18287 -0.00004 -0.00028 -0.00020 -0.00048 -0.18335 D130 -2.27873 -0.00000 -0.00029 0.00000 -0.00029 -2.27902 D131 1.88031 -0.00003 -0.00026 -0.00008 -0.00034 1.87996 D132 1.51340 0.00004 -0.00171 -0.00013 -0.00183 1.51157 D133 -0.68301 0.00002 -0.00176 -0.00020 -0.00196 -0.68496 D134 -2.63774 0.00004 -0.00167 -0.00016 -0.00183 -2.63957 D135 0.95632 -0.00003 -0.00042 -0.00019 -0.00061 0.95571 D136 3.07024 -0.00005 0.00004 -0.00019 -0.00014 3.07010 D137 -1.07621 0.00004 -0.00034 -0.00026 -0.00060 -1.07681 D138 -1.18884 0.00002 -0.00038 -0.00040 -0.00078 -1.18962 D139 0.92508 0.00001 0.00007 -0.00039 -0.00032 0.92476 D140 3.06181 0.00010 -0.00031 -0.00046 -0.00077 3.06104 D141 3.02620 -0.00000 -0.00024 -0.00032 -0.00056 3.02564 D142 -1.14307 -0.00002 0.00022 -0.00031 -0.00009 -1.14316 D143 0.99366 0.00007 -0.00016 -0.00039 -0.00054 0.99312 D144 -2.06162 0.00005 0.00058 0.00021 0.00078 -2.06084 D145 -0.01611 0.00003 0.00031 0.00028 0.00059 -0.01552 D146 2.13099 0.00003 0.00035 0.00025 0.00061 2.13160 D147 -2.71670 0.00000 -0.00040 0.00028 -0.00012 -2.71683 D148 1.45387 0.00001 -0.00013 0.00028 0.00014 1.45401 D149 -0.66294 0.00005 -0.00069 0.00019 -0.00050 -0.66345 D150 1.44561 0.00006 -0.00053 0.00024 -0.00029 1.44532 D151 -0.66701 0.00006 -0.00026 0.00023 -0.00003 -0.66704 D152 -2.78382 0.00011 -0.00082 0.00015 -0.00067 -2.78449 D153 -0.58665 0.00006 -0.00029 0.00035 0.00006 -0.58659 D154 -2.69927 0.00006 -0.00002 0.00035 0.00033 -2.69895 D155 1.46711 0.00010 -0.00058 0.00026 -0.00032 1.46679 D156 -1.38926 0.00002 0.00017 -0.00015 0.00001 -1.38925 D157 0.64062 0.00001 0.00017 -0.00014 0.00002 0.64064 D158 2.77396 -0.00005 -0.00014 -0.00024 -0.00038 2.77358 D159 -3.02065 0.00005 0.00203 0.00100 0.00303 -3.01762 D160 0.41450 -0.00003 0.00151 0.00070 0.00221 0.41671 D161 -0.85901 0.00000 0.00221 0.00103 0.00324 -0.85578 D162 2.57614 -0.00008 0.00168 0.00073 0.00241 2.57855 D163 1.17914 0.00005 0.00190 0.00116 0.00306 1.18221 D164 -1.66889 -0.00002 0.00138 0.00086 0.00224 -1.66665 D165 1.68023 -0.00005 -0.00079 -0.00023 -0.00102 1.67921 D166 -0.38213 -0.00004 -0.00086 -0.00013 -0.00099 -0.38312 D167 -2.55058 -0.00012 -0.00077 -0.00032 -0.00108 -2.55167 D168 3.09964 0.00005 0.00181 0.00045 0.00226 3.10189 D169 -0.10048 0.00004 0.00175 0.00046 0.00221 -0.09827 D170 -1.08173 0.00002 0.00206 0.00022 0.00228 -1.07945 D171 2.00134 0.00001 0.00201 0.00023 0.00223 2.00357 D172 1.01878 0.00002 0.00207 0.00024 0.00231 1.02109 D173 -2.18134 0.00000 0.00201 0.00025 0.00227 -2.17907 D174 1.73386 0.00001 0.00035 0.00000 0.00035 1.73421 D175 -0.29895 0.00000 0.00006 0.00007 0.00013 -0.29882 D176 -2.50424 0.00004 0.00004 0.00008 0.00012 -2.50412 D177 2.72879 -0.00026 -0.00149 -0.00045 -0.00194 2.72685 D178 0.67995 -0.00022 -0.00162 -0.00054 -0.00216 0.67780 D179 -1.48002 -0.00037 -0.00134 -0.00037 -0.00172 -1.48174 D180 -2.06019 -0.00008 -0.00319 -0.00100 -0.00419 -2.06438 D181 0.00707 -0.00006 -0.00338 -0.00104 -0.00442 0.00265 D182 2.13156 -0.00012 -0.00293 -0.00089 -0.00383 2.12774 D183 2.74680 0.00001 -0.00020 0.00016 -0.00004 2.74677 D184 0.51308 0.00002 -0.00015 0.00002 -0.00014 0.51295 D185 -1.69443 -0.00001 -0.00029 0.00007 -0.00022 -1.69465 D186 -1.56644 0.00000 0.00485 0.00131 0.00615 -1.56029 D187 0.66037 -0.00001 0.00456 0.00137 0.00593 0.66630 D188 2.87207 0.00002 0.00458 0.00134 0.00592 2.87799 D189 1.26057 -0.00000 -0.00084 0.00135 0.00052 1.26108 D190 -0.98766 -0.00011 -0.00021 0.00121 0.00100 -0.98666 D191 -2.83882 0.00010 -0.00089 0.00119 0.00030 -2.83852 D192 -0.38330 -0.00010 -0.00731 -0.00344 -0.01074 -0.39405 D193 -2.66268 -0.00004 -0.00724 -0.00341 -0.01065 -2.67332 D194 1.76102 -0.00017 -0.00755 -0.00354 -0.01109 1.74993 D195 -3.04088 0.00003 0.00016 0.00022 0.00038 -3.04050 D196 -1.17308 0.00004 0.00027 0.00016 0.00043 -1.17265 D197 1.04033 0.00004 0.00029 0.00024 0.00052 1.04085 D198 1.71626 -0.00004 0.00119 0.00075 0.00194 1.71820 D199 -0.57119 -0.00014 0.00159 0.00061 0.00220 -0.56899 D200 -2.76159 -0.00016 0.00110 0.00071 0.00181 -2.75978 D201 2.75319 -0.00002 0.00375 -0.00002 0.00373 2.75692 D202 0.48752 0.00000 0.00380 -0.00009 0.00370 0.49123 D203 -1.73868 0.00000 0.00384 0.00001 0.00385 -1.73483 D204 -2.64854 -0.00006 -0.00265 -0.00047 -0.00311 -2.65165 D205 -0.44075 -0.00006 -0.00280 -0.00048 -0.00328 -0.44403 D206 1.72734 -0.00014 -0.00264 -0.00043 -0.00307 1.72428 D207 -3.03143 -0.00007 0.00215 0.00033 0.00249 -3.02894 D208 -0.83424 -0.00008 0.00245 0.00050 0.00296 -0.83129 D209 1.45043 -0.00008 0.00283 0.00052 0.00336 1.45379 Item Value Threshold Converged? Maximum Force 0.000370 0.002500 YES RMS Force 0.000060 0.001667 YES Maximum Displacement 0.022621 0.010000 NO RMS Displacement 0.004112 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.110900 -4.335608 -3.996436 2 1 0 -1.780379 -0.657422 1.283342 3 1 0 7.467514 0.524242 3.346290 4 1 0 5.251891 0.865248 2.397081 5 1 0 6.093139 -1.589703 -0.898279 6 1 0 9.157231 -0.224228 1.557443 7 1 0 8.582880 -1.634994 2.421589 8 1 0 -5.735217 1.325135 0.932693 9 1 0 2.859616 0.886113 2.554052 10 1 0 -4.038280 -0.320428 1.365047 11 1 0 3.495118 -1.365262 2.000827 12 1 0 -4.881434 1.883663 -1.680694 13 1 0 1.874631 1.164533 -0.325166 14 1 0 -4.380998 -1.407935 -1.476585 15 1 0 4.119267 -0.712804 -0.710663 16 1 0 -4.299703 3.370981 0.194976 17 1 0 -3.184508 2.161302 0.880311 18 1 0 3.269512 3.310251 1.294092 19 1 0 1.524256 3.017131 1.529453 20 1 0 1.877657 -4.404210 -2.017973 21 1 0 1.837972 -3.286075 -0.686567 22 1 0 10.394320 -2.999731 -0.678431 23 1 0 10.262803 -1.900561 0.635154 24 1 0 -7.253073 0.106821 -0.158017 25 1 0 0.410214 0.703969 1.356932 26 1 0 1.307185 -1.557167 0.746671 27 6 0 -1.734418 -3.856587 -3.095039 28 6 0 -1.629132 -1.356515 0.474544 29 6 0 -0.756967 -2.758766 -0.880496 30 6 0 -2.033407 -2.506884 -1.379348 31 6 0 0.060329 -3.616206 -1.653603 32 6 0 7.204992 0.028256 2.416407 33 6 0 5.978996 0.222026 1.916588 34 6 0 6.443422 -1.151535 0.030159 35 6 0 7.704067 -1.407579 0.446556 36 6 0 8.510581 -2.291361 -0.428895 37 6 0 8.250218 -0.830753 1.742451 38 6 0 -5.441405 0.727967 0.057525 39 6 0 2.335725 0.491244 1.670139 40 6 0 -4.663068 -0.542662 0.493543 41 6 0 3.071973 -0.775449 1.176675 42 6 0 -4.391651 1.457678 -0.800488 43 6 0 2.562240 1.443931 0.485327 44 6 0 -3.800919 -0.853058 -0.734320 45 6 0 4.191195 -0.202865 0.255395 46 6 0 -3.626068 2.544203 -0.045625 47 6 0 2.362851 2.905809 0.837721 48 7 0 -2.585164 -3.022212 -2.480227 49 7 0 -0.476361 -4.171168 -2.760929 50 7 0 -0.532014 -2.035660 0.282026 51 7 0 -2.601627 -1.598665 -0.486638 52 7 0 5.549038 -0.363453 0.717054 53 7 0 1.339016 -3.903370 -1.324498 54 7 0 9.803034 -2.533046 -0.003781 55 8 0 -7.105502 -3.204872 1.884426 56 8 0 -5.920708 -1.416568 3.212574 57 8 0 -1.152631 1.540304 -2.308224 58 8 0 1.256863 5.616288 -1.610447 59 8 0 8.076044 -2.822177 -1.450921 60 8 0 -7.776445 -0.711966 1.495093 61 8 0 -0.724696 1.727248 0.285450 62 8 0 0.115551 5.060396 0.697999 63 8 0 -3.453810 0.446772 -1.247179 64 8 0 3.912848 1.198103 0.100599 65 8 0 -6.546139 0.428159 -0.755914 66 8 0 0.988886 0.265709 2.012555 67 8 0 2.218572 -1.560720 0.368755 68 8 0 -5.457724 -1.698092 0.782379 69 8 0 -2.592860 3.108948 -0.871878 70 8 0 2.112831 3.694354 -0.360240 71 8 0 -0.202092 3.609373 -1.458041 72 15 0 -6.679062 -1.662970 1.818048 73 15 0 -1.145301 2.405108 -0.970775 74 15 0 0.781914 4.549450 -0.515021 75 1 0 -7.853620 -3.392080 1.292286 76 1 0 -6.531454 -1.136953 3.915686 77 1 0 -1.906876 0.910915 -2.267094 78 1 0 0.747280 6.438626 -1.520071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809082 0.0299885 0.0250746 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7624.4558351397 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65160309 A.U. after 9 cycles Convg = 0.6562D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000343260 RMS 0.000056072 Step number 98 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.57D+00 RLast= 2.98D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.76702 0.00170 0.00187 0.00239 0.00293 Eigenvalues --- 0.00368 0.00455 0.00544 0.00709 0.00808 Eigenvalues --- 0.00897 0.01083 0.01127 0.01164 0.01335 Eigenvalues --- 0.01469 0.01708 0.01757 0.01948 0.02046 Eigenvalues --- 0.02070 0.02152 0.02232 0.02249 0.02302 Eigenvalues --- 0.02339 0.02393 0.02474 0.02594 0.02619 Eigenvalues --- 0.02637 0.02678 0.02760 0.02914 0.03041 Eigenvalues --- 0.03090 0.03160 0.03301 0.03639 0.03777 Eigenvalues --- 0.03809 0.03997 0.04062 0.04192 0.04414 Eigenvalues --- 0.04554 0.04855 0.04883 0.04983 0.05032 Eigenvalues --- 0.05097 0.05180 0.05311 0.05334 0.05494 Eigenvalues --- 0.05673 0.05733 0.05755 0.05816 0.05880 Eigenvalues --- 0.06042 0.06093 0.06203 0.06355 0.06513 Eigenvalues --- 0.06752 0.07116 0.07146 0.07265 0.07713 Eigenvalues --- 0.08133 0.08525 0.08699 0.08768 0.09073 Eigenvalues --- 0.10008 0.10493 0.11091 0.11135 0.11790 Eigenvalues --- 0.12006 0.12115 0.12799 0.13463 0.14186 Eigenvalues --- 0.14363 0.14602 0.14794 0.15138 0.15263 Eigenvalues --- 0.15385 0.15592 0.15736 0.15888 0.15936 Eigenvalues --- 0.15973 0.15982 0.16000 0.16006 0.16018 Eigenvalues --- 0.16090 0.16116 0.16185 0.16555 0.16584 Eigenvalues --- 0.16839 0.16999 0.17284 0.17775 0.18652 Eigenvalues --- 0.18879 0.19309 0.19865 0.20063 0.20485 Eigenvalues --- 0.20665 0.21031 0.21315 0.21545 0.21903 Eigenvalues --- 0.22145 0.22221 0.22734 0.23210 0.23426 Eigenvalues --- 0.23492 0.23662 0.24029 0.24670 0.24859 Eigenvalues --- 0.24965 0.25012 0.25146 0.25228 0.25394 Eigenvalues --- 0.25625 0.25891 0.26295 0.26968 0.27024 Eigenvalues --- 0.27641 0.27910 0.28166 0.29107 0.29632 Eigenvalues --- 0.30005 0.33710 0.33904 0.33982 0.34078 Eigenvalues --- 0.34109 0.34188 0.34244 0.34270 0.34315 Eigenvalues --- 0.34323 0.34347 0.34387 0.34457 0.34510 Eigenvalues --- 0.34574 0.34757 0.36599 0.36983 0.37224 Eigenvalues --- 0.38037 0.38636 0.39457 0.39982 0.40068 Eigenvalues --- 0.40754 0.41542 0.42424 0.43133 0.43744 Eigenvalues --- 0.44061 0.44329 0.44787 0.47772 0.48298 Eigenvalues --- 0.48429 0.48572 0.49229 0.50014 0.50639 Eigenvalues --- 0.50879 0.51003 0.51292 0.51769 0.52786 Eigenvalues --- 0.52884 0.53259 0.53412 0.54790 0.55249 Eigenvalues --- 0.55554 0.55880 0.56939 0.57093 0.57926 Eigenvalues --- 0.60625 0.60991 0.61172 0.61386 0.61880 Eigenvalues --- 0.62672 0.65604 0.69201 0.75130 0.76458 Eigenvalues --- 0.76787 0.76911 0.77407 0.80752 0.86731 Eigenvalues --- 0.93082 0.94083 0.94153 0.95115 0.98620 Eigenvalues --- 0.99455 0.99950 1.00152 1.00833 1.00986 Eigenvalues --- 1.57852 5.47894 19.383321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.767024 Eigenvector: 1 R1 0.01162 R2 0.00206 R3 0.01650 R4 0.01902 R5 0.00633 R6 0.00198 R7 -0.00465 R8 -0.00846 R9 0.02171 R10 0.00278 R11 -0.00641 R12 0.00747 R13 -0.00240 R14 -0.00042 R15 0.00054 R16 0.00281 R17 -0.00645 R18 0.00246 R19 0.00107 R20 0.00358 R21 0.01689 R22 0.02397 R23 0.02812 R24 -0.00445 R25 0.02210 R26 0.02289 R27 -0.00296 R28 -0.00819 R29 0.00068 R30 -0.00762 R31 -0.00429 R32 0.02524 R33 0.02109 R34 -0.00636 R35 0.02749 R36 0.00251 R37 -0.02921 R38 -0.00927 R39 -0.00501 R40 0.00749 R41 0.01097 R42 0.00819 R43 0.00264 R44 -0.00898 R45 0.02808 R46 -0.00606 R47 -0.01996 R48 0.01085 R49 0.00666 R50 0.03286 R51 -0.00846 R52 0.06967 R53 -0.01792 R54 0.00238 R55 -0.01078 R56 -0.04133 R57 0.01199 R58 0.01082 R59 0.03743 R60 0.01848 R61 0.00241 R62 0.02108 R63 -0.00238 R64 0.01529 R65 0.04338 R66 -0.03256 R67 0.03057 R68 0.01544 R69 0.02198 R70 0.02051 R71 -0.00891 R72 -0.01650 R73 0.01649 R74 0.01651 R75 0.00699 R76 0.00231 R77 0.00609 R78 -0.04891 R79 -0.00619 R80 0.00164 R81 -0.09808 R82 -0.04776 A1 0.00108 A2 0.00117 A3 -0.00150 A4 0.00863 A5 -0.01468 A6 0.00716 A7 -0.01590 A8 -0.01100 A9 0.02931 A10 0.01427 A11 0.00822 A12 -0.02254 A13 -0.00001 A14 0.02690 A15 -0.02702 A16 -0.00226 A17 -0.00349 A18 0.00584 A19 -0.01342 A20 -0.00255 A21 0.01638 A22 -0.02181 A23 0.02317 A24 -0.00126 A25 0.00143 A26 0.01499 A27 -0.01631 A28 -0.02110 A29 0.01216 A30 0.00911 A31 -0.00606 A32 0.00696 A33 0.00805 A34 0.00081 A35 0.00466 A36 -0.01370 A37 0.00590 A38 0.01343 A39 -0.00607 A40 0.00507 A41 -0.02130 A42 0.00432 A43 -0.01648 A44 -0.02058 A45 0.04993 A46 0.00982 A47 -0.00144 A48 -0.02645 A49 -0.01447 A50 -0.02050 A51 -0.00454 A52 0.01990 A53 0.02714 A54 -0.00847 A55 -0.00122 A56 0.00932 A57 0.00185 A58 0.02725 A59 -0.03003 A60 -0.00606 A61 -0.01027 A62 -0.02847 A63 0.01925 A64 0.00403 A65 -0.00224 A66 0.02005 A67 0.01521 A68 0.02057 A69 -0.00094 A70 0.01091 A71 -0.00592 A72 -0.04067 A73 0.02348 A74 -0.01182 A75 -0.02846 A76 -0.07065 A77 -0.00416 A78 0.09351 A79 0.02764 A80 0.01781 A81 -0.01703 A82 -0.00140 A83 -0.02547 A84 -0.00279 A85 0.00712 A86 -0.02153 A87 -0.05787 A88 0.00797 A89 0.01646 A90 0.04399 A91 -0.00631 A92 -0.02641 A93 0.06477 A94 0.08378 A95 -0.01979 A96 -0.09719 A97 0.00019 A98 0.00464 A99 0.00352 A100 -0.00872 A101 0.02699 A102 -0.01599 A103 -0.02199 A104 -0.03614 A105 0.06031 A106 0.01532 A107 -0.00318 A108 0.03477 A109 0.01143 A110 0.01139 A111 -0.00304 A112 -0.01238 A113 0.00374 A114 0.02253 A115 0.01682 A116 -0.00300 A117 0.03021 A118 -0.01137 A119 0.04437 A120 -0.08782 A121 0.03462 A122 0.07817 A123 -0.03723 A124 -0.09253 A125 -0.02677 A126 -0.00666 A127 0.02556 A128 0.03234 A129 -0.02313 A130 -0.00536 A131 0.03347 A132 -0.06484 A133 0.02457 A134 0.02977 A135 -0.08173 A136 0.05985 A137 0.00226 A138 0.05119 A139 0.06855 A140 0.00516 A141 0.02442 A142 -0.15538 D1 -0.02525 D2 0.03869 D3 0.03070 D4 -0.03304 D5 -0.01792 D6 0.04905 D7 0.03828 D8 0.03222 D9 -0.02730 D10 -0.03336 D11 -0.01465 D12 -0.00586 D13 0.02798 D14 0.03677 D15 0.02200 D16 0.04280 D17 -0.03040 D18 -0.00960 D19 -0.05269 D20 -0.00270 D21 -0.01344 D22 -0.02402 D23 -0.00697 D24 0.00664 D25 0.00171 D26 0.01532 D27 -0.00109 D28 -0.02088 D29 -0.07278 D30 0.02667 D31 -0.05183 D32 0.04763 D33 -0.00129 D34 0.01709 D35 -0.00858 D36 0.00980 D37 -0.02315 D38 -0.02602 D39 -0.02891 D40 -0.01585 D41 -0.01872 D42 -0.02161 D43 0.02171 D44 0.06710 D45 0.00479 D46 0.05018 D47 -0.01683 D48 -0.02891 D49 0.00173 D50 -0.01035 D51 0.01353 D52 -0.02856 D53 -0.00445 D54 -0.04654 D55 -0.02298 D56 -0.01735 D57 -0.01063 D58 -0.00500 D59 0.01677 D60 0.01643 D61 0.02167 D62 0.00381 D63 0.00348 D64 0.00871 D65 -0.02189 D66 0.01861 D67 -0.02742 D68 0.01307 D69 -0.02015 D70 -0.00051 D71 -0.01750 D72 0.00079 D73 0.02044 D74 0.00344 D75 -0.00047 D76 0.01917 D77 0.00217 D78 0.00041 D79 -0.04159 D80 -0.01579 D81 -0.01530 D82 -0.05730 D83 -0.03150 D84 0.00455 D85 -0.03745 D86 -0.01165 D87 0.04185 D88 0.02846 D89 0.02594 D90 -0.00165 D91 -0.02906 D92 -0.02330 D93 -0.02626 D94 -0.05367 D95 -0.04791 D96 -0.05267 D97 -0.08008 D98 -0.07432 D99 0.03791 D100 0.08253 D101 0.03507 D102 0.05945 D103 0.10408 D104 0.05662 D105 0.06874 D106 0.11336 D107 0.06590 D108 0.18144 D109 0.19530 D110 0.18815 D111 0.02988 D112 0.07943 D113 0.00550 D114 0.01459 D115 0.06415 D116 -0.00978 D117 0.05269 D118 0.10225 D119 0.02832 D120 0.01064 D121 0.01351 D122 -0.02160 D123 0.05309 D124 0.00994 D125 0.03400 D126 0.07271 D127 0.02956 D128 0.05362 D129 0.04904 D130 0.00589 D131 0.02996 D132 -0.06616 D133 -0.04338 D134 -0.05747 D135 -0.08486 D136 -0.08532 D137 -0.02712 D138 -0.05260 D139 -0.05306 D140 0.00514 D141 -0.06608 D142 -0.06655 D143 -0.00835 D144 0.02723 D145 0.02372 D146 0.03872 D147 -0.08373 D148 -0.11313 D149 -0.07980 D150 -0.12572 D151 -0.15512 D152 -0.12179 D153 -0.09780 D154 -0.12721 D155 -0.09387 D156 -0.02263 D157 -0.00857 D158 -0.02072 D159 0.08863 D160 0.07885 D161 0.06054 D162 0.05077 D163 0.07769 D164 0.06792 D165 0.00745 D166 -0.00415 D167 0.03215 D168 -0.07889 D169 -0.03484 D170 -0.03063 D171 0.01341 D172 -0.06720 D173 -0.02316 D174 -0.01779 D175 -0.02751 D176 -0.00767 D177 0.03080 D178 0.04573 D179 -0.00564 D180 0.04782 D181 0.06638 D182 0.09487 D183 -0.00210 D184 -0.01837 D185 -0.02658 D186 0.10526 D187 0.09715 D188 0.09283 D189 0.00740 D190 -0.00166 D191 -0.05840 D192 0.05810 D193 0.00636 D194 0.14023 D195 -0.13404 D196 -0.16183 D197 -0.14158 D198 -0.01273 D199 -0.02622 D200 0.01587 D201 -0.12207 D202 -0.17325 D203 -0.07142 D204 -0.18189 D205 -0.16790 D206 -0.13541 D207 0.10897 D208 0.16924 D209 0.07011 Cosine: 0.476 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.97599 -2.02702 -1.28893 1.29769 0.83053 DIIS coeff's: -0.85157 -0.08987 0.24813 0.02167 -0.11627 DIIS coeff's: -0.00036 Cosine: 0.666 > 0.500 Length: 2.117 GDIIS step was calculated using 11 of the last 98 vectors. Iteration 1 RMS(Cart)= 0.00702078 RMS(Int)= 0.00002513 Iteration 2 RMS(Cart)= 0.00006730 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05600 -0.00001 -0.00002 -0.00001 -0.00003 2.05597 R2 2.04034 0.00001 -0.00001 -0.00000 -0.00001 2.04033 R3 2.05242 -0.00000 -0.00003 0.00001 -0.00002 2.05240 R4 2.04692 -0.00001 -0.00001 -0.00003 -0.00003 2.04689 R5 2.04988 0.00000 -0.00004 0.00001 -0.00003 2.04985 R6 2.09135 -0.00001 -0.00000 0.00002 0.00001 2.09136 R7 2.08615 0.00001 -0.00011 0.00003 -0.00007 2.08608 R8 2.07771 0.00000 -0.00009 0.00003 -0.00006 2.07765 R9 2.08015 0.00000 0.00006 -0.00000 0.00006 2.08021 R10 2.06946 0.00000 -0.00008 0.00002 -0.00006 2.06940 R11 2.07540 0.00000 0.00000 0.00002 0.00002 2.07542 R12 2.06673 -0.00001 -0.00006 0.00001 -0.00005 2.06668 R13 2.07678 0.00001 0.00000 0.00001 0.00001 2.07679 R14 2.06606 -0.00000 -0.00001 -0.00001 -0.00001 2.06605 R15 2.06878 0.00001 -0.00000 -0.00002 -0.00003 2.06875 R16 2.06598 -0.00001 -0.00011 0.00004 -0.00007 2.06591 R17 2.06918 0.00000 -0.00005 -0.00002 -0.00007 2.06912 R18 2.06481 0.00001 0.00001 -0.00000 0.00001 2.06482 R19 2.06502 0.00001 0.00006 0.00001 0.00007 2.06509 R20 1.91029 0.00000 -0.00005 0.00002 -0.00003 1.91026 R21 1.92434 -0.00002 -0.00017 0.00002 -0.00015 1.92418 R22 1.91093 -0.00004 -0.00003 0.00006 0.00004 1.91097 R23 1.90821 -0.00006 -0.00004 0.00009 0.00005 1.90826 R24 1.85202 -0.00001 -0.00002 0.00001 -0.00001 1.85201 R25 1.84843 -0.00001 0.00009 -0.00004 0.00005 1.84849 R26 1.86448 -0.00009 -0.00001 -0.00006 -0.00007 1.86441 R27 2.53389 -0.00002 -0.00002 -0.00001 -0.00002 2.53386 R28 2.53061 -0.00002 0.00005 0.00000 0.00005 2.53066 R29 2.46533 0.00003 0.00008 -0.00005 0.00002 2.46535 R30 2.62410 0.00007 -0.00003 0.00002 -0.00001 2.62410 R31 2.63317 -0.00003 -0.00005 0.00003 -0.00002 2.63315 R32 2.67306 0.00002 -0.00004 -0.00004 -0.00007 2.67298 R33 2.62185 0.00001 -0.00001 -0.00004 -0.00005 2.62180 R34 2.52258 0.00001 0.00002 0.00002 0.00004 2.52262 R35 2.63525 -0.00002 -0.00003 -0.00003 -0.00007 2.63518 R36 2.55091 -0.00000 -0.00007 -0.00001 -0.00008 2.55083 R37 2.55345 0.00004 0.00008 0.00006 0.00014 2.55359 R38 2.52859 -0.00001 -0.00001 -0.00000 -0.00001 2.52858 R39 2.85631 -0.00002 -0.00012 0.00001 -0.00011 2.85620 R40 2.65002 0.00005 0.00010 -0.00001 0.00009 2.65011 R41 2.55510 -0.00000 0.00011 -0.00006 0.00005 2.55515 R42 2.59988 -0.00003 -0.00007 0.00001 -0.00006 2.59982 R43 2.80161 0.00003 -0.00034 0.00004 -0.00030 2.80131 R44 2.87235 0.00001 0.00009 -0.00001 0.00008 2.87244 R45 2.61136 -0.00014 0.00067 -0.00005 0.00061 2.61197 R46 2.32607 0.00001 -0.00013 0.00006 -0.00007 2.32600 R47 2.93390 -0.00003 -0.00025 0.00006 -0.00019 2.93371 R48 2.90959 0.00000 0.00022 -0.00006 0.00016 2.90976 R49 2.65371 0.00004 0.00016 -0.00001 0.00015 2.65386 R50 2.92150 -0.00011 -0.00017 -0.00003 -0.00021 2.92129 R51 2.90471 -0.00006 0.00020 -0.00001 0.00019 2.90490 R52 2.66048 -0.00002 -0.00019 0.00006 -0.00013 2.66036 R53 2.89523 0.00004 -0.00003 -0.00001 -0.00005 2.89518 R54 2.70563 -0.00002 0.00038 -0.00003 0.00035 2.70598 R55 2.94535 0.00003 -0.00012 0.00003 -0.00010 2.94525 R56 2.67092 0.00002 -0.00009 0.00012 0.00004 2.67096 R57 2.88855 0.00004 0.00000 0.00005 0.00005 2.88859 R58 2.73913 0.00005 -0.00007 0.00003 -0.00005 2.73909 R59 2.86655 -0.00007 0.00001 0.00011 0.00012 2.86667 R60 2.69416 -0.00001 -0.00003 0.00004 0.00001 2.69417 R61 2.70935 -0.00003 0.00015 -0.00012 0.00002 2.70938 R62 2.72086 0.00006 -0.00029 0.00008 -0.00021 2.72065 R63 2.72714 -0.00001 0.00015 0.00004 0.00019 2.72733 R64 2.71500 -0.00006 -0.00020 -0.00002 -0.00022 2.71478 R65 2.71828 0.00004 0.00053 -0.00006 0.00047 2.71875 R66 2.75111 -0.00011 -0.00048 -0.00008 -0.00056 2.75054 R67 3.02576 -0.00002 -0.00004 0.00002 -0.00002 3.02573 R68 1.83737 -0.00002 -0.00007 0.00003 -0.00005 1.83732 R69 3.03565 0.00002 0.00001 -0.00000 0.00001 3.03566 R70 1.83757 -0.00001 -0.00002 -0.00000 -0.00002 1.83755 R71 3.00978 0.00003 0.00006 0.00001 0.00006 3.00984 R72 1.85800 0.00005 0.00008 -0.00004 0.00003 1.85804 R73 3.02573 0.00003 -0.00002 0.00001 -0.00001 3.02572 R74 1.83613 0.00001 0.00001 0.00000 0.00001 1.83615 R75 2.81116 -0.00004 -0.00006 0.00001 -0.00005 2.81111 R76 2.81214 -0.00004 0.00001 -0.00003 -0.00002 2.81212 R77 2.78792 0.00002 -0.00004 0.00003 -0.00001 2.78791 R78 3.02682 -0.00004 -0.00046 0.00005 -0.00041 3.02640 R79 3.04744 -0.00008 0.00006 -0.00008 -0.00002 3.04742 R80 3.00371 0.00003 -0.00032 -0.00006 -0.00038 3.00333 R81 3.03378 0.00031 0.00028 0.00030 0.00058 3.03436 R82 3.12879 -0.00012 0.00045 -0.00003 0.00042 3.12922 A1 2.02006 0.00001 0.00002 0.00002 0.00004 2.02010 A2 2.01348 0.00001 0.00001 0.00000 0.00001 2.01349 A3 2.24956 -0.00001 -0.00003 -0.00002 -0.00005 2.24951 A4 2.17173 -0.00001 -0.00020 -0.00007 -0.00027 2.17146 A5 2.13331 0.00002 0.00027 -0.00001 0.00026 2.13357 A6 1.97799 -0.00001 -0.00007 0.00008 0.00001 1.97800 A7 2.02995 -0.00002 -0.00001 -0.00002 -0.00003 2.02992 A8 1.93295 -0.00001 -0.00005 0.00009 0.00004 1.93299 A9 2.31883 0.00003 0.00010 -0.00008 0.00002 2.31886 A10 2.21943 0.00001 -0.00001 0.00000 -0.00001 2.21942 A11 1.83569 0.00005 0.00005 -0.00006 -0.00000 1.83569 A12 2.22804 -0.00005 -0.00004 0.00005 0.00001 2.22806 A13 2.05763 0.00001 0.00006 0.00002 0.00008 2.05771 A14 2.14418 0.00004 -0.00003 -0.00006 -0.00009 2.14409 A15 2.08135 -0.00005 -0.00003 0.00004 0.00001 2.08136 A16 2.06593 -0.00001 -0.00017 0.00005 -0.00012 2.06581 A17 2.06479 0.00001 0.00005 0.00001 0.00006 2.06484 A18 2.15237 0.00000 0.00013 -0.00006 0.00007 2.15244 A19 2.13570 0.00001 0.00008 -0.00009 -0.00001 2.13570 A20 2.00596 0.00000 0.00002 0.00003 0.00005 2.00601 A21 2.14121 -0.00002 -0.00008 0.00005 -0.00003 2.14118 A22 2.08078 0.00000 0.00021 -0.00014 0.00008 2.08086 A23 2.03620 -0.00001 -0.00023 0.00012 -0.00010 2.03610 A24 2.16618 0.00000 0.00001 0.00001 0.00002 2.16621 A25 2.02444 -0.00000 0.00006 0.00005 0.00010 2.02454 A26 2.12434 -0.00001 -0.00002 -0.00000 -0.00003 2.12432 A27 2.13436 0.00001 -0.00004 -0.00004 -0.00008 2.13429 A28 2.01684 0.00002 0.00000 -0.00003 -0.00003 2.01682 A29 2.15955 -0.00002 0.00019 -0.00003 0.00017 2.15972 A30 2.10620 -0.00000 -0.00020 0.00005 -0.00015 2.10605 A31 1.82879 0.00001 0.00005 -0.00001 0.00004 1.82883 A32 1.90691 0.00000 0.00018 -0.00006 0.00012 1.90703 A33 1.93900 -0.00001 0.00003 0.00000 0.00003 1.93903 A34 1.92634 -0.00001 -0.00001 -0.00004 -0.00005 1.92629 A35 1.93510 0.00001 -0.00022 0.00008 -0.00014 1.93497 A36 1.92554 0.00001 -0.00003 0.00003 -0.00000 1.92554 A37 1.93364 0.00005 0.00052 -0.00009 0.00043 1.93407 A38 1.94804 -0.00003 0.00012 -0.00005 0.00007 1.94811 A39 1.94637 0.00001 -0.00005 -0.00000 -0.00005 1.94633 A40 1.77478 0.00003 -0.00017 -0.00006 -0.00023 1.77455 A41 1.96312 -0.00005 -0.00025 0.00014 -0.00012 1.96300 A42 1.89099 -0.00001 -0.00019 0.00006 -0.00013 1.89085 A43 1.90030 0.00002 0.00009 0.00003 0.00012 1.90041 A44 1.90338 0.00001 -0.00057 0.00015 -0.00042 1.90297 A45 1.89385 0.00001 0.00032 0.00000 0.00033 1.89418 A46 1.76360 0.00001 0.00002 -0.00003 -0.00001 1.76359 A47 1.98446 -0.00002 -0.00023 -0.00015 -0.00038 1.98408 A48 2.01278 -0.00001 0.00031 0.00001 0.00032 2.01311 A49 1.92137 0.00006 0.00031 -0.00010 0.00021 1.92158 A50 1.93676 0.00002 0.00025 -0.00003 0.00021 1.93698 A51 1.89640 -0.00001 -0.00018 -0.00002 -0.00019 1.89620 A52 1.79553 -0.00000 -0.00035 0.00016 -0.00019 1.79534 A53 2.02514 -0.00002 0.00012 -0.00003 0.00010 2.02523 A54 1.88652 -0.00004 -0.00014 0.00002 -0.00012 1.88640 A55 1.96490 0.00001 0.00015 0.00004 0.00019 1.96509 A56 1.94356 0.00001 0.00020 -0.00012 0.00008 1.94364 A57 1.94251 0.00001 0.00010 -0.00004 0.00006 1.94257 A58 1.80251 -0.00000 -0.00010 0.00006 -0.00005 1.80246 A59 1.92850 -0.00002 -0.00003 0.00001 -0.00001 1.92849 A60 1.87529 -0.00000 -0.00036 0.00006 -0.00030 1.87499 A61 1.90473 0.00005 0.00003 -0.00004 -0.00002 1.90472 A62 1.92292 -0.00005 0.00039 0.00003 0.00041 1.92333 A63 1.88955 -0.00007 -0.00006 -0.00002 -0.00008 1.88947 A64 1.98577 -0.00010 0.00003 0.00006 0.00009 1.98586 A65 1.85702 -0.00003 -0.00021 0.00005 -0.00015 1.85687 A66 1.90061 0.00020 -0.00021 -0.00008 -0.00029 1.90032 A67 1.89514 0.00001 0.00004 0.00008 0.00012 1.89526 A68 1.91144 0.00002 0.00045 0.00006 0.00051 1.91195 A69 1.92823 -0.00001 0.00024 -0.00026 -0.00002 1.92821 A70 1.98108 -0.00009 -0.00031 -0.00007 -0.00039 1.98069 A71 1.81392 0.00001 -0.00024 0.00014 -0.00010 1.81382 A72 1.93198 0.00006 -0.00019 0.00004 -0.00015 1.93183 A73 1.92661 -0.00001 -0.00007 0.00006 -0.00001 1.92660 A74 1.87252 -0.00010 0.00007 0.00002 0.00009 1.87261 A75 1.92224 0.00001 -0.00015 0.00009 -0.00006 1.92218 A76 2.02375 0.00007 0.00020 -0.00015 0.00005 2.02380 A77 1.81134 -0.00004 -0.00010 0.00001 -0.00009 1.81125 A78 1.90642 0.00006 0.00003 -0.00002 0.00001 1.90643 A79 1.87895 -0.00001 -0.00007 0.00000 -0.00007 1.87888 A80 1.86741 0.00001 -0.00024 -0.00000 -0.00024 1.86716 A81 1.92454 0.00001 0.00035 -0.00009 0.00026 1.92479 A82 2.03273 -0.00004 -0.00012 0.00005 -0.00007 2.03265 A83 1.85750 -0.00001 0.00003 -0.00002 0.00001 1.85751 A84 1.90209 0.00004 0.00010 0.00005 0.00015 1.90223 A85 1.90374 0.00001 0.00021 -0.00006 0.00014 1.90389 A86 1.91519 -0.00012 0.00081 0.00005 0.00086 1.91605 A87 1.84635 -0.00004 -0.00009 0.00010 0.00002 1.84637 A88 1.95090 0.00007 -0.00024 0.00010 -0.00014 1.95076 A89 1.91067 -0.00008 -0.00005 -0.00012 -0.00017 1.91051 A90 1.93388 0.00014 -0.00062 -0.00007 -0.00070 1.93319 A91 1.91206 -0.00000 -0.00017 0.00005 -0.00013 1.91194 A92 1.92269 0.00002 -0.00038 -0.00012 -0.00050 1.92219 A93 1.86054 -0.00000 -0.00040 -0.00001 -0.00041 1.86014 A94 1.92421 -0.00004 0.00033 -0.00001 0.00032 1.92453 A95 1.91125 -0.00002 0.00016 -0.00004 0.00012 1.91137 A96 1.93201 0.00005 0.00043 0.00014 0.00057 1.93258 A97 1.93490 0.00001 0.00003 0.00000 0.00003 1.93492 A98 2.07327 0.00000 -0.00003 0.00002 -0.00001 2.07326 A99 1.83239 0.00000 0.00005 -0.00010 -0.00004 1.83234 A100 1.84556 -0.00003 0.00003 -0.00002 0.00000 1.84556 A101 2.23281 0.00025 0.00078 0.00006 0.00084 2.23365 A102 2.17602 -0.00021 -0.00036 0.00007 -0.00029 2.17573 A103 2.05658 0.00001 0.00003 -0.00003 0.00000 2.05659 A104 2.11257 -0.00000 0.00015 -0.00007 0.00009 2.11266 A105 2.11260 -0.00001 -0.00021 0.00011 -0.00010 2.11251 A106 2.05897 -0.00000 -0.00009 -0.00015 -0.00024 2.05873 A107 2.02912 -0.00001 0.00006 -0.00006 0.00000 2.02912 A108 2.07994 -0.00002 -0.00033 -0.00011 -0.00044 2.07950 A109 2.03195 -0.00000 -0.00053 -0.00010 -0.00071 2.03123 A110 2.00684 -0.00000 -0.00103 0.00012 -0.00099 2.00586 A111 2.10710 0.00003 -0.00072 -0.00011 -0.00090 2.10620 A112 1.94453 0.00001 -0.00007 0.00003 -0.00004 1.94449 A113 1.95552 0.00000 0.00039 0.00011 0.00051 1.95603 A114 1.89229 -0.00001 -0.00007 -0.00002 -0.00010 1.89219 A115 1.92272 0.00002 0.00078 0.00012 0.00090 1.92362 A116 1.94321 0.00001 -0.00008 0.00005 -0.00003 1.94318 A117 1.89927 -0.00002 0.00020 0.00010 0.00029 1.89956 A118 1.85884 0.00002 -0.00009 -0.00001 -0.00010 1.85874 A119 1.90833 -0.00003 -0.00008 0.00012 0.00005 1.90837 A120 1.91431 -0.00008 -0.00032 0.00005 -0.00027 1.91403 A121 2.13644 0.00004 -0.00017 0.00012 -0.00005 2.13639 A122 2.10438 0.00008 -0.00045 -0.00024 -0.00069 2.10369 A123 2.11218 -0.00012 0.00134 0.00006 0.00140 2.11358 A124 2.21707 0.00012 -0.00135 -0.00049 -0.00184 2.21523 A125 1.81054 0.00001 0.00004 -0.00002 0.00002 1.81056 A126 2.01325 -0.00000 -0.00031 -0.00003 -0.00035 2.01290 A127 1.78111 -0.00002 0.00036 0.00003 0.00040 1.78151 A128 2.02490 -0.00001 0.00032 0.00008 0.00040 2.02530 A129 1.77696 -0.00001 -0.00036 -0.00006 -0.00042 1.77654 A130 2.02210 0.00003 -0.00004 -0.00001 -0.00005 2.02205 A131 2.05200 -0.00001 0.00007 0.00006 0.00013 2.05213 A132 1.85913 0.00013 -0.00010 -0.00009 -0.00019 1.85894 A133 1.72656 -0.00006 -0.00039 -0.00008 -0.00048 1.72609 A134 1.98313 0.00000 -0.00008 0.00005 -0.00003 1.98310 A135 2.01735 0.00011 -0.00009 0.00001 -0.00008 2.01726 A136 1.79117 -0.00020 0.00064 0.00002 0.00067 1.79184 A137 2.05527 0.00002 0.00072 0.00018 0.00090 2.05617 A138 1.74842 -0.00002 -0.00140 -0.00040 -0.00180 1.74662 A139 1.73649 -0.00005 0.00052 0.00012 0.00065 1.73714 A140 2.07653 -0.00006 0.00032 0.00008 0.00039 2.07693 A141 1.97850 -0.00004 -0.00099 -0.00008 -0.00107 1.97743 A142 1.82105 0.00017 0.00090 0.00008 0.00098 1.82203 D1 3.12481 0.00002 0.00001 -0.00000 0.00001 3.12482 D2 -0.03176 0.00000 -0.00014 0.00001 -0.00014 -0.03190 D3 -3.14104 -0.00001 -0.00026 0.00015 -0.00011 -3.14115 D4 0.01548 0.00001 -0.00011 0.00015 0.00004 0.01552 D5 -3.10411 -0.00000 -0.00022 -0.00016 -0.00038 -3.10450 D6 0.01901 -0.00000 -0.00017 0.00005 -0.00012 0.01889 D7 3.10413 -0.00001 0.00056 0.00010 0.00066 3.10479 D8 0.21167 -0.00002 -0.00120 -0.00038 -0.00158 0.21009 D9 -0.01945 -0.00001 0.00052 -0.00011 0.00040 -0.01904 D10 -2.91191 -0.00002 -0.00125 -0.00058 -0.00184 -2.91374 D11 0.04462 -0.00000 -0.00037 0.00007 -0.00030 0.04432 D12 -3.09129 -0.00004 -0.00009 -0.00005 -0.00014 -3.09143 D13 3.13586 0.00001 0.00029 0.00002 0.00031 3.13617 D14 -0.00005 -0.00002 0.00056 -0.00010 0.00047 0.00041 D15 -0.05886 0.00001 0.00006 0.00009 0.00016 -0.05870 D16 3.09020 0.00002 -0.00014 0.00034 0.00020 3.09040 D17 -3.13619 -0.00000 -0.00077 0.00015 -0.00062 -3.13681 D18 0.01287 0.00001 -0.00096 0.00039 -0.00057 0.01229 D19 -0.01139 0.00002 -0.00026 0.00003 -0.00023 -0.01162 D20 3.06860 0.00003 0.00054 -0.00002 0.00052 3.06912 D21 -0.00089 -0.00000 0.00039 -0.00011 0.00027 -0.00062 D22 3.13377 0.00003 0.00005 0.00003 0.00008 3.13386 D23 0.01082 0.00002 -0.00063 0.00012 -0.00050 0.01032 D24 2.91367 0.00011 0.00128 0.00057 0.00184 2.91552 D25 -3.12505 -0.00001 -0.00035 0.00000 -0.00035 -3.12540 D26 -0.22220 0.00008 0.00155 0.00045 0.00200 -0.22020 D27 0.03323 -0.00001 0.00014 -0.00019 -0.00005 0.03318 D28 -3.11555 -0.00002 0.00033 -0.00042 -0.00009 -3.11564 D29 -2.97643 0.00004 0.00135 0.00021 0.00156 -2.97487 D30 -0.34151 -0.00002 0.00058 -0.00045 0.00013 -0.34138 D31 0.17273 0.00005 0.00115 0.00046 0.00161 0.17433 D32 2.80765 -0.00001 0.00038 -0.00021 0.00017 2.80782 D33 0.01796 0.00000 -0.00026 0.00013 -0.00013 0.01783 D34 3.13117 -0.00001 0.00049 -0.00002 0.00047 3.13164 D35 -3.10817 0.00000 -0.00065 0.00018 -0.00046 -3.10864 D36 0.00504 -0.00001 0.00010 0.00003 0.00014 0.00517 D37 -0.98196 0.00001 -0.00201 0.00019 -0.00182 -0.98378 D38 1.02010 0.00001 -0.00185 0.00012 -0.00173 1.01837 D39 -3.11845 0.00002 -0.00215 0.00021 -0.00194 -3.12039 D40 2.14418 0.00001 -0.00163 0.00015 -0.00149 2.14270 D41 -2.13694 0.00001 -0.00147 0.00007 -0.00139 -2.13833 D42 0.00769 0.00002 -0.00177 0.00016 -0.00160 0.00609 D43 3.09940 -0.00002 0.00241 -0.00045 0.00196 3.10136 D44 -0.09894 -0.00002 0.00195 -0.00012 0.00183 -0.09711 D45 -0.01576 -0.00001 0.00172 -0.00031 0.00141 -0.01435 D46 3.06909 -0.00001 0.00125 0.00002 0.00127 3.07036 D47 -0.00266 -0.00000 -0.00014 0.00006 -0.00008 -0.00274 D48 -3.13461 0.00001 0.00002 -0.00002 -0.00000 -3.13461 D49 3.13251 -0.00001 -0.00035 -0.00010 -0.00045 3.13206 D50 0.00056 0.00000 -0.00019 -0.00018 -0.00037 0.00019 D51 -3.13494 0.00001 -0.00187 0.00023 -0.00164 -3.13658 D52 0.06341 0.00001 -0.00142 -0.00010 -0.00151 0.06189 D53 0.01294 0.00001 -0.00167 0.00038 -0.00129 0.01165 D54 -3.07191 0.00001 -0.00122 0.00006 -0.00116 -3.07307 D55 3.12753 0.00004 -0.00142 0.00058 -0.00084 3.12668 D56 -0.05087 0.00004 -0.00163 0.00059 -0.00103 -0.05190 D57 -0.02377 0.00003 -0.00158 0.00066 -0.00092 -0.02469 D58 3.08102 0.00003 -0.00179 0.00067 -0.00111 3.07991 D59 -2.12793 -0.00002 0.00157 -0.00004 0.00153 -2.12639 D60 2.12910 -0.00002 0.00162 -0.00008 0.00155 2.13064 D61 -0.01041 -0.00002 0.00180 -0.00010 0.00170 -0.00870 D62 1.02392 -0.00001 0.00174 -0.00012 0.00162 1.02554 D63 -1.00224 -0.00001 0.00179 -0.00016 0.00163 -1.00061 D64 3.14144 -0.00001 0.00197 -0.00018 0.00179 -3.13996 D65 -2.96458 -0.00001 0.00165 -0.00001 0.00163 -2.96295 D66 -0.38146 0.00004 -0.00321 -0.00019 -0.00339 -0.38484 D67 0.21260 -0.00001 0.00185 -0.00002 0.00180 0.21440 D68 2.79572 0.00004 -0.00302 -0.00021 -0.00321 2.79251 D69 -0.62293 -0.00001 -0.00107 0.00024 -0.00083 -0.62376 D70 -2.68806 -0.00005 -0.00131 0.00024 -0.00107 -2.68913 D71 1.53942 0.00001 -0.00096 0.00012 -0.00085 1.53857 D72 1.44954 -0.00000 -0.00080 0.00011 -0.00069 1.44885 D73 -0.61560 -0.00005 -0.00104 0.00011 -0.00092 -0.61652 D74 -2.67130 0.00001 -0.00069 -0.00001 -0.00070 -2.67200 D75 -2.81456 -0.00002 -0.00122 0.00021 -0.00102 -2.81557 D76 1.40350 -0.00006 -0.00146 0.00020 -0.00126 1.40224 D77 -0.65221 -0.00001 -0.00111 0.00008 -0.00103 -0.65324 D78 -1.78728 0.00000 0.00104 0.00002 0.00106 -1.78622 D79 0.36798 -0.00009 0.00158 0.00006 0.00165 0.36962 D80 2.46072 0.00008 0.00120 0.00004 0.00124 2.46196 D81 2.43375 -0.00006 0.00048 0.00018 0.00065 2.43440 D82 -1.69418 -0.00015 0.00102 0.00022 0.00124 -1.69294 D83 0.39856 0.00002 0.00064 0.00019 0.00083 0.39940 D84 0.36237 -0.00002 0.00093 0.00003 0.00096 0.36333 D85 2.51763 -0.00011 0.00147 0.00007 0.00154 2.51917 D86 -1.67281 0.00006 0.00109 0.00004 0.00114 -1.67168 D87 -0.82617 -0.00003 0.00017 -0.00036 -0.00019 -0.82636 D88 1.35851 0.00001 0.00062 -0.00037 0.00026 1.35877 D89 -2.97683 0.00002 0.00018 -0.00034 -0.00016 -2.97699 D90 0.60709 0.00001 0.00137 -0.00012 0.00125 0.60834 D91 -1.49122 0.00000 0.00112 -0.00004 0.00109 -1.49013 D92 2.79097 0.00002 0.00160 -0.00014 0.00146 2.79243 D93 2.60948 0.00003 0.00078 0.00004 0.00083 2.61031 D94 0.51118 0.00001 0.00053 0.00013 0.00066 0.51184 D95 -1.48982 0.00003 0.00101 0.00002 0.00104 -1.48878 D96 -1.50652 0.00001 0.00105 -0.00004 0.00101 -1.50551 D97 2.67836 -0.00001 0.00080 0.00004 0.00084 2.67921 D98 0.67737 0.00001 0.00128 -0.00006 0.00122 0.67858 D99 -2.93647 -0.00001 -0.00010 0.00012 0.00002 -2.93645 D100 -0.80634 -0.00003 0.00029 0.00021 0.00050 -0.80584 D101 1.29375 -0.00001 -0.00027 0.00031 0.00004 1.29379 D102 1.34663 -0.00003 0.00000 0.00004 0.00005 1.34667 D103 -2.80643 -0.00006 0.00040 0.00013 0.00053 -2.80590 D104 -0.70634 -0.00003 -0.00017 0.00024 0.00007 -0.70626 D105 -0.80112 -0.00000 0.00011 0.00024 0.00035 -0.80078 D106 1.32900 -0.00003 0.00050 0.00033 0.00083 1.32983 D107 -2.85409 -0.00000 -0.00006 0.00043 0.00037 -2.85372 D108 2.23837 -0.00006 -0.00342 -0.00000 -0.00342 2.23494 D109 -1.92762 -0.00005 -0.00323 -0.00006 -0.00330 -1.93091 D110 0.09793 -0.00006 -0.00315 -0.00020 -0.00336 0.09458 D111 2.78861 -0.00003 0.00115 -0.00051 0.00064 2.78925 D112 0.65513 0.00006 0.00097 -0.00048 0.00049 0.65562 D113 -1.43527 -0.00003 0.00088 -0.00037 0.00051 -1.43476 D114 -1.44028 0.00005 0.00143 -0.00055 0.00087 -1.43941 D115 2.70943 0.00013 0.00124 -0.00052 0.00072 2.71015 D116 0.61902 0.00004 0.00116 -0.00041 0.00075 0.61977 D117 0.71081 0.00000 0.00131 -0.00049 0.00083 0.71163 D118 -1.42266 0.00008 0.00113 -0.00045 0.00067 -1.42199 D119 2.77011 -0.00001 0.00104 -0.00035 0.00070 2.77081 D120 1.24578 -0.00003 0.00070 -0.00010 0.00060 1.24638 D121 -0.92946 -0.00008 0.00035 0.00006 0.00041 -0.92905 D122 -2.93419 -0.00004 0.00081 -0.00014 0.00067 -2.93352 D123 1.94804 -0.00002 -0.00126 -0.00036 -0.00162 1.94642 D124 -0.14763 -0.00000 -0.00081 -0.00039 -0.00120 -0.14883 D125 -2.27183 -0.00002 -0.00088 -0.00047 -0.00135 -2.27318 D126 -2.22230 -0.00001 -0.00104 -0.00034 -0.00138 -2.22368 D127 1.96521 0.00001 -0.00060 -0.00037 -0.00096 1.96425 D128 -0.15899 -0.00000 -0.00066 -0.00045 -0.00111 -0.16010 D129 -0.18335 -0.00004 -0.00127 -0.00027 -0.00154 -0.18490 D130 -2.27902 -0.00002 -0.00083 -0.00030 -0.00113 -2.28015 D131 1.87996 -0.00003 -0.00089 -0.00039 -0.00128 1.87868 D132 1.51157 0.00004 -0.00141 0.00047 -0.00094 1.51063 D133 -0.68496 0.00003 -0.00166 0.00044 -0.00122 -0.68618 D134 -2.63957 0.00005 -0.00133 0.00034 -0.00100 -2.64057 D135 0.95571 -0.00003 -0.00195 -0.00020 -0.00215 0.95356 D136 3.07010 -0.00005 -0.00130 -0.00018 -0.00147 3.06862 D137 -1.07681 0.00000 -0.00197 -0.00031 -0.00228 -1.07909 D138 -1.18962 0.00001 -0.00231 -0.00020 -0.00251 -1.19213 D139 0.92476 -0.00001 -0.00165 -0.00018 -0.00183 0.92293 D140 3.06104 0.00004 -0.00232 -0.00032 -0.00264 3.05840 D141 3.02564 -0.00002 -0.00192 -0.00025 -0.00218 3.02346 D142 -1.14316 -0.00004 -0.00126 -0.00023 -0.00150 -1.14466 D143 0.99312 0.00001 -0.00194 -0.00037 -0.00231 0.99081 D144 -2.06084 0.00001 0.00020 -0.00048 -0.00028 -2.06111 D145 -0.01552 0.00002 0.00010 -0.00051 -0.00041 -0.01594 D146 2.13160 -0.00000 -0.00011 -0.00045 -0.00056 2.13104 D147 -2.71683 -0.00001 -0.00020 0.00047 0.00027 -2.71655 D148 1.45401 0.00001 0.00005 0.00050 0.00055 1.45456 D149 -0.66345 0.00003 -0.00066 0.00047 -0.00019 -0.66363 D150 1.44532 0.00003 -0.00036 0.00037 0.00001 1.44533 D151 -0.66704 0.00004 -0.00011 0.00040 0.00029 -0.66675 D152 -2.78449 0.00006 -0.00082 0.00037 -0.00045 -2.78494 D153 -0.58659 0.00004 0.00028 0.00021 0.00049 -0.58610 D154 -2.69895 0.00005 0.00052 0.00024 0.00077 -2.69818 D155 1.46679 0.00007 -0.00018 0.00021 0.00003 1.46681 D156 -1.38925 0.00000 -0.00028 -0.00057 -0.00085 -1.39010 D157 0.64064 0.00002 -0.00025 -0.00052 -0.00078 0.63986 D158 2.77358 -0.00005 -0.00088 -0.00050 -0.00138 2.77220 D159 -3.01762 0.00001 0.00593 0.00099 0.00692 -3.01070 D160 0.41671 -0.00004 0.00375 0.00045 0.00420 0.42091 D161 -0.85578 -0.00002 0.00603 0.00097 0.00701 -0.84877 D162 2.57855 -0.00007 0.00386 0.00043 0.00429 2.58284 D163 1.18221 0.00002 0.00605 0.00087 0.00693 1.18914 D164 -1.66665 -0.00003 0.00388 0.00033 0.00421 -1.66244 D165 1.67921 -0.00006 -0.00099 0.00071 -0.00028 1.67893 D166 -0.38312 -0.00004 -0.00078 0.00059 -0.00019 -0.38330 D167 -2.55167 -0.00013 -0.00098 0.00078 -0.00020 -2.55187 D168 3.10189 0.00004 0.00290 -0.00029 0.00261 3.10450 D169 -0.09827 0.00003 0.00243 0.00004 0.00247 -0.09580 D170 -1.07945 0.00001 0.00254 -0.00026 0.00228 -1.07716 D171 2.00357 0.00001 0.00207 0.00008 0.00215 2.00572 D172 1.02109 0.00001 0.00257 -0.00021 0.00236 1.02345 D173 -2.17907 -0.00000 0.00210 0.00013 0.00222 -2.17685 D174 1.73421 -0.00001 0.00060 0.00057 0.00118 1.73539 D175 -0.29882 -0.00001 0.00050 0.00063 0.00112 -0.29770 D176 -2.50412 0.00003 0.00057 0.00055 0.00112 -2.50300 D177 2.72685 -0.00026 -0.00266 -0.00075 -0.00341 2.72344 D178 0.67780 -0.00021 -0.00283 -0.00067 -0.00350 0.67429 D179 -1.48174 -0.00034 -0.00207 -0.00067 -0.00274 -1.48448 D180 -2.06438 -0.00006 -0.00527 -0.00079 -0.00606 -2.07044 D181 0.00265 -0.00008 -0.00561 -0.00077 -0.00638 -0.00372 D182 2.12774 -0.00011 -0.00481 -0.00072 -0.00553 2.12221 D183 2.74677 0.00001 0.00003 -0.00000 0.00003 2.74679 D184 0.51295 0.00001 -0.00021 -0.00007 -0.00028 0.51267 D185 -1.69465 -0.00001 -0.00023 -0.00006 -0.00029 -1.69494 D186 -1.56029 -0.00002 0.00770 0.00123 0.00893 -1.55136 D187 0.66630 -0.00002 0.00754 0.00123 0.00877 0.67507 D188 2.87799 0.00000 0.00741 0.00122 0.00863 2.88662 D189 1.26108 0.00000 0.00177 0.00060 0.00237 1.26345 D190 -0.98666 -0.00011 0.00193 0.00056 0.00249 -0.98418 D191 -2.83852 0.00009 0.00140 0.00058 0.00198 -2.83654 D192 -0.39405 -0.00011 -0.01572 -0.00455 -0.02027 -0.41432 D193 -2.67332 -0.00002 -0.01545 -0.00444 -0.01989 -2.69321 D194 1.74993 -0.00018 -0.01619 -0.00446 -0.02065 1.72928 D195 -3.04050 0.00002 0.00040 0.00006 0.00046 -3.04004 D196 -1.17265 0.00003 0.00044 0.00004 0.00048 -1.17218 D197 1.04085 0.00003 0.00055 0.00009 0.00063 1.04149 D198 1.71820 -0.00006 0.00232 0.00048 0.00280 1.72100 D199 -0.56899 -0.00016 0.00238 0.00043 0.00281 -0.56618 D200 -2.75978 -0.00015 0.00209 0.00037 0.00246 -2.75731 D201 2.75692 -0.00009 0.00367 -0.00026 0.00341 2.76033 D202 0.49123 -0.00005 0.00371 -0.00021 0.00350 0.49472 D203 -1.73483 -0.00010 0.00402 -0.00023 0.00379 -1.73104 D204 -2.65165 -0.00008 -0.00351 -0.00115 -0.00466 -2.65631 D205 -0.44403 -0.00007 -0.00376 -0.00113 -0.00489 -0.44892 D206 1.72428 -0.00015 -0.00344 -0.00105 -0.00449 1.71979 D207 -3.02894 -0.00008 0.00278 0.00070 0.00348 -3.02546 D208 -0.83129 -0.00010 0.00348 0.00096 0.00444 -0.82685 D209 1.45379 -0.00008 0.00390 0.00107 0.00497 1.45875 Item Value Threshold Converged? Maximum Force 0.000343 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.040234 0.010000 NO RMS Displacement 0.007021 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.113183 -4.321538 -4.010996 2 1 0 -1.780692 -0.665548 1.284135 3 1 0 7.458955 0.518941 3.356286 4 1 0 5.244320 0.857998 2.404438 5 1 0 6.096148 -1.585615 -0.896628 6 1 0 9.153364 -0.218439 1.566279 7 1 0 8.582320 -1.633088 2.426265 8 1 0 -5.733273 1.325905 0.936012 9 1 0 2.855608 0.882498 2.553269 10 1 0 -4.033199 -0.318300 1.365117 11 1 0 3.491335 -1.368892 1.998108 12 1 0 -4.885681 1.883418 -1.679256 13 1 0 1.873793 1.164209 -0.326661 14 1 0 -4.384867 -1.407867 -1.474766 15 1 0 4.121003 -0.712881 -0.710611 16 1 0 -4.296867 3.372655 0.193160 17 1 0 -3.182766 2.161531 0.877806 18 1 0 3.267451 3.307008 1.297560 19 1 0 1.521924 3.014491 1.531305 20 1 0 1.875621 -4.399486 -2.032942 21 1 0 1.835714 -3.287608 -0.696585 22 1 0 10.399653 -2.986878 -0.674049 23 1 0 10.264876 -1.888937 0.639785 24 1 0 -7.252496 0.105411 -0.150337 25 1 0 0.407364 0.702771 1.355092 26 1 0 1.306004 -1.558997 0.740138 27 6 0 -1.736476 -3.846373 -3.107672 28 6 0 -1.629864 -1.360924 0.472072 29 6 0 -0.758335 -2.757818 -0.888822 30 6 0 -2.034622 -2.503227 -1.386659 31 6 0 0.058328 -3.612823 -1.665216 32 6 0 7.199489 0.025913 2.423987 33 6 0 5.973929 0.218587 1.922693 34 6 0 6.444342 -1.148669 0.033152 35 6 0 7.704790 -1.403425 0.451019 36 6 0 8.514109 -2.284198 -0.424611 37 6 0 8.247970 -0.828116 1.748886 38 6 0 -5.440854 0.728136 0.060831 39 6 0 2.332647 0.488294 1.668468 40 6 0 -4.660559 -0.541542 0.495762 41 6 0 3.069675 -0.777533 1.174289 42 6 0 -4.393470 1.457815 -0.800256 43 6 0 2.560382 1.442589 0.485053 44 6 0 -3.802353 -0.852702 -0.734636 45 6 0 4.190419 -0.203452 0.255885 46 6 0 -3.625424 2.544207 -0.047657 47 6 0 2.360867 2.903942 0.839813 48 7 0 -2.586636 -3.013791 -2.489652 49 7 0 -0.478628 -4.163099 -2.774699 50 7 0 -0.533114 -2.039910 0.276832 51 7 0 -2.602276 -1.598207 -0.490401 52 7 0 5.547461 -0.363723 0.720319 53 7 0 1.336835 -3.902203 -1.337048 54 7 0 9.806910 -2.523668 0.001746 55 8 0 -7.097240 -3.203737 1.897616 56 8 0 -5.909491 -1.412221 3.218805 57 8 0 -1.152255 1.534045 -2.309368 58 8 0 1.257212 5.612669 -1.609931 59 8 0 8.082001 -2.814834 -1.447717 60 8 0 -7.771290 -0.712446 1.505441 61 8 0 -0.726688 1.724254 0.284582 62 8 0 0.106879 5.055002 0.694416 63 8 0 -3.456906 0.446766 -1.249221 64 8 0 3.911477 1.197341 0.101648 65 8 0 -6.547151 0.426814 -0.750062 66 8 0 0.985635 0.261497 2.009089 67 8 0 2.217782 -1.561258 0.363249 68 8 0 -5.453697 -1.697323 0.788273 69 8 0 -2.592412 3.105848 -0.876699 70 8 0 2.112512 3.695192 -0.356347 71 8 0 -0.199684 3.602902 -1.461614 72 15 0 -6.672040 -1.661688 1.827111 73 15 0 -1.145343 2.400672 -0.973057 74 15 0 0.779455 4.545703 -0.515859 75 1 0 -7.847045 -3.392477 1.308144 76 1 0 -6.519000 -1.139407 3.925638 77 1 0 -1.908522 0.907011 -2.269003 78 1 0 0.733811 6.427846 -1.534874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809379 0.0299885 0.0250986 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7625.6044120394 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65160945 A.U. after 9 cycles Convg = 0.8102D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000245497 RMS 0.000039114 Step number 99 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.18D+00 RLast= 4.80D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.80349 0.00152 0.00179 0.00242 0.00279 Eigenvalues --- 0.00361 0.00430 0.00530 0.00710 0.00809 Eigenvalues --- 0.00913 0.01048 0.01120 0.01157 0.01335 Eigenvalues --- 0.01466 0.01660 0.01724 0.01892 0.01993 Eigenvalues --- 0.02069 0.02151 0.02231 0.02237 0.02281 Eigenvalues --- 0.02339 0.02372 0.02478 0.02555 0.02611 Eigenvalues --- 0.02637 0.02675 0.02747 0.02891 0.02983 Eigenvalues --- 0.03069 0.03179 0.03300 0.03590 0.03761 Eigenvalues --- 0.03840 0.03997 0.04055 0.04199 0.04410 Eigenvalues --- 0.04560 0.04860 0.04897 0.04978 0.05011 Eigenvalues --- 0.05058 0.05197 0.05319 0.05334 0.05502 Eigenvalues --- 0.05675 0.05711 0.05763 0.05817 0.05903 Eigenvalues --- 0.06057 0.06111 0.06176 0.06345 0.06450 Eigenvalues --- 0.06661 0.07090 0.07117 0.07164 0.07672 Eigenvalues --- 0.08110 0.08516 0.08618 0.08779 0.08941 Eigenvalues --- 0.10009 0.10428 0.11104 0.11112 0.11855 Eigenvalues --- 0.12009 0.12113 0.12820 0.13364 0.14191 Eigenvalues --- 0.14360 0.14587 0.14771 0.15195 0.15301 Eigenvalues --- 0.15405 0.15595 0.15740 0.15886 0.15936 Eigenvalues --- 0.15981 0.15988 0.16000 0.16007 0.16028 Eigenvalues --- 0.16080 0.16108 0.16182 0.16529 0.16575 Eigenvalues --- 0.16869 0.17105 0.17340 0.17826 0.18496 Eigenvalues --- 0.18809 0.19161 0.19878 0.19937 0.20483 Eigenvalues --- 0.20659 0.21035 0.21283 0.21547 0.21880 Eigenvalues --- 0.22136 0.22256 0.22758 0.23151 0.23425 Eigenvalues --- 0.23492 0.23666 0.24021 0.24637 0.24890 Eigenvalues --- 0.24968 0.25047 0.25139 0.25221 0.25374 Eigenvalues --- 0.25633 0.25937 0.26297 0.26934 0.27161 Eigenvalues --- 0.27648 0.27883 0.28188 0.29115 0.29567 Eigenvalues --- 0.30138 0.33736 0.33906 0.33986 0.34081 Eigenvalues --- 0.34136 0.34174 0.34243 0.34266 0.34299 Eigenvalues --- 0.34323 0.34353 0.34388 0.34460 0.34513 Eigenvalues --- 0.34587 0.34755 0.36450 0.36775 0.37373 Eigenvalues --- 0.38161 0.38634 0.39537 0.39839 0.40031 Eigenvalues --- 0.40785 0.41525 0.42568 0.43068 0.43763 Eigenvalues --- 0.44174 0.44347 0.45132 0.47798 0.48425 Eigenvalues --- 0.48571 0.48721 0.49309 0.50165 0.50687 Eigenvalues --- 0.50876 0.51020 0.51280 0.51772 0.52715 Eigenvalues --- 0.53000 0.53189 0.53404 0.54531 0.55184 Eigenvalues --- 0.55543 0.55805 0.56944 0.57024 0.57663 Eigenvalues --- 0.60611 0.61003 0.61165 0.61447 0.62067 Eigenvalues --- 0.62401 0.65631 0.69238 0.74292 0.76490 Eigenvalues --- 0.76739 0.76873 0.77503 0.81433 0.86652 Eigenvalues --- 0.92919 0.94048 0.94224 0.95167 0.98631 Eigenvalues --- 0.99449 0.99628 1.00094 1.00787 1.00976 Eigenvalues --- 1.58003 5.28009 19.405561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.803494 Eigenvector: 1 R1 0.01054 R2 0.00240 R3 0.01525 R4 0.01771 R5 0.00563 R6 0.00053 R7 -0.00408 R8 -0.00972 R9 0.02099 R10 0.00306 R11 -0.00650 R12 0.00625 R13 -0.00073 R14 -0.00016 R15 0.00140 R16 0.00179 R17 -0.00664 R18 0.00343 R19 0.00130 R20 0.00251 R21 0.01330 R22 0.02350 R23 0.02723 R24 -0.00569 R25 0.02205 R26 0.01681 R27 -0.00328 R28 -0.00837 R29 0.00096 R30 -0.00476 R31 -0.00458 R32 0.02449 R33 0.02229 R34 -0.00629 R35 0.02539 R36 0.00150 R37 -0.02656 R38 -0.00956 R39 -0.00637 R40 0.01137 R41 0.01082 R42 0.00692 R43 0.00049 R44 -0.00710 R45 0.03339 R46 -0.00637 R47 -0.02369 R48 0.01379 R49 0.00996 R50 0.02843 R51 -0.01118 R52 0.06748 R53 -0.01601 R54 0.00815 R55 -0.01005 R56 -0.04134 R57 0.00976 R58 0.01111 R59 0.03453 R60 0.01840 R61 0.00188 R62 0.01839 R63 -0.00092 R64 0.00912 R65 0.05075 R66 -0.04161 R67 0.02725 R68 0.01350 R69 0.02205 R70 0.01976 R71 -0.00613 R72 -0.01353 R73 0.02108 R74 0.01745 R75 0.00610 R76 -0.00188 R77 0.00700 R78 -0.05686 R79 -0.00930 R80 0.00780 R81 -0.07715 R82 -0.06207 A1 0.00189 A2 0.00177 A3 -0.00292 A4 0.00746 A5 -0.01439 A6 0.00804 A7 -0.01733 A8 -0.01084 A9 0.03066 A10 0.01470 A11 0.00978 A12 -0.02452 A13 0.00136 A14 0.02756 A15 -0.02906 A16 -0.00413 A17 -0.00256 A18 0.00680 A19 -0.01146 A20 -0.00250 A21 0.01436 A22 -0.02072 A23 0.02227 A24 -0.00145 A25 0.00173 A26 0.01445 A27 -0.01608 A28 -0.01923 A29 0.01202 A30 0.00739 A31 -0.00516 A32 0.00816 A33 0.00647 A34 -0.00046 A35 0.00487 A36 -0.01316 A37 0.00868 A38 0.01350 A39 -0.00641 A40 0.00397 A41 -0.02126 A42 0.00272 A43 -0.01550 A44 -0.02016 A45 0.05060 A46 0.01024 A47 -0.00188 A48 -0.02837 A49 -0.01160 A50 -0.02079 A51 -0.00615 A52 0.02087 A53 0.02814 A54 -0.01144 A55 -0.00092 A56 0.01033 A57 0.00233 A58 0.02657 A59 -0.02898 A60 -0.00842 A61 -0.00954 A62 -0.02842 A63 0.01704 A64 0.00207 A65 -0.00260 A66 0.02377 A67 0.01384 A68 0.02092 A69 -0.00013 A70 0.00958 A71 -0.00658 A72 -0.03854 A73 0.02392 A74 -0.01407 A75 -0.02818 A76 -0.07169 A77 -0.00494 A78 0.09708 A79 0.02628 A80 0.01826 A81 -0.01550 A82 -0.00343 A83 -0.02522 A84 -0.00146 A85 0.00614 A86 -0.01685 A87 -0.05937 A88 0.00894 A89 0.01645 A90 0.04075 A91 -0.00700 A92 -0.02531 A93 0.06815 A94 0.08369 A95 -0.01943 A96 -0.10112 A97 0.00095 A98 0.00499 A99 0.00224 A100 -0.01005 A101 0.03556 A102 -0.02250 A103 -0.02080 A104 -0.03519 A105 0.05817 A106 0.01548 A107 -0.00242 A108 0.03185 A109 0.01268 A110 0.01108 A111 -0.00048 A112 -0.01202 A113 0.00352 A114 0.02294 A115 0.01724 A116 -0.00265 A117 0.03031 A118 -0.01209 A119 0.04046 A120 -0.09263 A121 0.03584 A122 0.07668 A123 -0.03674 A124 -0.10616 A125 -0.02574 A126 -0.00791 A127 0.02506 A128 0.03180 A129 -0.02382 A130 -0.00339 A131 0.03288 A132 -0.06155 A133 0.01911 A134 0.03201 A135 -0.07568 A136 0.05268 A137 0.00263 A138 0.04809 A139 0.07036 A140 0.00488 A141 0.02327 A142 -0.15261 D1 -0.02412 D2 0.03884 D3 0.02981 D4 -0.03295 D5 -0.01856 D6 0.04909 D7 0.03894 D8 0.03096 D9 -0.02730 D10 -0.03528 D11 -0.01580 D12 -0.00780 D13 0.02884 D14 0.03684 D15 0.02326 D16 0.04476 D17 -0.03166 D18 -0.01017 D19 -0.05277 D20 -0.00040 D21 -0.01302 D22 -0.02261 D23 -0.00703 D24 0.01103 D25 0.00084 D26 0.01891 D27 -0.00188 D28 -0.02234 D29 -0.06867 D30 0.02649 D31 -0.04702 D32 0.04813 D33 -0.00173 D34 0.01663 D35 -0.00958 D36 0.00878 D37 -0.02340 D38 -0.02521 D39 -0.02833 D40 -0.01557 D41 -0.01738 D42 -0.02050 D43 0.02207 D44 0.06736 D45 0.00513 D46 0.05042 D47 -0.01746 D48 -0.02899 D49 0.00134 D50 -0.01019 D51 0.01386 D52 -0.02823 D53 -0.00436 D54 -0.04645 D55 -0.01840 D56 -0.01252 D57 -0.00662 D58 -0.00074 D59 0.01524 D60 0.01464 D61 0.02097 D62 0.00287 D63 0.00227 D64 0.00860 D65 -0.02392 D66 0.02294 D67 -0.02973 D68 0.01713 D69 -0.02027 D70 -0.00212 D71 -0.01663 D72 0.00139 D73 0.01954 D74 0.00503 D75 -0.00233 D76 0.01582 D77 0.00131 D78 0.00101 D79 -0.04177 D80 -0.01276 D81 -0.01735 D82 -0.06014 D83 -0.03113 D84 0.00366 D85 -0.03913 D86 -0.01012 D87 0.04131 D88 0.03138 D89 0.02665 D90 -0.00119 D91 -0.02956 D92 -0.02119 D93 -0.02478 D94 -0.05315 D95 -0.04477 D96 -0.05348 D97 -0.08184 D98 -0.07347 D99 0.03863 D100 0.08181 D101 0.03582 D102 0.05873 D103 0.10191 D104 0.05592 D105 0.06930 D106 0.11249 D107 0.06649 D108 0.18014 D109 0.19542 D110 0.18713 D111 0.02785 D112 0.08084 D113 0.00358 D114 0.01633 D115 0.06931 D116 -0.00794 D117 0.05465 D118 0.10763 D119 0.03038 D120 0.00925 D121 0.00884 D122 -0.02601 D123 0.05149 D124 0.01013 D125 0.03362 D126 0.07158 D127 0.03023 D128 0.05372 D129 0.04778 D130 0.00643 D131 0.02992 D132 -0.06303 D133 -0.04178 D134 -0.05435 D135 -0.08736 D136 -0.08521 D137 -0.02873 D138 -0.05465 D139 -0.05250 D140 0.00398 D141 -0.06899 D142 -0.06684 D143 -0.01036 D144 0.02841 D145 0.02445 D146 0.03900 D147 -0.08562 D148 -0.11477 D149 -0.07920 D150 -0.12519 D151 -0.15434 D152 -0.11878 D153 -0.09707 D154 -0.12622 D155 -0.09065 D156 -0.02038 D157 -0.00790 D158 -0.02088 D159 0.09227 D160 0.07902 D161 0.06223 D162 0.04898 D163 0.08030 D164 0.06705 D165 0.00692 D166 -0.00490 D167 0.03119 D168 -0.07673 D169 -0.03268 D170 -0.03122 D171 0.01283 D172 -0.06784 D173 -0.02379 D174 -0.01896 D175 -0.02798 D176 -0.00663 D177 0.02338 D178 0.04025 D179 -0.01005 D180 0.04290 D181 0.06273 D182 0.08870 D183 -0.00236 D184 -0.01790 D185 -0.02745 D186 0.10674 D187 0.09745 D188 0.09477 D189 0.00644 D190 -0.00823 D191 -0.05617 D192 0.05155 D193 0.00258 D194 0.13390 D195 -0.13513 D196 -0.16219 D197 -0.14192 D198 -0.01524 D199 -0.03242 D200 0.00582 D201 -0.12792 D202 -0.17664 D203 -0.07537 D204 -0.18153 D205 -0.16879 D206 -0.13515 D207 0.10897 D208 0.17026 D209 0.07221 Cosine: 0.364 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.15041 -1.32811 -0.72401 1.21625 0.26079 DIIS coeff's: -0.63008 -0.28904 0.43349 -0.03141 -0.07174 DIIS coeff's: 0.00294 0.01051 Cosine: 0.730 > 0.500 Length: 1.937 GDIIS step was calculated using 12 of the last 99 vectors. Iteration 1 RMS(Cart)= 0.00575137 RMS(Int)= 0.00002027 Iteration 2 RMS(Cart)= 0.00004337 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05597 0.00000 -0.00001 -0.00000 -0.00001 2.05596 R2 2.04033 0.00001 0.00001 -0.00001 0.00001 2.04034 R3 2.05240 0.00001 0.00003 -0.00002 0.00001 2.05241 R4 2.04689 -0.00000 -0.00003 -0.00001 -0.00003 2.04686 R5 2.04985 0.00001 0.00001 0.00000 0.00002 2.04987 R6 2.09136 -0.00001 -0.00002 -0.00000 -0.00002 2.09134 R7 2.08608 0.00002 0.00001 0.00002 0.00003 2.08611 R8 2.07765 0.00001 -0.00002 -0.00000 -0.00002 2.07763 R9 2.08021 0.00000 0.00001 0.00001 0.00003 2.08024 R10 2.06940 -0.00000 -0.00003 -0.00003 -0.00006 2.06934 R11 2.07542 -0.00000 0.00002 -0.00002 -0.00000 2.07541 R12 2.06668 -0.00000 -0.00005 0.00001 -0.00004 2.06665 R13 2.07679 -0.00000 -0.00003 -0.00000 -0.00003 2.07676 R14 2.06605 -0.00000 -0.00004 0.00002 -0.00002 2.06604 R15 2.06875 0.00001 -0.00000 0.00000 0.00000 2.06876 R16 2.06591 0.00000 -0.00007 0.00003 -0.00004 2.06587 R17 2.06912 0.00001 -0.00000 -0.00001 -0.00001 2.06910 R18 2.06482 0.00000 0.00000 0.00000 0.00001 2.06482 R19 2.06509 0.00000 0.00008 -0.00002 0.00006 2.06515 R20 1.91026 0.00002 0.00003 0.00001 0.00004 1.91030 R21 1.92418 0.00003 -0.00004 0.00001 -0.00003 1.92415 R22 1.91097 -0.00002 0.00001 -0.00002 -0.00001 1.91096 R23 1.90826 -0.00004 -0.00003 0.00001 -0.00002 1.90823 R24 1.85201 -0.00000 -0.00003 0.00000 -0.00003 1.85198 R25 1.84849 -0.00002 -0.00000 -0.00000 -0.00001 1.84848 R26 1.86441 -0.00006 -0.00017 -0.00002 -0.00019 1.86423 R27 2.53386 -0.00000 -0.00001 0.00000 -0.00000 2.53386 R28 2.53066 -0.00001 0.00004 -0.00001 0.00003 2.53069 R29 2.46535 0.00002 -0.00003 0.00002 -0.00001 2.46534 R30 2.62410 0.00008 0.00012 0.00001 0.00013 2.62423 R31 2.63315 -0.00001 -0.00003 0.00000 -0.00003 2.63312 R32 2.67298 0.00000 -0.00011 0.00002 -0.00009 2.67289 R33 2.62180 -0.00001 -0.00009 0.00002 -0.00007 2.62172 R34 2.52262 -0.00000 0.00001 0.00000 0.00001 2.52263 R35 2.63518 0.00001 0.00000 0.00000 0.00000 2.63519 R36 2.55083 0.00000 -0.00004 -0.00002 -0.00007 2.55077 R37 2.55359 0.00004 0.00022 0.00002 0.00025 2.55384 R38 2.52858 -0.00000 -0.00003 0.00002 -0.00001 2.52857 R39 2.85620 -0.00000 -0.00006 0.00002 -0.00004 2.85616 R40 2.65011 0.00002 0.00009 0.00001 0.00010 2.65021 R41 2.55515 -0.00001 0.00003 -0.00003 0.00000 2.55515 R42 2.59982 -0.00002 -0.00014 0.00006 -0.00007 2.59975 R43 2.80131 0.00008 -0.00008 0.00007 -0.00001 2.80130 R44 2.87244 -0.00000 0.00006 -0.00001 0.00004 2.87248 R45 2.61197 -0.00024 0.00002 -0.00008 -0.00007 2.61190 R46 2.32600 0.00004 0.00005 -0.00002 0.00003 2.32604 R47 2.93371 0.00002 -0.00017 0.00006 -0.00011 2.93360 R48 2.90976 -0.00001 -0.00001 0.00005 0.00004 2.90980 R49 2.65386 0.00001 0.00016 -0.00009 0.00007 2.65394 R50 2.92129 -0.00008 -0.00027 -0.00001 -0.00028 2.92101 R51 2.90490 -0.00002 0.00013 -0.00004 0.00009 2.90500 R52 2.66036 0.00001 -0.00001 0.00002 0.00000 2.66036 R53 2.89518 0.00003 0.00002 0.00001 0.00003 2.89521 R54 2.70598 -0.00009 0.00010 -0.00006 0.00005 2.70603 R55 2.94525 0.00004 0.00007 -0.00007 0.00000 2.94525 R56 2.67096 0.00004 0.00015 -0.00001 0.00014 2.67110 R57 2.88859 -0.00001 0.00004 0.00001 0.00005 2.88864 R58 2.73909 0.00002 0.00002 0.00001 0.00003 2.73912 R59 2.86667 -0.00001 0.00007 0.00011 0.00018 2.86685 R60 2.69417 -0.00001 0.00004 0.00002 0.00005 2.69422 R61 2.70938 -0.00001 -0.00007 0.00002 -0.00006 2.70932 R62 2.72065 0.00004 0.00002 0.00001 0.00003 2.72068 R63 2.72733 -0.00005 0.00014 -0.00009 0.00005 2.72739 R64 2.71478 -0.00001 -0.00033 0.00005 -0.00028 2.71450 R65 2.71875 -0.00005 0.00025 -0.00003 0.00022 2.71897 R66 2.75054 -0.00000 -0.00048 -0.00001 -0.00049 2.75006 R67 3.02573 0.00003 -0.00001 0.00004 0.00003 3.02576 R68 1.83732 0.00001 -0.00002 0.00001 -0.00002 1.83731 R69 3.03566 0.00003 0.00002 -0.00001 0.00002 3.03568 R70 1.83755 0.00000 -0.00001 -0.00000 -0.00002 1.83753 R71 3.00984 0.00001 0.00003 0.00001 0.00005 3.00989 R72 1.85804 0.00003 0.00012 -0.00002 0.00010 1.85813 R73 3.02572 0.00002 0.00001 -0.00001 0.00000 3.02572 R74 1.83615 0.00001 0.00000 0.00002 0.00002 1.83617 R75 2.81111 -0.00002 -0.00007 0.00000 -0.00007 2.81105 R76 2.81212 -0.00004 -0.00004 -0.00002 -0.00007 2.81205 R77 2.78791 0.00001 0.00003 -0.00002 0.00001 2.78792 R78 3.02640 0.00008 -0.00018 0.00006 -0.00012 3.02628 R79 3.04742 -0.00010 -0.00014 0.00002 -0.00013 3.04730 R80 3.00333 0.00005 -0.00017 -0.00002 -0.00019 3.00314 R81 3.03436 0.00018 0.00076 0.00005 0.00081 3.03517 R82 3.12922 -0.00010 0.00008 0.00006 0.00014 3.12936 A1 2.02010 -0.00000 0.00002 -0.00001 0.00000 2.02010 A2 2.01349 0.00000 -0.00001 0.00002 0.00000 2.01349 A3 2.24951 0.00000 -0.00000 -0.00000 -0.00001 2.24950 A4 2.17146 -0.00000 -0.00023 0.00004 -0.00019 2.17127 A5 2.13357 0.00001 0.00020 -0.00001 0.00019 2.13376 A6 1.97800 -0.00001 0.00004 -0.00003 0.00000 1.97800 A7 2.02992 0.00000 0.00006 -0.00001 0.00005 2.02998 A8 1.93299 0.00001 0.00007 -0.00005 0.00001 1.93300 A9 2.31886 -0.00001 -0.00009 0.00005 -0.00004 2.31882 A10 2.21942 -0.00001 -0.00005 -0.00001 -0.00006 2.21936 A11 1.83569 0.00003 0.00001 0.00004 0.00005 1.83574 A12 2.22806 -0.00002 0.00005 -0.00003 0.00001 2.22807 A13 2.05771 0.00000 0.00004 0.00001 0.00005 2.05776 A14 2.14409 0.00002 -0.00007 0.00002 -0.00005 2.14404 A15 2.08136 -0.00002 0.00003 -0.00003 -0.00000 2.08136 A16 2.06581 0.00000 -0.00007 0.00001 -0.00005 2.06575 A17 2.06484 0.00000 0.00001 0.00002 0.00003 2.06488 A18 2.15244 -0.00001 0.00006 -0.00004 0.00002 2.15246 A19 2.13570 0.00000 0.00006 -0.00005 0.00001 2.13571 A20 2.00601 0.00000 0.00002 0.00002 0.00004 2.00604 A21 2.14118 -0.00000 -0.00008 0.00003 -0.00005 2.14113 A22 2.08086 -0.00001 -0.00002 -0.00003 -0.00005 2.08081 A23 2.03610 0.00000 -0.00003 0.00004 0.00001 2.03611 A24 2.16621 0.00000 0.00004 -0.00000 0.00004 2.16625 A25 2.02454 -0.00001 0.00012 -0.00010 0.00002 2.02456 A26 2.12432 -0.00000 -0.00006 0.00002 -0.00005 2.12427 A27 2.13429 0.00002 -0.00005 0.00008 0.00002 2.13431 A28 2.01682 0.00002 0.00008 -0.00000 0.00008 2.01689 A29 2.15972 -0.00003 -0.00004 -0.00002 -0.00006 2.15966 A30 2.10605 0.00002 -0.00004 0.00002 -0.00002 2.10603 A31 1.82883 0.00000 0.00002 0.00004 0.00006 1.82889 A32 1.90703 -0.00000 0.00005 0.00001 0.00006 1.90709 A33 1.93903 -0.00001 -0.00004 -0.00005 -0.00008 1.93895 A34 1.92629 -0.00001 -0.00014 0.00002 -0.00012 1.92618 A35 1.93497 0.00001 0.00009 -0.00003 0.00006 1.93503 A36 1.92554 0.00001 0.00001 0.00001 0.00002 1.92556 A37 1.93407 0.00001 0.00032 -0.00018 0.00014 1.93421 A38 1.94811 -0.00001 -0.00005 -0.00002 -0.00007 1.94804 A39 1.94633 0.00000 -0.00013 0.00004 -0.00009 1.94624 A40 1.77455 -0.00000 -0.00008 0.00005 -0.00003 1.77453 A41 1.96300 -0.00001 -0.00005 0.00004 -0.00001 1.96299 A42 1.89085 0.00001 -0.00001 0.00006 0.00005 1.89091 A43 1.90041 0.00001 0.00021 -0.00002 0.00019 1.90060 A44 1.90297 -0.00000 -0.00012 -0.00007 -0.00019 1.90278 A45 1.89418 0.00000 0.00022 -0.00003 0.00020 1.89437 A46 1.76359 0.00002 0.00008 0.00007 0.00015 1.76374 A47 1.98408 -0.00003 -0.00038 -0.00001 -0.00039 1.98368 A48 2.01311 0.00001 -0.00002 0.00005 0.00004 2.01314 A49 1.92158 0.00001 0.00014 -0.00016 -0.00002 1.92156 A50 1.93698 0.00000 0.00011 0.00001 0.00012 1.93710 A51 1.89620 0.00001 -0.00008 0.00006 -0.00002 1.89618 A52 1.79534 0.00001 0.00001 0.00017 0.00017 1.79551 A53 2.02523 -0.00002 0.00003 -0.00010 -0.00007 2.02516 A54 1.88640 -0.00001 -0.00020 0.00003 -0.00017 1.88623 A55 1.96509 0.00002 0.00029 0.00005 0.00035 1.96544 A56 1.94364 0.00000 0.00003 0.00005 0.00008 1.94372 A57 1.94257 -0.00001 -0.00009 -0.00004 -0.00013 1.94244 A58 1.80246 -0.00001 0.00002 -0.00002 -0.00000 1.80246 A59 1.92849 -0.00003 -0.00009 -0.00001 -0.00010 1.92839 A60 1.87499 0.00003 -0.00018 -0.00003 -0.00021 1.87478 A61 1.90472 0.00004 0.00014 -0.00005 0.00009 1.90480 A62 1.92333 -0.00001 0.00031 0.00001 0.00032 1.92364 A63 1.88947 -0.00004 -0.00015 0.00001 -0.00014 1.88933 A64 1.98586 -0.00006 0.00002 -0.00003 -0.00001 1.98584 A65 1.85687 0.00000 -0.00005 0.00007 0.00003 1.85690 A66 1.90032 0.00006 -0.00030 -0.00000 -0.00031 1.90002 A67 1.89526 0.00001 0.00004 0.00004 0.00008 1.89534 A68 1.91195 -0.00000 0.00036 -0.00001 0.00036 1.91231 A69 1.92821 -0.00001 0.00000 0.00005 0.00006 1.92827 A70 1.98069 -0.00005 -0.00023 0.00003 -0.00020 1.98049 A71 1.81382 0.00000 0.00006 -0.00004 0.00001 1.81383 A72 1.93183 0.00004 -0.00024 -0.00008 -0.00032 1.93151 A73 1.92660 -0.00002 -0.00004 0.00004 0.00000 1.92660 A74 1.87261 -0.00005 0.00004 0.00003 0.00006 1.87267 A75 1.92218 0.00002 -0.00023 -0.00008 -0.00031 1.92187 A76 2.02380 0.00009 0.00002 -0.00000 0.00002 2.02382 A77 1.81125 -0.00003 -0.00002 0.00005 0.00004 1.81128 A78 1.90643 -0.00001 0.00022 -0.00004 0.00017 1.90661 A79 1.87888 -0.00001 -0.00027 0.00012 -0.00015 1.87873 A80 1.86716 0.00001 -0.00015 0.00008 -0.00007 1.86710 A81 1.92479 0.00000 0.00031 0.00003 0.00034 1.92513 A82 2.03265 -0.00002 -0.00011 -0.00008 -0.00019 2.03246 A83 1.85751 0.00000 0.00001 -0.00002 -0.00001 1.85750 A84 1.90223 0.00001 0.00024 -0.00013 0.00011 1.90234 A85 1.90389 0.00000 0.00003 -0.00006 -0.00003 1.90385 A86 1.91605 -0.00004 0.00064 0.00003 0.00067 1.91672 A87 1.84637 0.00003 0.00005 0.00001 0.00006 1.84643 A88 1.95076 0.00000 -0.00021 -0.00008 -0.00029 1.95048 A89 1.91051 -0.00006 -0.00012 0.00006 -0.00006 1.91045 A90 1.93319 0.00006 -0.00038 0.00005 -0.00033 1.93286 A91 1.91194 0.00001 -0.00006 0.00002 -0.00003 1.91190 A92 1.92219 0.00004 -0.00033 -0.00006 -0.00039 1.92181 A93 1.86014 -0.00003 -0.00014 -0.00001 -0.00015 1.85999 A94 1.92453 -0.00007 0.00029 0.00002 0.00031 1.92484 A95 1.91137 -0.00002 -0.00005 0.00003 -0.00002 1.91136 A96 1.93258 0.00008 0.00026 -0.00001 0.00026 1.93283 A97 1.93492 0.00000 0.00002 0.00001 0.00003 1.93495 A98 2.07326 -0.00000 -0.00004 0.00000 -0.00004 2.07323 A99 1.83234 0.00001 -0.00004 0.00005 0.00001 1.83236 A100 1.84556 -0.00003 -0.00008 -0.00000 -0.00008 1.84548 A101 2.23365 0.00012 0.00078 0.00007 0.00084 2.23449 A102 2.17573 -0.00008 -0.00017 -0.00005 -0.00022 2.17550 A103 2.05659 0.00000 0.00003 -0.00003 0.00001 2.05659 A104 2.11266 -0.00001 0.00010 -0.00003 0.00008 2.11274 A105 2.11251 0.00001 -0.00011 0.00007 -0.00004 2.11247 A106 2.05873 -0.00001 -0.00051 -0.00007 -0.00059 2.05814 A107 2.02912 -0.00001 -0.00023 -0.00007 -0.00030 2.02882 A108 2.07950 0.00000 -0.00060 0.00002 -0.00059 2.07892 A109 2.03123 -0.00001 -0.00000 -0.00001 0.00005 2.03128 A110 2.00586 0.00002 -0.00005 0.00008 0.00008 2.00593 A111 2.10620 0.00004 -0.00003 0.00017 0.00018 2.10638 A112 1.94449 0.00000 0.00004 -0.00004 -0.00000 1.94449 A113 1.95603 0.00000 0.00047 -0.00002 0.00045 1.95648 A114 1.89219 -0.00002 -0.00015 -0.00007 -0.00022 1.89197 A115 1.92362 0.00003 0.00066 0.00034 0.00100 1.92462 A116 1.94318 0.00001 -0.00001 0.00005 0.00005 1.94323 A117 1.89956 -0.00002 0.00036 0.00009 0.00045 1.90001 A118 1.85874 0.00003 -0.00013 0.00002 -0.00012 1.85863 A119 1.90837 0.00000 -0.00001 -0.00003 -0.00004 1.90834 A120 1.91403 -0.00009 -0.00030 -0.00029 -0.00058 1.91345 A121 2.13639 0.00001 -0.00010 0.00000 -0.00010 2.13629 A122 2.10369 -0.00019 -0.00026 -0.00008 -0.00033 2.10336 A123 2.11358 -0.00025 0.00119 -0.00018 0.00101 2.11458 A124 2.21523 0.00012 -0.00183 -0.00011 -0.00194 2.21329 A125 1.81056 0.00000 -0.00004 0.00002 -0.00002 1.81054 A126 2.01290 0.00001 -0.00013 -0.00002 -0.00015 2.01276 A127 1.78151 -0.00002 0.00018 0.00004 0.00022 1.78173 A128 2.02530 -0.00000 0.00035 0.00005 0.00040 2.02570 A129 1.77654 -0.00001 -0.00030 -0.00007 -0.00037 1.77618 A130 2.02205 0.00001 -0.00009 -0.00002 -0.00012 2.02193 A131 2.05213 0.00000 0.00022 -0.00001 0.00021 2.05233 A132 1.85894 0.00004 -0.00013 -0.00000 -0.00014 1.85880 A133 1.72609 -0.00004 -0.00030 -0.00008 -0.00038 1.72571 A134 1.98310 -0.00001 0.00022 -0.00003 0.00019 1.98329 A135 2.01726 0.00002 -0.00017 -0.00002 -0.00018 2.01708 A136 1.79184 -0.00001 0.00009 0.00015 0.00024 1.79208 A137 2.05617 0.00001 0.00067 0.00016 0.00083 2.05700 A138 1.74662 0.00005 -0.00125 -0.00021 -0.00146 1.74516 A139 1.73714 -0.00003 0.00043 0.00022 0.00065 1.73779 A140 2.07693 -0.00005 0.00018 0.00007 0.00025 2.07718 A141 1.97743 0.00003 -0.00070 -0.00022 -0.00092 1.97651 A142 1.82203 -0.00001 0.00071 -0.00000 0.00071 1.82274 D1 3.12482 0.00001 0.00026 -0.00000 0.00026 3.12508 D2 -0.03190 -0.00000 0.00011 0.00005 0.00015 -0.03175 D3 -3.14115 -0.00001 -0.00010 -0.00000 -0.00011 -3.14126 D4 0.01552 0.00001 0.00005 -0.00005 0.00000 0.01552 D5 -3.10450 0.00001 -0.00050 0.00026 -0.00024 -3.10474 D6 0.01889 -0.00001 -0.00010 -0.00004 -0.00014 0.01875 D7 3.10479 -0.00002 0.00058 -0.00026 0.00032 3.10512 D8 0.21009 -0.00001 -0.00159 -0.00035 -0.00194 0.20815 D9 -0.01904 -0.00000 0.00020 0.00003 0.00023 -0.01881 D10 -2.91374 0.00001 -0.00197 -0.00006 -0.00203 -2.91578 D11 0.04432 0.00000 -0.00037 -0.00007 -0.00044 0.04388 D12 -3.09143 -0.00001 -0.00045 0.00011 -0.00035 -3.09178 D13 3.13617 -0.00001 0.00024 -0.00020 0.00004 3.13621 D14 0.00041 -0.00002 0.00016 -0.00002 0.00014 0.00055 D15 -0.05870 0.00000 0.00050 0.00007 0.00056 -0.05814 D16 3.09040 0.00000 0.00067 0.00010 0.00077 3.09117 D17 -3.13681 0.00001 -0.00029 0.00023 -0.00006 -3.13687 D18 0.01229 0.00001 -0.00012 0.00026 0.00015 0.01244 D19 -0.01162 0.00002 -0.00004 0.00003 -0.00000 -0.01162 D20 3.06912 0.00001 0.00072 -0.00012 0.00060 3.06972 D21 -0.00062 -0.00000 0.00007 0.00002 0.00009 -0.00053 D22 3.13386 0.00002 0.00017 -0.00020 -0.00003 3.13383 D23 0.01032 0.00001 -0.00020 -0.00001 -0.00021 0.01011 D24 2.91552 0.00004 0.00205 0.00010 0.00215 2.91766 D25 -3.12540 -0.00000 -0.00029 0.00017 -0.00012 -3.12551 D26 -0.22020 0.00002 0.00197 0.00028 0.00224 -0.21796 D27 0.03318 -0.00001 -0.00037 -0.00001 -0.00038 0.03280 D28 -3.11564 -0.00001 -0.00053 -0.00005 -0.00058 -3.11622 D29 -2.97487 0.00002 0.00221 -0.00014 0.00207 -2.97280 D30 -0.34138 -0.00003 -0.00066 -0.00040 -0.00107 -0.34245 D31 0.17433 0.00002 0.00238 -0.00010 0.00228 0.17661 D32 2.80782 -0.00003 -0.00049 -0.00037 -0.00086 2.80696 D33 0.01783 0.00001 0.00019 -0.00005 0.00014 0.01797 D34 3.13164 -0.00000 0.00020 -0.00011 0.00009 3.13174 D35 -3.10864 0.00001 -0.00013 0.00003 -0.00009 -3.10873 D36 0.00517 -0.00000 -0.00011 -0.00003 -0.00014 0.00504 D37 -0.98378 0.00001 -0.00022 0.00043 0.00021 -0.98358 D38 1.01837 0.00001 -0.00024 0.00049 0.00025 1.01862 D39 -3.12039 0.00002 -0.00022 0.00047 0.00025 -3.12014 D40 2.14270 0.00001 0.00009 0.00035 0.00044 2.14313 D41 -2.13833 0.00001 0.00007 0.00041 0.00048 -2.13786 D42 0.00609 0.00002 0.00010 0.00039 0.00049 0.00657 D43 3.10136 -0.00003 0.00007 -0.00039 -0.00032 3.10105 D44 -0.09711 -0.00002 0.00067 -0.00022 0.00045 -0.09666 D45 -0.01435 -0.00002 0.00005 -0.00033 -0.00027 -0.01463 D46 3.07036 -0.00001 0.00065 -0.00016 0.00049 3.07085 D47 -0.00274 -0.00000 -0.00015 0.00003 -0.00012 -0.00286 D48 -3.13461 0.00000 0.00003 0.00000 0.00003 -3.13457 D49 3.13206 -0.00000 -0.00019 0.00017 -0.00002 3.13203 D50 0.00019 0.00000 -0.00001 0.00014 0.00013 0.00032 D51 -3.13658 0.00002 -0.00003 0.00040 0.00037 -3.13621 D52 0.06189 0.00001 -0.00064 0.00024 -0.00040 0.06149 D53 0.01165 0.00002 0.00001 0.00027 0.00028 0.01193 D54 -3.07307 0.00001 -0.00060 0.00011 -0.00049 -3.07356 D55 3.12668 0.00005 0.00113 0.00076 0.00189 3.12857 D56 -0.05190 0.00004 0.00097 0.00077 0.00174 -0.05016 D57 -0.02469 0.00004 0.00095 0.00078 0.00174 -0.02296 D58 3.07991 0.00004 0.00080 0.00079 0.00158 3.08149 D59 -2.12639 -0.00001 -0.00008 -0.00043 -0.00051 -2.12691 D60 2.13064 -0.00002 -0.00014 -0.00043 -0.00058 2.13007 D61 -0.00870 -0.00002 -0.00003 -0.00044 -0.00048 -0.00918 D62 1.02554 -0.00001 0.00010 -0.00046 -0.00035 1.02519 D63 -1.00061 -0.00001 0.00005 -0.00046 -0.00041 -1.00102 D64 -3.13996 -0.00001 0.00015 -0.00047 -0.00032 -3.14027 D65 -2.96295 -0.00003 0.00001 -0.00025 -0.00023 -2.96318 D66 -0.38484 0.00005 0.00018 0.00018 0.00035 -0.38449 D67 0.21440 -0.00002 0.00016 -0.00026 -0.00008 0.21432 D68 2.79251 0.00005 0.00034 0.00017 0.00050 2.79301 D69 -0.62376 0.00000 -0.00019 0.00062 0.00043 -0.62334 D70 -2.68913 -0.00001 -0.00038 0.00059 0.00020 -2.68893 D71 1.53857 0.00000 -0.00015 0.00048 0.00033 1.53890 D72 1.44885 -0.00001 -0.00015 0.00054 0.00040 1.44925 D73 -0.61652 -0.00002 -0.00034 0.00051 0.00017 -0.61635 D74 -2.67200 -0.00001 -0.00011 0.00041 0.00030 -2.67170 D75 -2.81557 -0.00000 -0.00022 0.00066 0.00044 -2.81513 D76 1.40224 -0.00002 -0.00042 0.00063 0.00021 1.40246 D77 -0.65324 -0.00000 -0.00019 0.00053 0.00034 -0.65290 D78 -1.78622 -0.00001 0.00074 -0.00058 0.00017 -1.78605 D79 0.36962 -0.00003 0.00127 -0.00063 0.00064 0.37026 D80 2.46196 0.00002 0.00087 -0.00061 0.00027 2.46223 D81 2.43440 -0.00001 0.00044 -0.00039 0.00005 2.43445 D82 -1.69294 -0.00003 0.00097 -0.00044 0.00052 -1.69242 D83 0.39940 0.00001 0.00057 -0.00042 0.00015 0.39955 D84 0.36333 -0.00001 0.00054 -0.00049 0.00005 0.36338 D85 2.51917 -0.00002 0.00107 -0.00054 0.00052 2.51969 D86 -1.67168 0.00002 0.00067 -0.00052 0.00015 -1.67152 D87 -0.82636 -0.00001 -0.00040 0.00039 -0.00001 -0.82637 D88 1.35877 0.00000 -0.00012 0.00022 0.00010 1.35887 D89 -2.97699 -0.00000 -0.00025 0.00034 0.00009 -2.97689 D90 0.60834 0.00001 0.00051 0.00024 0.00074 0.60908 D91 -1.49013 0.00000 0.00031 0.00017 0.00047 -1.48966 D92 2.79243 -0.00002 0.00054 0.00022 0.00075 2.79319 D93 2.61031 0.00001 0.00049 0.00019 0.00068 2.61099 D94 0.51184 0.00001 0.00029 0.00011 0.00041 0.51224 D95 -1.48878 -0.00001 0.00052 0.00017 0.00069 -1.48809 D96 -1.50551 0.00002 0.00033 0.00029 0.00062 -1.50489 D97 2.67921 0.00001 0.00012 0.00022 0.00034 2.67955 D98 0.67858 -0.00001 0.00035 0.00027 0.00063 0.67921 D99 -2.93645 -0.00001 0.00080 0.00012 0.00093 -2.93553 D100 -0.80584 -0.00003 0.00114 0.00017 0.00131 -0.80454 D101 1.29379 -0.00001 0.00075 0.00006 0.00082 1.29461 D102 1.34667 -0.00003 0.00057 0.00014 0.00071 1.34738 D103 -2.80590 -0.00005 0.00091 0.00018 0.00109 -2.80481 D104 -0.70626 -0.00003 0.00052 0.00008 0.00060 -0.70567 D105 -0.80078 -0.00000 0.00099 0.00007 0.00107 -0.79971 D106 1.32983 -0.00003 0.00133 0.00012 0.00145 1.33128 D107 -2.85372 -0.00000 0.00094 0.00001 0.00096 -2.85276 D108 2.23494 -0.00004 -0.00254 -0.00015 -0.00270 2.23225 D109 -1.93091 -0.00004 -0.00237 -0.00020 -0.00257 -1.93348 D110 0.09458 -0.00004 -0.00255 -0.00008 -0.00263 0.09195 D111 2.78925 -0.00000 0.00007 -0.00030 -0.00023 2.78902 D112 0.65562 0.00000 0.00004 -0.00036 -0.00032 0.65530 D113 -1.43476 -0.00001 -0.00023 -0.00035 -0.00057 -1.43534 D114 -1.43941 0.00001 0.00029 -0.00039 -0.00010 -1.43951 D115 2.71015 0.00002 0.00026 -0.00045 -0.00019 2.70996 D116 0.61977 0.00001 -0.00001 -0.00043 -0.00044 0.61932 D117 0.71163 -0.00001 0.00023 -0.00040 -0.00017 0.71146 D118 -1.42199 -0.00000 0.00020 -0.00046 -0.00027 -1.42226 D119 2.77081 -0.00001 -0.00007 -0.00045 -0.00052 2.77029 D120 1.24638 -0.00003 -0.00023 -0.00091 -0.00114 1.24523 D121 -0.92905 -0.00003 -0.00038 -0.00067 -0.00105 -0.93010 D122 -2.93352 -0.00003 -0.00026 -0.00084 -0.00110 -2.93463 D123 1.94642 -0.00001 -0.00156 -0.00038 -0.00194 1.94448 D124 -0.14883 -0.00001 -0.00109 -0.00053 -0.00162 -0.15045 D125 -2.27318 -0.00001 -0.00133 -0.00029 -0.00163 -2.27481 D126 -2.22368 0.00000 -0.00118 -0.00031 -0.00149 -2.22517 D127 1.96425 0.00000 -0.00071 -0.00046 -0.00116 1.96308 D128 -0.16010 -0.00000 -0.00096 -0.00022 -0.00117 -0.16128 D129 -0.18490 -0.00003 -0.00135 -0.00034 -0.00169 -0.18659 D130 -2.28015 -0.00002 -0.00088 -0.00049 -0.00137 -2.28152 D131 1.87868 -0.00003 -0.00112 -0.00025 -0.00138 1.87731 D132 1.51063 0.00001 0.00037 -0.00045 -0.00008 1.51055 D133 -0.68618 0.00002 0.00012 -0.00048 -0.00036 -0.68654 D134 -2.64057 0.00003 0.00024 -0.00044 -0.00020 -2.64077 D135 0.95356 0.00001 -0.00181 0.00001 -0.00180 0.95176 D136 3.06862 -0.00001 -0.00147 -0.00010 -0.00157 3.06705 D137 -1.07909 -0.00004 -0.00204 -0.00004 -0.00208 -1.08117 D138 -1.19213 0.00000 -0.00225 0.00010 -0.00215 -1.19428 D139 0.92293 -0.00002 -0.00191 -0.00001 -0.00192 0.92101 D140 3.05840 -0.00005 -0.00247 0.00005 -0.00243 3.05598 D141 3.02346 -0.00001 -0.00200 0.00003 -0.00196 3.02150 D142 -1.14466 -0.00003 -0.00166 -0.00008 -0.00174 -1.14639 D143 0.99081 -0.00006 -0.00222 -0.00002 -0.00225 0.98857 D144 -2.06111 -0.00003 -0.00069 0.00016 -0.00053 -2.06164 D145 -0.01594 -0.00000 -0.00062 0.00014 -0.00048 -0.01642 D146 2.13104 -0.00003 -0.00080 0.00015 -0.00065 2.13039 D147 -2.71655 -0.00001 0.00081 0.00010 0.00091 -2.71564 D148 1.45456 0.00000 0.00090 0.00010 0.00100 1.45556 D149 -0.66363 0.00003 0.00059 0.00005 0.00064 -0.66299 D150 1.44533 0.00001 0.00066 0.00003 0.00068 1.44601 D151 -0.66675 0.00002 0.00075 0.00003 0.00077 -0.66597 D152 -2.78494 0.00004 0.00044 -0.00002 0.00042 -2.78452 D153 -0.58610 0.00001 0.00090 0.00011 0.00101 -0.58509 D154 -2.69818 0.00002 0.00099 0.00011 0.00110 -2.69708 D155 1.46681 0.00005 0.00068 0.00007 0.00075 1.46756 D156 -1.39010 -0.00000 -0.00122 -0.00028 -0.00150 -1.39160 D157 0.63986 0.00001 -0.00114 -0.00023 -0.00137 0.63849 D158 2.77220 -0.00003 -0.00152 -0.00026 -0.00178 2.77042 D159 -3.01070 -0.00004 0.00576 0.00012 0.00588 -3.00482 D160 0.42091 -0.00004 0.00316 0.00001 0.00316 0.42407 D161 -0.84877 -0.00003 0.00575 0.00019 0.00594 -0.84283 D162 2.58284 -0.00003 0.00315 0.00008 0.00322 2.58607 D163 1.18914 -0.00003 0.00590 0.00022 0.00613 1.19526 D164 -1.66244 -0.00003 0.00330 0.00011 0.00341 -1.65903 D165 1.67893 -0.00003 0.00026 0.00023 0.00049 1.67942 D166 -0.38330 -0.00000 0.00042 0.00019 0.00062 -0.38269 D167 -2.55187 -0.00008 0.00029 0.00019 0.00048 -2.55138 D168 3.10450 0.00002 0.00158 -0.00022 0.00136 3.10586 D169 -0.09580 0.00002 0.00221 -0.00006 0.00215 -0.09365 D170 -1.07716 0.00000 0.00105 -0.00006 0.00099 -1.07617 D171 2.00572 0.00001 0.00167 0.00011 0.00178 2.00750 D172 1.02345 -0.00000 0.00117 -0.00024 0.00093 1.02438 D173 -2.17685 0.00000 0.00179 -0.00007 0.00172 -2.17512 D174 1.73539 -0.00002 0.00112 0.00042 0.00153 1.73692 D175 -0.29770 -0.00001 0.00127 0.00027 0.00154 -0.29616 D176 -2.50300 0.00001 0.00125 0.00046 0.00171 -2.50129 D177 2.72344 -0.00010 -0.00251 -0.00000 -0.00251 2.72093 D178 0.67429 -0.00009 -0.00251 0.00003 -0.00248 0.67182 D179 -1.48448 -0.00009 -0.00191 0.00006 -0.00185 -1.48633 D180 -2.07044 -0.00007 -0.00414 -0.00066 -0.00480 -2.07525 D181 -0.00372 -0.00010 -0.00432 -0.00062 -0.00494 -0.00866 D182 2.12221 -0.00015 -0.00381 -0.00058 -0.00439 2.11782 D183 2.74679 0.00000 0.00021 -0.00011 0.00010 2.74689 D184 0.51267 -0.00000 -0.00013 -0.00017 -0.00030 0.51237 D185 -1.69494 -0.00001 -0.00007 -0.00016 -0.00023 -1.69517 D186 -1.55136 -0.00004 0.00564 0.00087 0.00651 -1.54484 D187 0.67507 -0.00003 0.00569 0.00089 0.00658 0.68165 D188 2.88662 -0.00002 0.00556 0.00084 0.00640 2.89302 D189 1.26345 0.00001 0.00299 -0.00054 0.00245 1.26590 D190 -0.98418 -0.00002 0.00263 -0.00049 0.00214 -0.98204 D191 -2.83654 -0.00000 0.00268 -0.00063 0.00205 -2.83449 D192 -0.41432 -0.00011 -0.01474 -0.00498 -0.01972 -0.43404 D193 -2.69321 -0.00010 -0.01438 -0.00500 -0.01939 -2.71260 D194 1.72928 -0.00009 -0.01494 -0.00500 -0.01995 1.70933 D195 -3.04004 0.00002 0.00046 -0.00016 0.00030 -3.03974 D196 -1.17218 0.00002 0.00038 -0.00015 0.00023 -1.17195 D197 1.04149 0.00002 0.00054 -0.00015 0.00039 1.04188 D198 1.72100 -0.00003 0.00232 0.00003 0.00235 1.72335 D199 -0.56618 -0.00006 0.00197 0.00007 0.00204 -0.56414 D200 -2.75731 -0.00007 0.00198 0.00000 0.00198 -2.75533 D201 2.76033 -0.00009 0.00060 -0.00014 0.00045 2.76079 D202 0.49472 -0.00011 0.00067 -0.00023 0.00044 0.49516 D203 -1.73104 -0.00011 0.00085 0.00003 0.00087 -1.73017 D204 -2.65631 -0.00001 -0.00285 -0.00059 -0.00344 -2.65976 D205 -0.44892 -0.00003 -0.00288 -0.00067 -0.00356 -0.45248 D206 1.71979 -0.00004 -0.00264 -0.00061 -0.00325 1.71654 D207 -3.02546 -0.00010 0.00215 0.00057 0.00271 -3.02274 D208 -0.82685 -0.00009 0.00287 0.00079 0.00366 -0.82319 D209 1.45875 -0.00014 0.00317 0.00072 0.00389 1.46264 Item Value Threshold Converged? Maximum Force 0.000245 0.002500 YES RMS Force 0.000039 0.001667 YES Maximum Displacement 0.035989 0.010000 NO RMS Displacement 0.005754 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.113777 -4.307788 -4.024396 2 1 0 -1.781017 -0.672024 1.284700 3 1 0 7.452847 0.518446 3.361919 4 1 0 5.239174 0.855745 2.407341 5 1 0 6.098935 -1.582711 -0.895514 6 1 0 9.150872 -0.215131 1.573790 7 1 0 8.579814 -1.631389 2.431204 8 1 0 -5.730650 1.326177 0.940532 9 1 0 2.852951 0.880028 2.552396 10 1 0 -4.029428 -0.317889 1.365233 11 1 0 3.488920 -1.371628 1.996142 12 1 0 -4.890109 1.883923 -1.676908 13 1 0 1.872391 1.163910 -0.327657 14 1 0 -4.387794 -1.407459 -1.473829 15 1 0 4.122125 -0.714255 -0.710655 16 1 0 -4.294675 3.374040 0.193036 17 1 0 -3.181522 2.161393 0.876415 18 1 0 3.267582 3.304343 1.298215 19 1 0 1.522004 3.013034 1.533158 20 1 0 1.874151 -4.395253 -2.044918 21 1 0 1.833883 -3.289071 -0.704251 22 1 0 10.403421 -2.980469 -0.667257 23 1 0 10.265176 -1.885770 0.648933 24 1 0 -7.252556 0.105445 -0.141487 25 1 0 0.405581 0.701815 1.353678 26 1 0 1.305144 -1.559970 0.736241 27 6 0 -1.737221 -3.836376 -3.119054 28 6 0 -1.630443 -1.364235 0.469887 29 6 0 -0.759270 -2.756509 -0.895925 30 6 0 -2.035222 -2.499321 -1.393246 31 6 0 0.056984 -3.609522 -1.674849 32 6 0 7.195364 0.026139 2.428684 33 6 0 5.970242 0.217775 1.925935 34 6 0 6.445144 -1.146580 0.035400 35 6 0 7.705358 -1.400151 0.454695 36 6 0 8.517135 -2.278644 -0.420941 37 6 0 8.245811 -0.825928 1.754209 38 6 0 -5.440469 0.728395 0.064630 39 6 0 2.330694 0.486077 1.667047 40 6 0 -4.658784 -0.541114 0.497354 41 6 0 3.068142 -0.779228 1.172621 42 6 0 -4.395530 1.458291 -0.799275 43 6 0 2.558921 1.441311 0.484419 44 6 0 -3.803574 -0.852120 -0.735190 45 6 0 4.189757 -0.204403 0.255745 46 6 0 -3.625117 2.544303 -0.048494 47 6 0 2.360283 2.902488 0.840808 48 7 0 -2.587091 -3.005511 -2.498332 49 7 0 -0.479750 -4.155254 -2.786640 50 7 0 -0.534035 -2.043134 0.272459 51 7 0 -2.602662 -1.597194 -0.493937 52 7 0 5.546199 -0.363834 0.722302 53 7 0 1.335023 -3.901580 -1.346693 54 7 0 9.808902 -2.518818 0.008037 55 8 0 -7.090873 -3.204208 1.905840 56 8 0 -5.898127 -1.413388 3.223456 57 8 0 -1.153034 1.530330 -2.311150 58 8 0 1.256562 5.610952 -1.607337 59 8 0 8.087653 -2.807092 -1.446303 60 8 0 -7.766178 -0.712923 1.516721 61 8 0 -0.727942 1.721397 0.282972 62 8 0 0.099833 5.048628 0.693429 63 8 0 -3.460108 0.447399 -1.251018 64 8 0 3.910057 1.196040 0.101070 65 8 0 -6.548975 0.426883 -0.743237 66 8 0 0.983535 0.258370 2.006478 67 8 0 2.217007 -1.562082 0.359817 68 8 0 -5.450984 -1.697133 0.791582 69 8 0 -2.592426 3.103655 -0.879682 70 8 0 2.111708 3.695256 -0.353985 71 8 0 -0.198656 3.598666 -1.464295 72 15 0 -6.665813 -1.662146 1.834451 73 15 0 -1.145905 2.397381 -0.975087 74 15 0 0.776892 4.542409 -0.515644 75 1 0 -7.842794 -3.392645 1.318985 76 1 0 -6.505469 -1.146458 3.934378 77 1 0 -1.911097 0.905338 -2.271552 78 1 0 0.720547 6.419038 -1.545680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809611 0.0299892 0.0251184 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.5347342301 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65161464 A.U. after 9 cycles Convg = 0.7803D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000238536 RMS 0.000035040 Step number 100 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.25D+00 RLast= 4.26D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.83767 0.00112 0.00181 0.00241 0.00271 Eigenvalues --- 0.00368 0.00398 0.00530 0.00715 0.00794 Eigenvalues --- 0.00906 0.00947 0.01112 0.01148 0.01321 Eigenvalues --- 0.01428 0.01489 0.01717 0.01837 0.01975 Eigenvalues --- 0.02074 0.02142 0.02221 0.02231 0.02271 Eigenvalues --- 0.02339 0.02357 0.02478 0.02496 0.02610 Eigenvalues --- 0.02633 0.02663 0.02740 0.02862 0.02957 Eigenvalues --- 0.03068 0.03180 0.03320 0.03529 0.03729 Eigenvalues --- 0.03819 0.03998 0.04058 0.04213 0.04414 Eigenvalues --- 0.04565 0.04861 0.04890 0.04909 0.05018 Eigenvalues --- 0.05051 0.05193 0.05330 0.05375 0.05494 Eigenvalues --- 0.05675 0.05690 0.05744 0.05815 0.05873 Eigenvalues --- 0.06042 0.06069 0.06212 0.06337 0.06397 Eigenvalues --- 0.06661 0.07045 0.07116 0.07162 0.07645 Eigenvalues --- 0.08102 0.08421 0.08544 0.08771 0.08889 Eigenvalues --- 0.10006 0.10447 0.11092 0.11120 0.11904 Eigenvalues --- 0.12007 0.12112 0.12836 0.13366 0.14172 Eigenvalues --- 0.14353 0.14631 0.14775 0.15170 0.15265 Eigenvalues --- 0.15415 0.15596 0.15735 0.15889 0.15933 Eigenvalues --- 0.15977 0.15984 0.15998 0.16001 0.16021 Eigenvalues --- 0.16068 0.16109 0.16186 0.16528 0.16574 Eigenvalues --- 0.16881 0.17130 0.17313 0.17860 0.18596 Eigenvalues --- 0.19055 0.19141 0.19943 0.20028 0.20490 Eigenvalues --- 0.20664 0.21019 0.21250 0.21549 0.21880 Eigenvalues --- 0.22118 0.22327 0.22766 0.23130 0.23430 Eigenvalues --- 0.23494 0.23673 0.24023 0.24571 0.24887 Eigenvalues --- 0.24984 0.25101 0.25153 0.25229 0.25380 Eigenvalues --- 0.25636 0.25848 0.26308 0.26851 0.27179 Eigenvalues --- 0.27710 0.27948 0.28196 0.29122 0.29538 Eigenvalues --- 0.30137 0.33737 0.33906 0.33984 0.34079 Eigenvalues --- 0.34128 0.34200 0.34242 0.34278 0.34294 Eigenvalues --- 0.34324 0.34348 0.34391 0.34464 0.34504 Eigenvalues --- 0.34588 0.34753 0.36562 0.36689 0.37342 Eigenvalues --- 0.38369 0.38641 0.39592 0.39859 0.40076 Eigenvalues --- 0.40780 0.41540 0.42734 0.43065 0.43781 Eigenvalues --- 0.44217 0.44356 0.45263 0.47878 0.48420 Eigenvalues --- 0.48571 0.48730 0.49349 0.50276 0.50747 Eigenvalues --- 0.50905 0.51150 0.51273 0.51771 0.52631 Eigenvalues --- 0.53090 0.53347 0.53525 0.54616 0.55406 Eigenvalues --- 0.55527 0.55734 0.56907 0.56998 0.57643 Eigenvalues --- 0.60556 0.61015 0.61175 0.61696 0.62310 Eigenvalues --- 0.62942 0.65652 0.69607 0.71503 0.75919 Eigenvalues --- 0.76706 0.76833 0.77528 0.80747 0.87010 Eigenvalues --- 0.92645 0.94023 0.94403 0.95198 0.98627 Eigenvalues --- 0.99445 0.99619 1.00085 1.00846 1.00975 Eigenvalues --- 1.66059 5.20591 19.447581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.837669 Eigenvector: 1 R1 0.01027 R2 0.00332 R3 0.01528 R4 0.01709 R5 0.00574 R6 -0.00014 R7 -0.00303 R8 -0.00977 R9 0.02068 R10 0.00328 R11 -0.00688 R12 0.00581 R13 -0.00096 R14 -0.00038 R15 0.00223 R16 0.00174 R17 -0.00625 R18 0.00388 R19 0.00143 R20 0.00327 R21 0.01428 R22 0.02322 R23 0.02648 R24 -0.00643 R25 0.02121 R26 0.01272 R27 -0.00279 R28 -0.00872 R29 -0.00030 R30 -0.00033 R31 -0.00515 R32 0.02315 R33 0.02218 R34 -0.00689 R35 0.02666 R36 0.00167 R37 -0.02383 R38 -0.00977 R39 -0.00703 R40 0.01413 R41 0.01042 R42 0.00455 R43 0.00398 R44 -0.00687 R45 0.02527 R46 -0.00445 R47 -0.02501 R48 0.01325 R49 0.01179 R50 0.02404 R51 -0.01165 R52 0.06785 R53 -0.01387 R54 0.00530 R55 -0.00743 R56 -0.03857 R57 0.00775 R58 0.01287 R59 0.03369 R60 0.01886 R61 -0.00043 R62 0.02018 R63 -0.00457 R64 0.00518 R65 0.05271 R66 -0.04199 R67 0.02818 R68 0.01314 R69 0.02280 R70 0.01957 R71 -0.00506 R72 -0.00833 R73 0.02336 R74 0.01820 R75 0.00462 R76 -0.00559 R77 0.00759 R78 -0.05547 R79 -0.01290 R80 0.01621 R81 -0.06729 R82 -0.07350 A1 0.00172 A2 0.00177 A3 -0.00275 A4 0.00730 A5 -0.01451 A6 0.00831 A7 -0.01622 A8 -0.01032 A9 0.02902 A10 0.01389 A11 0.01059 A12 -0.02452 A13 0.00124 A14 0.02800 A15 -0.02938 A16 -0.00457 A17 -0.00230 A18 0.00697 A19 -0.01024 A20 -0.00267 A21 0.01330 A22 -0.02131 A23 0.02263 A24 -0.00122 A25 0.00131 A26 0.01438 A27 -0.01559 A28 -0.01798 A29 0.00988 A30 0.00829 A31 -0.00471 A32 0.00859 A33 0.00537 A34 -0.00141 A35 0.00578 A36 -0.01290 A37 0.00949 A38 0.01316 A39 -0.00658 A40 0.00334 A41 -0.02108 A42 0.00281 A43 -0.01515 A44 -0.01999 A45 0.05081 A46 0.01101 A47 -0.00271 A48 -0.02895 A49 -0.01115 A50 -0.02164 A51 -0.00605 A52 0.02235 A53 0.02823 A54 -0.01278 A55 -0.00048 A56 0.01082 A57 0.00199 A58 0.02592 A59 -0.02936 A60 -0.00799 A61 -0.00759 A62 -0.02792 A63 0.01523 A64 -0.00077 A65 -0.00150 A66 0.02487 A67 0.01320 A68 0.02066 A69 0.00078 A70 0.01086 A71 -0.00733 A72 -0.03908 A73 0.02375 A74 -0.01477 A75 -0.02771 A76 -0.07076 A77 -0.00625 A78 0.09793 A79 0.02403 A80 0.01960 A81 -0.01433 A82 -0.00357 A83 -0.02516 A84 -0.00156 A85 0.00583 A86 -0.01591 A87 -0.05933 A88 0.00784 A89 0.01374 A90 0.04393 A91 -0.00710 A92 -0.02516 A93 0.06833 A94 0.08303 A95 -0.02034 A96 -0.09975 A97 0.00112 A98 0.00449 A99 0.00258 A100 -0.01199 A101 0.03927 A102 -0.02438 A103 -0.02033 A104 -0.03635 A105 0.05888 A106 0.01491 A107 -0.00286 A108 0.03082 A109 0.01215 A110 0.01297 A111 0.00261 A112 -0.01168 A113 0.00429 A114 0.02186 A115 0.01908 A116 -0.00336 A117 0.03039 A118 -0.01183 A119 0.03886 A120 -0.09822 A121 0.03728 A122 0.07417 A123 -0.04040 A124 -0.10611 A125 -0.02577 A126 -0.00729 A127 0.02405 A128 0.03227 A129 -0.02466 A130 -0.00292 A131 0.03353 A132 -0.06060 A133 0.01790 A134 0.03471 A135 -0.07554 A136 0.04844 A137 0.00312 A138 0.04653 A139 0.06991 A140 0.00446 A141 0.02424 A142 -0.15186 D1 -0.02333 D2 0.03897 D3 0.02933 D4 -0.03277 D5 -0.01843 D6 0.04906 D7 0.03833 D8 0.03106 D9 -0.02777 D10 -0.03503 D11 -0.01621 D12 -0.00897 D13 0.02876 D14 0.03600 D15 0.02393 D16 0.04553 D17 -0.03154 D18 -0.00994 D19 -0.05223 D20 0.00069 D21 -0.01299 D22 -0.02165 D23 -0.00627 D24 0.01200 D25 0.00084 D26 0.01911 D27 -0.00250 D28 -0.02304 D29 -0.06569 D30 0.02456 D31 -0.04394 D32 0.04630 D33 -0.00120 D34 0.01642 D35 -0.00913 D36 0.00849 D37 -0.02310 D38 -0.02467 D39 -0.02710 D40 -0.01519 D41 -0.01675 D42 -0.01919 D43 0.02034 D44 0.06674 D45 0.00406 D46 0.05046 D47 -0.01827 D48 -0.02932 D49 0.00076 D50 -0.01029 D51 0.01533 D52 -0.02784 D53 -0.00309 D54 -0.04626 D55 -0.01338 D56 -0.00736 D57 -0.00208 D58 0.00394 D59 0.01415 D60 0.01312 D61 0.01985 D62 0.00229 D63 0.00126 D64 0.00799 D65 -0.02751 D66 0.02735 D67 -0.03339 D68 0.02147 D69 -0.02026 D70 -0.00214 D71 -0.01605 D72 0.00103 D73 0.01915 D74 0.00524 D75 -0.00286 D76 0.01526 D77 0.00136 D78 0.00115 D79 -0.04152 D80 -0.01207 D81 -0.01766 D82 -0.06032 D83 -0.03088 D84 0.00342 D85 -0.03925 D86 -0.00981 D87 0.04114 D88 0.03229 D89 0.02695 D90 -0.00087 D91 -0.02967 D92 -0.02128 D93 -0.02378 D94 -0.05258 D95 -0.04420 D96 -0.05312 D97 -0.08192 D98 -0.07353 D99 0.03903 D100 0.08229 D101 0.03586 D102 0.05831 D103 0.10157 D104 0.05514 D105 0.06969 D106 0.11295 D107 0.06652 D108 0.17972 D109 0.19504 D110 0.18674 D111 0.02732 D112 0.08070 D113 0.00280 D114 0.01675 D115 0.07013 D116 -0.00777 D117 0.05532 D118 0.10870 D119 0.03079 D120 0.00656 D121 0.00541 D122 -0.03043 D123 0.05068 D124 0.00941 D125 0.03307 D126 0.07118 D127 0.02991 D128 0.05356 D129 0.04682 D130 0.00555 D131 0.02921 D132 -0.06169 D133 -0.04048 D134 -0.05233 D135 -0.08707 D136 -0.08539 D137 -0.03097 D138 -0.05523 D139 -0.05355 D140 0.00087 D141 -0.06993 D142 -0.06825 D143 -0.01383 D144 0.02626 D145 0.02425 D146 0.03667 D147 -0.08657 D148 -0.11523 D149 -0.07895 D150 -0.12601 D151 -0.15468 D152 -0.11840 D153 -0.09742 D154 -0.12609 D155 -0.08981 D156 -0.01937 D157 -0.00762 D158 -0.01978 D159 0.09051 D160 0.07793 D161 0.06033 D162 0.04775 D163 0.07792 D164 0.06534 D165 0.00686 D166 -0.00427 D167 0.03102 D168 -0.07600 D169 -0.03079 D170 -0.03249 D171 0.01272 D172 -0.06920 D173 -0.02399 D174 -0.02131 D175 -0.02829 D176 -0.00674 D177 0.01916 D178 0.03774 D179 -0.01139 D180 0.03977 D181 0.05910 D182 0.08449 D183 -0.00232 D184 -0.01887 D185 -0.02864 D186 0.10519 D187 0.09701 D188 0.09456 D189 0.00722 D190 -0.01255 D191 -0.05577 D192 0.04409 D193 -0.00331 D194 0.12773 D195 -0.13604 D196 -0.16366 D197 -0.14314 D198 -0.01468 D199 -0.03560 D200 0.00382 D201 -0.13550 D202 -0.18317 D203 -0.08350 D204 -0.18122 D205 -0.16843 D206 -0.13443 D207 0.10936 D208 0.17144 D209 0.07422 Cosine: 0.245 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.63529 -1.92592 -0.96120 1.90549 -0.14794 DIIS coeff's: -0.89428 0.08988 0.63490 -0.38259 -0.09311 DIIS coeff's: 0.22021 -0.08072 Cosine: 0.881 > 0.500 Length: 1.585 GDIIS step was calculated using 12 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00600524 RMS(Int)= 0.00003496 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05596 0.00001 -0.00000 0.00000 0.00000 2.05596 R2 2.04034 0.00001 0.00001 -0.00000 0.00001 2.04035 R3 2.05241 0.00001 0.00003 -0.00001 0.00002 2.05244 R4 2.04686 0.00001 -0.00002 0.00000 -0.00002 2.04684 R5 2.04987 0.00001 0.00005 -0.00001 0.00004 2.04991 R6 2.09134 -0.00001 -0.00001 -0.00003 -0.00004 2.09130 R7 2.08611 0.00002 0.00008 0.00000 0.00008 2.08619 R8 2.07763 0.00001 0.00003 -0.00001 0.00002 2.07765 R9 2.08024 0.00001 0.00002 -0.00001 0.00001 2.08025 R10 2.06934 0.00000 -0.00005 0.00003 -0.00001 2.06933 R11 2.07541 -0.00000 -0.00001 0.00000 -0.00001 2.07540 R12 2.06665 0.00000 -0.00001 -0.00001 -0.00001 2.06663 R13 2.07676 -0.00001 -0.00005 -0.00000 -0.00005 2.07670 R14 2.06604 -0.00000 -0.00001 -0.00001 -0.00002 2.06601 R15 2.06876 -0.00000 0.00001 -0.00001 -0.00000 2.06876 R16 2.06587 0.00001 0.00003 -0.00003 -0.00001 2.06586 R17 2.06910 0.00001 -0.00001 0.00003 0.00002 2.06912 R18 2.06482 -0.00000 -0.00000 -0.00000 -0.00000 2.06482 R19 2.06515 -0.00000 0.00005 0.00000 0.00005 2.06520 R20 1.91030 0.00002 0.00008 0.00000 0.00008 1.91038 R21 1.92415 0.00003 0.00006 -0.00002 0.00004 1.92418 R22 1.91096 -0.00002 0.00001 -0.00003 -0.00002 1.91094 R23 1.90823 -0.00003 0.00002 -0.00005 -0.00003 1.90820 R24 1.85198 0.00001 -0.00001 -0.00003 -0.00004 1.85195 R25 1.84848 -0.00000 -0.00005 0.00003 -0.00002 1.84846 R26 1.86423 -0.00001 -0.00024 -0.00000 -0.00024 1.86398 R27 2.53386 0.00001 -0.00000 -0.00001 -0.00001 2.53385 R28 2.53069 0.00001 0.00002 0.00001 0.00003 2.53072 R29 2.46534 -0.00003 -0.00004 -0.00001 -0.00005 2.46529 R30 2.62423 0.00003 0.00019 0.00000 0.00019 2.62442 R31 2.63312 0.00001 -0.00001 0.00000 -0.00001 2.63311 R32 2.67289 -0.00003 -0.00009 -0.00001 -0.00010 2.67279 R33 2.62172 -0.00002 -0.00009 0.00002 -0.00006 2.62166 R34 2.52263 -0.00000 0.00002 -0.00001 0.00000 2.52263 R35 2.63519 0.00000 0.00002 -0.00003 -0.00002 2.63517 R36 2.55077 0.00001 -0.00005 -0.00001 -0.00006 2.55071 R37 2.55384 0.00001 0.00028 0.00001 0.00028 2.55412 R38 2.52857 -0.00000 0.00001 -0.00001 -0.00000 2.52856 R39 2.85616 0.00001 0.00002 -0.00001 0.00001 2.85617 R40 2.65021 -0.00002 0.00008 -0.00002 0.00006 2.65027 R41 2.55515 -0.00001 -0.00005 0.00005 0.00000 2.55515 R42 2.59975 0.00001 -0.00005 -0.00001 -0.00006 2.59969 R43 2.80130 0.00008 0.00016 0.00004 0.00021 2.80151 R44 2.87248 -0.00001 0.00000 -0.00001 -0.00001 2.87247 R45 2.61190 -0.00023 -0.00038 -0.00001 -0.00039 2.61151 R46 2.32604 0.00002 0.00009 -0.00003 0.00006 2.32610 R47 2.93360 0.00004 0.00001 0.00007 0.00007 2.93368 R48 2.90980 -0.00001 -0.00008 0.00001 -0.00007 2.90973 R49 2.65394 -0.00001 -0.00002 -0.00001 -0.00004 2.65390 R50 2.92101 -0.00001 -0.00026 0.00002 -0.00025 2.92076 R51 2.90500 0.00003 0.00001 0.00004 0.00005 2.90505 R52 2.66036 0.00003 0.00009 0.00001 0.00010 2.66046 R53 2.89521 0.00000 0.00006 -0.00007 -0.00001 2.89521 R54 2.70603 -0.00010 -0.00015 -0.00005 -0.00020 2.70583 R55 2.94525 0.00002 0.00005 -0.00006 -0.00001 2.94524 R56 2.67110 0.00006 0.00023 0.00003 0.00026 2.67136 R57 2.88864 -0.00005 0.00008 -0.00003 0.00005 2.88869 R58 2.73912 -0.00002 0.00009 -0.00006 0.00003 2.73915 R59 2.86685 0.00004 0.00029 -0.00005 0.00023 2.86708 R60 2.69422 -0.00001 0.00008 -0.00001 0.00008 2.69430 R61 2.70932 -0.00002 -0.00015 0.00010 -0.00005 2.70927 R62 2.72068 -0.00000 0.00022 -0.00005 0.00017 2.72085 R63 2.72739 -0.00004 -0.00006 0.00010 0.00004 2.72743 R64 2.71450 0.00004 -0.00024 0.00008 -0.00016 2.71434 R65 2.71897 -0.00010 -0.00002 -0.00003 -0.00005 2.71892 R66 2.75006 0.00009 -0.00040 0.00007 -0.00032 2.74974 R67 3.02576 0.00004 0.00008 0.00003 0.00011 3.02587 R68 1.83731 0.00002 0.00003 -0.00000 0.00002 1.83733 R69 3.03568 0.00001 0.00003 -0.00002 0.00000 3.03568 R70 1.83753 0.00001 -0.00000 0.00001 0.00001 1.83754 R71 3.00989 -0.00001 0.00003 0.00002 0.00004 3.00993 R72 1.85813 -0.00002 0.00006 0.00001 0.00007 1.85820 R73 3.02572 -0.00000 -0.00001 -0.00004 -0.00004 3.02568 R74 1.83617 0.00001 0.00003 0.00001 0.00004 1.83621 R75 2.81105 -0.00001 -0.00005 -0.00001 -0.00006 2.81098 R76 2.81205 -0.00004 -0.00009 -0.00003 -0.00012 2.81193 R77 2.78792 0.00000 0.00002 -0.00002 0.00000 2.78792 R78 3.02628 0.00011 0.00010 0.00006 0.00016 3.02644 R79 3.04730 -0.00007 -0.00017 0.00004 -0.00013 3.04716 R80 3.00314 0.00005 -0.00014 -0.00004 -0.00018 3.00296 R81 3.03517 0.00002 0.00090 0.00001 0.00091 3.03608 R82 3.12936 -0.00006 0.00005 0.00018 0.00023 3.12959 A1 2.02010 -0.00001 -0.00001 0.00000 -0.00000 2.02010 A2 2.01349 -0.00000 0.00002 0.00000 0.00002 2.01351 A3 2.24950 0.00001 -0.00001 -0.00001 -0.00001 2.24949 A4 2.17127 -0.00000 -0.00014 -0.00002 -0.00016 2.17112 A5 2.13376 -0.00001 0.00010 -0.00002 0.00008 2.13384 A6 1.97800 0.00001 0.00004 0.00004 0.00008 1.97808 A7 2.02998 0.00001 0.00004 -0.00003 0.00001 2.02998 A8 1.93300 0.00003 0.00005 0.00002 0.00008 1.93308 A9 2.31882 -0.00004 -0.00008 0.00001 -0.00007 2.31875 A10 2.21936 -0.00001 -0.00005 0.00004 -0.00002 2.21934 A11 1.83574 -0.00002 0.00003 -0.00001 0.00003 1.83576 A12 2.22807 0.00003 0.00002 -0.00003 -0.00001 2.22806 A13 2.05776 -0.00000 0.00005 0.00002 0.00007 2.05783 A14 2.14404 -0.00002 -0.00005 -0.00001 -0.00006 2.14398 A15 2.08136 0.00003 -0.00000 -0.00001 -0.00002 2.08135 A16 2.06575 0.00001 0.00004 -0.00004 -0.00000 2.06575 A17 2.06488 -0.00000 0.00002 -0.00001 0.00001 2.06489 A18 2.15246 -0.00001 -0.00005 0.00005 -0.00001 2.15245 A19 2.13571 -0.00001 -0.00005 0.00001 -0.00004 2.13566 A20 2.00604 -0.00000 0.00004 -0.00001 0.00003 2.00608 A21 2.14113 0.00001 0.00001 -0.00001 -0.00001 2.14113 A22 2.08081 -0.00001 -0.00019 0.00009 -0.00010 2.08071 A23 2.03611 0.00000 0.00015 -0.00008 0.00006 2.03617 A24 2.16625 0.00000 0.00004 -0.00000 0.00004 2.16629 A25 2.02456 -0.00001 -0.00003 0.00000 -0.00003 2.02453 A26 2.12427 -0.00000 -0.00003 0.00001 -0.00002 2.12424 A27 2.13431 0.00001 0.00006 -0.00001 0.00005 2.13436 A28 2.01689 0.00000 0.00006 0.00000 0.00007 2.01696 A29 2.15966 -0.00002 -0.00016 0.00002 -0.00014 2.15952 A30 2.10603 0.00002 0.00009 -0.00002 0.00007 2.10610 A31 1.82889 0.00000 0.00004 0.00000 0.00005 1.82894 A32 1.90709 -0.00000 -0.00004 0.00002 -0.00002 1.90707 A33 1.93895 -0.00000 -0.00010 -0.00003 -0.00013 1.93882 A34 1.92618 -0.00000 -0.00010 0.00003 -0.00008 1.92610 A35 1.93503 0.00001 0.00015 0.00003 0.00017 1.93520 A36 1.92556 0.00000 0.00004 -0.00004 -0.00000 1.92556 A37 1.93421 -0.00002 -0.00016 -0.00006 -0.00022 1.93399 A38 1.94804 0.00001 -0.00013 -0.00006 -0.00019 1.94785 A39 1.94624 -0.00000 -0.00004 -0.00005 -0.00009 1.94616 A40 1.77453 -0.00004 0.00003 0.00003 0.00006 1.77459 A41 1.96299 0.00003 0.00014 0.00008 0.00022 1.96321 A42 1.89091 0.00002 0.00017 0.00007 0.00024 1.89114 A43 1.90060 0.00000 0.00020 -0.00000 0.00020 1.90080 A44 1.90278 -0.00000 0.00003 0.00010 0.00013 1.90291 A45 1.89437 -0.00000 0.00008 0.00004 0.00012 1.89449 A46 1.76374 0.00001 0.00020 -0.00007 0.00013 1.76387 A47 1.98368 -0.00003 -0.00043 -0.00004 -0.00046 1.98322 A48 2.01314 0.00002 -0.00006 -0.00002 -0.00008 2.01306 A49 1.92156 -0.00003 -0.00028 0.00007 -0.00020 1.92136 A50 1.93710 -0.00001 0.00006 0.00003 0.00009 1.93718 A51 1.89618 0.00002 0.00008 0.00011 0.00019 1.89638 A52 1.79551 0.00002 0.00045 0.00002 0.00047 1.79598 A53 2.02516 -0.00001 -0.00019 -0.00006 -0.00025 2.02491 A54 1.88623 0.00001 -0.00010 -0.00019 -0.00029 1.88595 A55 1.96544 0.00000 0.00033 -0.00007 0.00027 1.96571 A56 1.94372 -0.00001 0.00003 0.00001 0.00004 1.94376 A57 1.94244 -0.00001 -0.00022 0.00008 -0.00014 1.94230 A58 1.80246 -0.00001 0.00003 0.00003 0.00007 1.80253 A59 1.92839 -0.00001 -0.00009 -0.00007 -0.00016 1.92823 A60 1.87478 0.00004 -0.00008 0.00002 -0.00006 1.87472 A61 1.90480 0.00000 0.00005 0.00009 0.00014 1.90494 A62 1.92364 0.00004 0.00018 0.00007 0.00025 1.92389 A63 1.88933 0.00000 -0.00014 0.00002 -0.00013 1.88921 A64 1.98584 0.00000 -0.00002 -0.00011 -0.00012 1.98572 A65 1.85690 0.00004 0.00017 -0.00002 0.00015 1.85705 A66 1.90002 -0.00009 -0.00025 -0.00005 -0.00030 1.89971 A67 1.89534 0.00000 0.00015 -0.00011 0.00004 1.89538 A68 1.91231 -0.00002 0.00021 -0.00008 0.00014 1.91245 A69 1.92827 0.00000 -0.00006 0.00003 -0.00002 1.92825 A70 1.98049 0.00003 -0.00008 0.00013 0.00005 1.98054 A71 1.81383 -0.00000 0.00010 0.00008 0.00019 1.81402 A72 1.93151 -0.00001 -0.00034 -0.00005 -0.00039 1.93112 A73 1.92660 -0.00001 0.00005 0.00002 0.00007 1.92667 A74 1.87267 0.00003 0.00007 -0.00014 -0.00007 1.87260 A75 1.92187 0.00002 -0.00036 -0.00003 -0.00039 1.92148 A76 2.02382 0.00004 -0.00012 -0.00003 -0.00015 2.02367 A77 1.81128 -0.00000 0.00015 0.00004 0.00019 1.81147 A78 1.90661 -0.00007 0.00018 0.00016 0.00034 1.90695 A79 1.87873 -0.00001 -0.00010 0.00001 -0.00008 1.87865 A80 1.86710 0.00000 0.00011 -0.00015 -0.00004 1.86705 A81 1.92513 -0.00001 0.00021 -0.00012 0.00009 1.92522 A82 2.03246 0.00001 -0.00018 0.00006 -0.00012 2.03235 A83 1.85750 0.00000 -0.00002 0.00001 -0.00001 1.85749 A84 1.90234 -0.00000 -0.00001 0.00018 0.00017 1.90252 A85 1.90385 -0.00000 -0.00014 0.00003 -0.00011 1.90375 A86 1.91672 0.00005 0.00045 0.00007 0.00052 1.91724 A87 1.84643 0.00007 0.00014 0.00005 0.00019 1.84662 A88 1.95048 -0.00004 -0.00026 -0.00011 -0.00038 1.95010 A89 1.91045 -0.00001 -0.00006 -0.00001 -0.00007 1.91038 A90 1.93286 -0.00005 -0.00011 -0.00002 -0.00013 1.93273 A91 1.91190 0.00001 0.00007 0.00000 0.00007 1.91197 A92 1.92181 0.00002 -0.00031 0.00009 -0.00022 1.92158 A93 1.85999 -0.00003 -0.00002 0.00004 0.00002 1.86001 A94 1.92484 -0.00004 0.00026 0.00003 0.00029 1.92513 A95 1.91136 -0.00001 -0.00010 -0.00003 -0.00013 1.91123 A96 1.93283 0.00005 0.00008 -0.00013 -0.00004 1.93279 A97 1.93495 -0.00001 0.00003 -0.00001 0.00001 1.93497 A98 2.07323 -0.00000 -0.00003 0.00000 -0.00002 2.07320 A99 1.83236 -0.00001 -0.00002 -0.00005 -0.00006 1.83229 A100 1.84548 -0.00001 -0.00011 -0.00001 -0.00011 1.84537 A101 2.23449 -0.00006 0.00076 0.00006 0.00083 2.23532 A102 2.17550 0.00007 -0.00015 -0.00002 -0.00016 2.17534 A103 2.05659 -0.00001 -0.00002 -0.00001 -0.00004 2.05655 A104 2.11274 -0.00002 -0.00002 0.00007 0.00004 2.11278 A105 2.11247 0.00003 0.00009 -0.00006 0.00003 2.11250 A106 2.05814 -0.00001 -0.00071 0.00004 -0.00068 2.05746 A107 2.02882 -0.00001 -0.00042 -0.00003 -0.00045 2.02837 A108 2.07892 -0.00000 -0.00055 -0.00008 -0.00063 2.07828 A109 2.03128 -0.00001 -0.00012 0.00004 -0.00011 2.03117 A110 2.00593 0.00002 0.00019 -0.00003 0.00013 2.00606 A111 2.10638 0.00003 0.00016 0.00007 0.00021 2.10659 A112 1.94449 -0.00000 0.00002 -0.00004 -0.00003 1.94446 A113 1.95648 -0.00000 0.00040 0.00004 0.00043 1.95691 A114 1.89197 -0.00000 -0.00024 0.00007 -0.00017 1.89180 A115 1.92462 0.00001 0.00111 0.00028 0.00140 1.92602 A116 1.94323 -0.00001 0.00009 0.00006 0.00015 1.94338 A117 1.90001 -0.00001 0.00047 -0.00000 0.00046 1.90047 A118 1.85863 0.00004 -0.00003 0.00002 -0.00002 1.85861 A119 1.90834 0.00004 -0.00002 0.00007 0.00006 1.90839 A120 1.91345 0.00000 -0.00068 0.00021 -0.00047 1.91298 A121 2.13629 -0.00003 -0.00003 -0.00009 -0.00012 2.13617 A122 2.10336 -0.00024 -0.00028 0.00004 -0.00024 2.10312 A123 2.11458 -0.00017 0.00057 -0.00026 0.00031 2.11490 A124 2.21329 0.00006 -0.00185 -0.00010 -0.00195 2.21134 A125 1.81054 -0.00000 -0.00005 0.00002 -0.00003 1.81051 A126 2.01276 0.00002 -0.00005 -0.00001 -0.00006 2.01269 A127 1.78173 -0.00001 0.00016 -0.00004 0.00012 1.78185 A128 2.02570 -0.00000 0.00039 0.00008 0.00047 2.02617 A129 1.77618 0.00001 -0.00033 -0.00004 -0.00037 1.77581 A130 2.02193 -0.00001 -0.00016 -0.00002 -0.00018 2.02175 A131 2.05233 -0.00000 0.00019 0.00003 0.00022 2.05255 A132 1.85880 -0.00006 -0.00018 -0.00005 -0.00023 1.85857 A133 1.72571 0.00001 -0.00025 -0.00009 -0.00035 1.72536 A134 1.98329 0.00001 0.00034 -0.00007 0.00026 1.98356 A135 2.01708 -0.00004 -0.00024 0.00002 -0.00022 2.01687 A136 1.79208 0.00010 0.00005 0.00019 0.00024 1.79231 A137 2.05700 0.00000 0.00083 0.00031 0.00115 2.05815 A138 1.74516 0.00003 -0.00135 -0.00038 -0.00173 1.74343 A139 1.73779 -0.00000 0.00077 0.00014 0.00091 1.73870 A140 2.07718 -0.00000 0.00021 0.00010 0.00032 2.07749 A141 1.97651 0.00004 -0.00087 -0.00024 -0.00110 1.97541 A142 1.82274 -0.00008 0.00046 0.00005 0.00052 1.82325 D1 3.12508 0.00000 0.00025 0.00008 0.00033 3.12541 D2 -0.03175 -0.00001 0.00021 0.00006 0.00027 -0.03147 D3 -3.14126 -0.00000 0.00003 -0.00007 -0.00005 -3.14131 D4 0.01552 0.00001 0.00006 -0.00005 0.00001 0.01553 D5 -3.10474 0.00002 -0.00003 -0.00003 -0.00006 -3.10480 D6 0.01875 -0.00001 -0.00011 0.00006 -0.00005 0.01870 D7 3.10512 -0.00002 -0.00002 0.00011 0.00009 3.10520 D8 0.20815 -0.00000 -0.00221 -0.00006 -0.00227 0.20588 D9 -0.01881 0.00000 0.00006 0.00002 0.00008 -0.01873 D10 -2.91578 0.00002 -0.00213 -0.00014 -0.00228 -2.91805 D11 0.04388 0.00001 -0.00037 -0.00008 -0.00045 0.04343 D12 -3.09178 0.00001 -0.00028 0.00004 -0.00025 -3.09203 D13 3.13621 -0.00001 -0.00017 0.00002 -0.00015 3.13606 D14 0.00055 -0.00001 -0.00009 0.00014 0.00005 0.00060 D15 -0.05814 -0.00001 0.00062 0.00009 0.00070 -0.05743 D16 3.09117 -0.00002 0.00108 -0.00008 0.00101 3.09218 D17 -3.13687 0.00001 0.00036 -0.00004 0.00032 -3.13655 D18 0.01244 0.00001 0.00083 -0.00021 0.00062 0.01306 D19 -0.01162 0.00001 0.00012 -0.00012 0.00000 -0.01162 D20 3.06972 -0.00001 0.00037 -0.00000 0.00037 3.07008 D21 -0.00053 0.00000 -0.00004 0.00001 -0.00003 -0.00056 D22 3.13383 -0.00000 -0.00014 -0.00013 -0.00027 3.13356 D23 0.01011 0.00000 0.00002 -0.00009 -0.00007 0.01004 D24 2.91766 -0.00004 0.00227 0.00008 0.00236 2.92002 D25 -3.12551 0.00001 0.00010 0.00003 0.00013 -3.12538 D26 -0.21796 -0.00003 0.00236 0.00020 0.00256 -0.21540 D27 0.03280 0.00000 -0.00049 -0.00003 -0.00052 0.03228 D28 -3.11622 0.00001 -0.00094 0.00013 -0.00081 -3.11703 D29 -2.97280 0.00001 0.00173 0.00014 0.00188 -2.97092 D30 -0.34245 -0.00003 -0.00185 0.00000 -0.00185 -0.34430 D31 0.17661 -0.00000 0.00221 -0.00003 0.00218 0.17879 D32 2.80696 -0.00003 -0.00138 -0.00017 -0.00155 2.80542 D33 0.01797 0.00001 0.00031 -0.00007 0.00024 0.01821 D34 3.13174 -0.00000 -0.00013 -0.00018 -0.00031 3.13143 D35 -3.10873 0.00001 0.00029 -0.00010 0.00019 -3.10853 D36 0.00504 0.00000 -0.00015 -0.00021 -0.00035 0.00468 D37 -0.98358 0.00002 0.00116 0.00064 0.00181 -0.98177 D38 1.01862 0.00001 0.00114 0.00067 0.00181 1.02043 D39 -3.12014 0.00002 0.00128 0.00070 0.00198 -3.11816 D40 2.14313 0.00001 0.00118 0.00067 0.00185 2.14498 D41 -2.13786 0.00001 0.00116 0.00070 0.00186 -2.13600 D42 0.00657 0.00002 0.00130 0.00072 0.00202 0.00860 D43 3.10105 -0.00003 -0.00152 -0.00047 -0.00199 3.09906 D44 -0.09666 -0.00002 -0.00070 -0.00053 -0.00123 -0.09789 D45 -0.01463 -0.00002 -0.00111 -0.00037 -0.00148 -0.01611 D46 3.07085 -0.00001 -0.00029 -0.00043 -0.00072 3.07014 D47 -0.00286 -0.00000 -0.00008 0.00001 -0.00007 -0.00293 D48 -3.13457 0.00000 0.00003 0.00010 0.00012 -3.13445 D49 3.13203 -0.00000 0.00015 0.00018 0.00032 3.13236 D50 0.00032 0.00000 0.00025 0.00027 0.00052 0.00083 D51 -3.13621 0.00002 0.00127 0.00050 0.00177 -3.13443 D52 0.06149 0.00001 0.00046 0.00055 0.00101 0.06250 D53 0.01193 0.00002 0.00105 0.00034 0.00139 0.01332 D54 -3.07356 0.00001 0.00024 0.00039 0.00063 -3.07293 D55 3.12857 0.00003 0.00314 0.00025 0.00339 3.13196 D56 -0.05016 0.00003 0.00290 0.00029 0.00319 -0.04697 D57 -0.02296 0.00002 0.00303 0.00016 0.00319 -0.01977 D58 3.08149 0.00003 0.00279 0.00020 0.00299 3.08449 D59 -2.12691 -0.00001 -0.00126 -0.00072 -0.00198 -2.12889 D60 2.13007 -0.00002 -0.00135 -0.00072 -0.00207 2.12800 D61 -0.00918 -0.00002 -0.00135 -0.00075 -0.00209 -0.01127 D62 1.02519 -0.00001 -0.00115 -0.00063 -0.00177 1.02341 D63 -1.00102 -0.00001 -0.00124 -0.00063 -0.00186 -1.00289 D64 -3.14027 -0.00001 -0.00123 -0.00065 -0.00188 3.14103 D65 -2.96318 -0.00002 -0.00017 -0.00000 -0.00018 -2.96336 D66 -0.38449 0.00005 0.00004 0.00014 0.00019 -0.38430 D67 0.21432 -0.00002 0.00007 -0.00005 0.00002 0.21434 D68 2.79301 0.00005 0.00029 0.00009 0.00039 2.79340 D69 -0.62334 0.00001 0.00119 0.00032 0.00151 -0.62182 D70 -2.68893 0.00003 0.00101 0.00024 0.00125 -2.68768 D71 1.53890 0.00000 0.00092 0.00049 0.00141 1.54032 D72 1.44925 -0.00001 0.00099 0.00024 0.00123 1.45048 D73 -0.61635 0.00001 0.00080 0.00017 0.00097 -0.61538 D74 -2.67170 -0.00002 0.00072 0.00042 0.00113 -2.67057 D75 -2.81513 0.00001 0.00126 0.00037 0.00163 -2.81350 D76 1.40246 0.00002 0.00107 0.00030 0.00137 1.40383 D77 -0.65290 0.00000 0.00099 0.00054 0.00154 -0.65136 D78 -1.78605 -0.00001 -0.00028 -0.00013 -0.00042 -1.78647 D79 0.37026 0.00005 -0.00003 -0.00005 -0.00008 0.37018 D80 2.46223 -0.00003 -0.00023 -0.00019 -0.00042 2.46181 D81 2.43445 0.00003 -0.00006 -0.00005 -0.00011 2.43434 D82 -1.69242 0.00009 0.00020 0.00003 0.00023 -1.69219 D83 0.39955 0.00001 -0.00001 -0.00011 -0.00012 0.39943 D84 0.36338 0.00001 -0.00030 -0.00018 -0.00049 0.36289 D85 2.51969 0.00006 -0.00005 -0.00010 -0.00015 2.51955 D86 -1.67152 -0.00002 -0.00025 -0.00024 -0.00049 -1.67202 D87 -0.82637 0.00001 -0.00002 0.00008 0.00006 -0.82632 D88 1.35887 -0.00000 -0.00016 0.00002 -0.00014 1.35873 D89 -2.97689 -0.00002 0.00005 0.00013 0.00019 -2.97671 D90 0.60908 -0.00000 0.00026 0.00009 0.00035 0.60944 D91 -1.48966 0.00001 0.00003 0.00010 0.00013 -1.48953 D92 2.79319 -0.00002 0.00015 0.00009 0.00024 2.79343 D93 2.61099 0.00000 0.00046 0.00017 0.00063 2.61162 D94 0.51224 0.00001 0.00024 0.00017 0.00041 0.51266 D95 -1.48809 -0.00002 0.00036 0.00016 0.00052 -1.48757 D96 -1.50489 0.00002 0.00030 0.00007 0.00037 -1.50452 D97 2.67955 0.00003 0.00007 0.00008 0.00015 2.67970 D98 0.67921 0.00000 0.00019 0.00007 0.00026 0.67947 D99 -2.93553 -0.00001 0.00119 0.00005 0.00124 -2.93428 D100 -0.80454 -0.00002 0.00152 -0.00004 0.00148 -0.80306 D101 1.29461 -0.00001 0.00113 0.00002 0.00115 1.29576 D102 1.34738 -0.00002 0.00086 0.00005 0.00092 1.34830 D103 -2.80481 -0.00002 0.00119 -0.00004 0.00115 -2.80366 D104 -0.70567 -0.00002 0.00081 0.00002 0.00083 -0.70484 D105 -0.79971 -0.00000 0.00128 0.00016 0.00144 -0.79827 D106 1.33128 -0.00001 0.00161 0.00007 0.00168 1.33295 D107 -2.85276 -0.00000 0.00122 0.00013 0.00135 -2.85141 D108 2.23225 -0.00002 -0.00141 0.00026 -0.00115 2.23110 D109 -1.93348 -0.00003 -0.00138 0.00026 -0.00112 -1.93460 D110 0.09195 -0.00003 -0.00147 0.00012 -0.00136 0.09059 D111 2.78902 0.00001 -0.00101 -0.00028 -0.00129 2.78773 D112 0.65530 -0.00005 -0.00106 -0.00008 -0.00114 0.65416 D113 -1.43534 0.00002 -0.00132 -0.00029 -0.00160 -1.43694 D114 -1.43951 -0.00002 -0.00105 -0.00017 -0.00122 -1.44073 D115 2.70996 -0.00008 -0.00110 0.00003 -0.00107 2.70889 D116 0.61932 -0.00001 -0.00136 -0.00018 -0.00154 0.61778 D117 0.71146 -0.00002 -0.00108 -0.00032 -0.00140 0.71006 D118 -1.42226 -0.00008 -0.00113 -0.00011 -0.00125 -1.42350 D119 2.77029 -0.00001 -0.00139 -0.00032 -0.00171 2.76858 D120 1.24523 -0.00002 -0.00204 -0.00053 -0.00257 1.24266 D121 -0.93010 0.00001 -0.00160 -0.00068 -0.00228 -0.93238 D122 -2.93463 -0.00001 -0.00198 -0.00054 -0.00252 -2.93715 D123 1.94448 0.00000 -0.00172 -0.00015 -0.00186 1.94262 D124 -0.15045 -0.00000 -0.00167 0.00000 -0.00167 -0.15212 D125 -2.27481 -0.00001 -0.00153 -0.00028 -0.00181 -2.27662 D126 -2.22517 -0.00000 -0.00129 -0.00020 -0.00149 -2.22666 D127 1.96308 -0.00001 -0.00124 -0.00006 -0.00130 1.96179 D128 -0.16128 -0.00001 -0.00110 -0.00033 -0.00144 -0.16271 D129 -0.18659 -0.00001 -0.00141 -0.00026 -0.00167 -0.18826 D130 -2.28152 -0.00001 -0.00136 -0.00011 -0.00148 -2.28299 D131 1.87731 -0.00002 -0.00122 -0.00039 -0.00162 1.87569 D132 1.51055 -0.00000 0.00053 -0.00028 0.00025 1.51080 D133 -0.68654 0.00001 0.00033 -0.00020 0.00013 -0.68641 D134 -2.64077 0.00001 0.00038 -0.00021 0.00016 -2.64060 D135 0.95176 0.00004 -0.00139 0.00020 -0.00120 0.95057 D136 3.06705 0.00004 -0.00144 0.00021 -0.00123 3.06583 D137 -1.08117 -0.00004 -0.00177 0.00011 -0.00167 -1.08284 D138 -1.19428 0.00000 -0.00158 0.00010 -0.00148 -1.19576 D139 0.92101 0.00000 -0.00163 0.00012 -0.00151 0.91951 D140 3.05598 -0.00008 -0.00196 0.00001 -0.00195 3.05403 D141 3.02150 0.00001 -0.00161 0.00023 -0.00139 3.02011 D142 -1.14639 0.00001 -0.00166 0.00024 -0.00142 -1.14781 D143 0.98857 -0.00007 -0.00199 0.00014 -0.00186 0.98671 D144 -2.06164 -0.00005 -0.00101 -0.00011 -0.00112 -2.06276 D145 -0.01642 -0.00002 -0.00094 -0.00001 -0.00094 -0.01736 D146 2.13039 -0.00005 -0.00100 -0.00017 -0.00117 2.12921 D147 -2.71564 0.00001 0.00134 0.00004 0.00139 -2.71426 D148 1.45556 0.00002 0.00129 -0.00004 0.00126 1.45682 D149 -0.66299 0.00002 0.00118 0.00007 0.00125 -0.66174 D150 1.44601 0.00001 0.00105 0.00016 0.00120 1.44721 D151 -0.66597 0.00001 0.00100 0.00008 0.00107 -0.66490 D152 -2.78452 0.00001 0.00089 0.00018 0.00107 -2.78345 D153 -0.58509 -0.00000 0.00119 0.00000 0.00120 -0.58390 D154 -2.69708 0.00000 0.00114 -0.00008 0.00107 -2.69601 D155 1.46756 0.00000 0.00103 0.00003 0.00106 1.46862 D156 -1.39160 -0.00000 -0.00175 -0.00017 -0.00192 -1.39351 D157 0.63849 -0.00000 -0.00154 -0.00023 -0.00178 0.63671 D158 2.77042 0.00003 -0.00175 -0.00006 -0.00182 2.76860 D159 -3.00482 -0.00006 0.00502 0.00021 0.00524 -2.99959 D160 0.42407 -0.00003 0.00241 0.00002 0.00243 0.42650 D161 -0.84283 -0.00003 0.00506 0.00010 0.00516 -0.83767 D162 2.58607 0.00000 0.00245 -0.00010 0.00235 2.58842 D163 1.19526 -0.00006 0.00531 0.00025 0.00555 1.20081 D164 -1.65903 -0.00003 0.00269 0.00005 0.00274 -1.65629 D165 1.67942 0.00001 0.00146 0.00013 0.00159 1.68100 D166 -0.38269 0.00002 0.00149 0.00010 0.00159 -0.38110 D167 -2.55138 0.00002 0.00145 0.00003 0.00147 -2.54991 D168 3.10586 -0.00000 0.00019 -0.00035 -0.00016 3.10570 D169 -0.09365 0.00001 0.00103 -0.00041 0.00063 -0.09302 D170 -1.07617 -0.00001 0.00004 -0.00041 -0.00037 -1.07655 D171 2.00750 0.00000 0.00088 -0.00046 0.00041 2.00792 D172 1.02438 0.00000 -0.00011 -0.00022 -0.00033 1.02405 D173 -2.17512 0.00001 0.00072 -0.00027 0.00045 -2.17467 D174 1.73692 -0.00001 0.00161 0.00032 0.00193 1.73885 D175 -0.29616 0.00001 0.00162 0.00037 0.00199 -0.29417 D176 -2.50129 -0.00001 0.00186 0.00017 0.00203 -2.49925 D177 2.72093 0.00007 -0.00203 0.00039 -0.00164 2.71929 D178 0.67182 0.00004 -0.00191 0.00032 -0.00158 0.67023 D179 -1.48633 0.00014 -0.00146 0.00049 -0.00097 -1.48730 D180 -2.07525 -0.00003 -0.00392 0.00023 -0.00370 -2.07894 D181 -0.00866 -0.00004 -0.00390 0.00023 -0.00367 -0.01233 D182 2.11782 -0.00006 -0.00359 0.00017 -0.00342 2.11440 D183 2.74689 -0.00001 0.00011 -0.00012 -0.00001 2.74688 D184 0.51237 -0.00001 -0.00032 -0.00023 -0.00056 0.51181 D185 -1.69517 -0.00000 -0.00021 -0.00017 -0.00038 -1.69555 D186 -1.54484 -0.00006 0.00527 0.00046 0.00573 -1.53912 D187 0.68165 -0.00004 0.00543 0.00051 0.00595 0.68760 D188 2.89302 -0.00005 0.00522 0.00050 0.00572 2.89875 D189 1.26590 -0.00000 0.00228 -0.00049 0.00179 1.26769 D190 -0.98204 0.00004 0.00182 -0.00037 0.00145 -0.98059 D191 -2.83449 -0.00005 0.00190 -0.00052 0.00138 -2.83311 D192 -0.43404 -0.00010 -0.02118 -0.00700 -0.02818 -0.46222 D193 -2.71260 -0.00013 -0.02089 -0.00703 -0.02792 -2.74052 D194 1.70933 -0.00005 -0.02125 -0.00703 -0.02828 1.68106 D195 -3.03974 0.00002 0.00038 -0.00040 -0.00002 -3.03976 D196 -1.17195 0.00002 0.00028 -0.00040 -0.00012 -1.17207 D197 1.04188 0.00001 0.00043 -0.00034 0.00009 1.04196 D198 1.72335 0.00000 0.00188 -0.00020 0.00168 1.72503 D199 -0.56414 0.00005 0.00151 -0.00013 0.00137 -0.56277 D200 -2.75533 0.00003 0.00156 -0.00025 0.00132 -2.75401 D201 2.76079 -0.00003 -0.00121 -0.00048 -0.00169 2.75910 D202 0.49516 -0.00006 -0.00130 -0.00064 -0.00194 0.49322 D203 -1.73017 -0.00005 -0.00069 -0.00044 -0.00113 -1.73130 D204 -2.65976 0.00007 -0.00326 -0.00075 -0.00401 -2.66377 D205 -0.45248 0.00004 -0.00333 -0.00078 -0.00411 -0.45658 D206 1.71654 0.00011 -0.00301 -0.00072 -0.00373 1.71281 D207 -3.02274 -0.00004 0.00246 0.00006 0.00252 -3.02023 D208 -0.82319 -0.00002 0.00352 0.00040 0.00392 -0.81927 D209 1.46264 -0.00006 0.00354 0.00041 0.00395 1.46660 Item Value Threshold Converged? Maximum Force 0.000239 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.047575 0.010000 NO RMS Displacement 0.006011 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.113285 -4.293001 -4.037918 2 1 0 -1.781284 -0.677187 1.284842 3 1 0 7.448675 0.521478 3.364577 4 1 0 5.236503 0.858220 2.406426 5 1 0 6.102068 -1.580393 -0.894823 6 1 0 9.149777 -0.214765 1.581331 7 1 0 8.575238 -1.630654 2.437126 8 1 0 -5.727207 1.325469 0.947514 9 1 0 2.851322 0.878053 2.551203 10 1 0 -4.026303 -0.319479 1.365760 11 1 0 3.487783 -1.373560 1.993584 12 1 0 -4.895177 1.885806 -1.672196 13 1 0 1.871177 1.164167 -0.328767 14 1 0 -4.390210 -1.406675 -1.473406 15 1 0 4.123693 -0.715047 -0.711573 16 1 0 -4.292738 3.374610 0.196926 17 1 0 -3.179874 2.159880 0.876907 18 1 0 3.268696 3.302766 1.297185 19 1 0 1.523236 3.012436 1.534673 20 1 0 1.873327 -4.389755 -2.056462 21 1 0 1.832696 -3.288904 -0.711812 22 1 0 10.405899 -2.979041 -0.658146 23 1 0 10.264437 -1.887895 0.660542 24 1 0 -7.253263 0.106542 -0.130420 25 1 0 0.404613 0.700184 1.351512 26 1 0 1.304963 -1.560219 0.732359 27 6 0 -1.737078 -3.825353 -3.130480 28 6 0 -1.630808 -1.366469 0.467522 29 6 0 -0.759770 -2.754149 -0.902886 30 6 0 -2.035398 -2.494636 -1.399824 31 6 0 0.056296 -3.604979 -1.684291 32 6 0 7.192446 0.028222 2.431484 33 6 0 5.968061 0.219483 1.926807 34 6 0 6.446292 -1.144858 0.037131 35 6 0 7.705966 -1.397961 0.458336 36 6 0 8.519844 -2.275195 -0.416797 37 6 0 8.243714 -0.824727 1.759400 38 6 0 -5.440255 0.728557 0.069940 39 6 0 2.329743 0.484483 1.665280 40 6 0 -4.657416 -0.541572 0.498877 41 6 0 3.067574 -0.780271 1.170420 42 6 0 -4.398010 1.459222 -0.796498 43 6 0 2.558028 1.440586 0.483334 44 6 0 -3.804824 -0.851182 -0.735824 45 6 0 4.189760 -0.204742 0.254696 46 6 0 -3.624930 2.544101 -0.046770 47 6 0 2.360429 2.901720 0.840997 48 7 0 -2.586934 -2.996515 -2.507042 49 7 0 -0.479951 -4.146115 -2.798522 50 7 0 -0.534637 -2.045117 0.268120 51 7 0 -2.602840 -1.595451 -0.497589 52 7 0 5.545763 -0.363058 0.722972 53 7 0 1.333830 -3.899686 -1.355922 54 7 0 9.809520 -2.518310 0.016122 55 8 0 -7.085657 -3.207040 1.909703 56 8 0 -5.885714 -1.420881 3.227150 57 8 0 -1.156634 1.529220 -2.313845 58 8 0 1.255039 5.610652 -1.602757 59 8 0 8.093210 -2.800335 -1.445082 60 8 0 -7.760597 -0.714246 1.529925 61 8 0 -0.728771 1.717540 0.280162 62 8 0 0.093155 5.040861 0.694591 63 8 0 -3.463947 0.448865 -1.252282 64 8 0 3.909005 1.195319 0.099262 65 8 0 -6.551713 0.428345 -0.734312 66 8 0 0.982452 0.255711 2.003697 67 8 0 2.216838 -1.562441 0.356302 68 8 0 -5.449039 -1.697904 0.792914 69 8 0 -2.593173 3.102381 -0.879792 70 8 0 2.110425 3.695216 -0.352809 71 8 0 -0.198916 3.595724 -1.466223 72 15 0 -6.659694 -1.665054 1.840823 73 15 0 -1.147446 2.394868 -0.976859 74 15 0 0.773839 4.539400 -0.514429 75 1 0 -7.840317 -3.393203 1.325625 76 1 0 -6.490069 -1.160454 3.943016 77 1 0 -1.916186 0.905954 -2.274699 78 1 0 0.702361 6.408634 -1.558839 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809809 0.0299898 0.0251353 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.3829840967 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65162066 A.U. after 9 cycles Convg = 0.7042D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000259147 RMS 0.000046056 Step number 101 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.34D+00 RLast= 5.53D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.86739 0.00081 0.00178 0.00235 0.00267 Eigenvalues --- 0.00359 0.00385 0.00524 0.00689 0.00744 Eigenvalues --- 0.00838 0.00912 0.01101 0.01149 0.01233 Eigenvalues --- 0.01375 0.01478 0.01732 0.01817 0.01963 Eigenvalues --- 0.02077 0.02130 0.02220 0.02231 0.02269 Eigenvalues --- 0.02338 0.02347 0.02444 0.02475 0.02610 Eigenvalues --- 0.02626 0.02657 0.02753 0.02847 0.02940 Eigenvalues --- 0.03082 0.03179 0.03331 0.03551 0.03711 Eigenvalues --- 0.03806 0.04000 0.04068 0.04201 0.04426 Eigenvalues --- 0.04553 0.04845 0.04864 0.04923 0.05025 Eigenvalues --- 0.05068 0.05186 0.05328 0.05361 0.05480 Eigenvalues --- 0.05674 0.05687 0.05736 0.05811 0.05856 Eigenvalues --- 0.06011 0.06066 0.06219 0.06366 0.06418 Eigenvalues --- 0.06683 0.07064 0.07116 0.07159 0.07638 Eigenvalues --- 0.08116 0.08378 0.08541 0.08768 0.08895 Eigenvalues --- 0.10005 0.10446 0.11088 0.11123 0.11896 Eigenvalues --- 0.11999 0.12115 0.12839 0.13437 0.14152 Eigenvalues --- 0.14344 0.14622 0.14757 0.15138 0.15252 Eigenvalues --- 0.15411 0.15593 0.15741 0.15891 0.15921 Eigenvalues --- 0.15966 0.15984 0.16000 0.16001 0.16016 Eigenvalues --- 0.16065 0.16111 0.16192 0.16513 0.16576 Eigenvalues --- 0.16881 0.17128 0.17283 0.17837 0.18682 Eigenvalues --- 0.19050 0.19300 0.19954 0.20138 0.20504 Eigenvalues --- 0.20675 0.21013 0.21280 0.21552 0.21923 Eigenvalues --- 0.22134 0.22310 0.22734 0.23164 0.23423 Eigenvalues --- 0.23491 0.23671 0.24056 0.24592 0.24882 Eigenvalues --- 0.24991 0.25093 0.25166 0.25271 0.25340 Eigenvalues --- 0.25652 0.25803 0.26312 0.26812 0.27140 Eigenvalues --- 0.27663 0.27937 0.28187 0.29128 0.29580 Eigenvalues --- 0.30033 0.33728 0.33904 0.33985 0.34078 Eigenvalues --- 0.34134 0.34193 0.34243 0.34276 0.34302 Eigenvalues --- 0.34325 0.34333 0.34389 0.34466 0.34498 Eigenvalues --- 0.34587 0.34753 0.36581 0.36828 0.37271 Eigenvalues --- 0.38414 0.38672 0.39577 0.39968 0.40230 Eigenvalues --- 0.40766 0.41618 0.42752 0.43053 0.43764 Eigenvalues --- 0.44208 0.44353 0.45062 0.47894 0.48341 Eigenvalues --- 0.48446 0.48573 0.49230 0.50079 0.50643 Eigenvalues --- 0.50890 0.50983 0.51309 0.51772 0.52622 Eigenvalues --- 0.52977 0.53298 0.53491 0.54630 0.55474 Eigenvalues --- 0.55581 0.55861 0.56932 0.57229 0.57949 Eigenvalues --- 0.60602 0.61022 0.61177 0.61773 0.62227 Eigenvalues --- 0.63773 0.65664 0.69673 0.71210 0.75344 Eigenvalues --- 0.76704 0.76831 0.77480 0.80294 0.86435 Eigenvalues --- 0.92699 0.93967 0.94495 0.95185 0.98639 Eigenvalues --- 0.99448 0.99928 1.00075 1.00791 1.00970 Eigenvalues --- 1.70994 5.29029 19.381311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.867392 Eigenvector: 1 R1 0.01043 R2 0.00384 R3 0.01548 R4 0.01708 R5 0.00578 R6 -0.00041 R7 -0.00227 R8 -0.00938 R9 0.02099 R10 0.00365 R11 -0.00713 R12 0.00602 R13 -0.00156 R14 -0.00059 R15 0.00227 R16 0.00217 R17 -0.00589 R18 0.00386 R19 0.00122 R20 0.00400 R21 0.01613 R22 0.02300 R23 0.02619 R24 -0.00664 R25 0.02108 R26 0.01245 R27 -0.00245 R28 -0.00886 R29 -0.00188 R30 0.00125 R31 -0.00514 R32 0.02233 R33 0.02182 R34 -0.00715 R35 0.02725 R36 0.00223 R37 -0.02381 R38 -0.00996 R39 -0.00716 R40 0.01422 R41 0.01028 R42 0.00435 R43 0.00809 R44 -0.00758 R45 0.01780 R46 -0.00372 R47 -0.02384 R48 0.01188 R49 0.01176 R50 0.02324 R51 -0.01078 R52 0.06949 R53 -0.01390 R54 0.00012 R55 -0.00647 R56 -0.03606 R57 0.00654 R58 0.01309 R59 0.03477 R60 0.01904 R61 -0.00197 R62 0.02210 R63 -0.00712 R64 0.00611 R65 0.05024 R66 -0.03787 R67 0.03063 R68 0.01363 R69 0.02347 R70 0.01989 R71 -0.00536 R72 -0.00678 R73 0.02331 R74 0.01858 R75 0.00391 R76 -0.00719 R77 0.00755 R78 -0.05072 R79 -0.01467 R80 0.01939 R81 -0.06875 R82 -0.07554 A1 0.00145 A2 0.00170 A3 -0.00241 A4 0.00750 A5 -0.01533 A6 0.00892 A7 -0.01551 A8 -0.00937 A9 0.02732 A10 0.01367 A11 0.00999 A12 -0.02370 A13 0.00085 A14 0.02767 A15 -0.02867 A16 -0.00425 A17 -0.00241 A18 0.00675 A19 -0.01041 A20 -0.00289 A21 0.01368 A22 -0.02194 A23 0.02311 A24 -0.00108 A25 0.00076 A26 0.01457 A27 -0.01523 A28 -0.01805 A29 0.00868 A30 0.00957 A31 -0.00463 A32 0.00844 A33 0.00502 A34 -0.00162 A35 0.00637 A36 -0.01289 A37 0.00873 A38 0.01300 A39 -0.00665 A40 0.00274 A41 -0.02033 A42 0.00364 A43 -0.01552 A44 -0.01965 A45 0.05083 A46 0.01116 A47 -0.00304 A48 -0.02876 A49 -0.01209 A50 -0.02235 A51 -0.00518 A52 0.02306 A53 0.02803 A54 -0.01256 A55 -0.00082 A56 0.01078 A57 0.00178 A58 0.02601 A59 -0.02989 A60 -0.00687 A61 -0.00651 A62 -0.02696 A63 0.01512 A64 -0.00243 A65 -0.00029 A66 0.02344 A67 0.01271 A68 0.02009 A69 0.00135 A70 0.01371 A71 -0.00734 A72 -0.04138 A73 0.02364 A74 -0.01387 A75 -0.02717 A76 -0.07061 A77 -0.00675 A78 0.09692 A79 0.02326 A80 0.02006 A81 -0.01466 A82 -0.00248 A83 -0.02532 A84 -0.00190 A85 0.00599 A86 -0.01639 A87 -0.05848 A88 0.00637 A89 0.01168 A90 0.04706 A91 -0.00700 A92 -0.02569 A93 0.06793 A94 0.08347 A95 -0.02108 A96 -0.09865 A97 0.00085 A98 0.00430 A99 0.00223 A100 -0.01260 A101 0.03752 A102 -0.02239 A103 -0.02082 A104 -0.03772 A105 0.06079 A106 0.01518 A107 -0.00357 A108 0.03091 A109 0.01179 A110 0.01518 A111 0.00481 A112 -0.01184 A113 0.00449 A114 0.02165 A115 0.02039 A116 -0.00394 A117 0.03031 A118 -0.01033 A119 0.03981 A120 -0.09823 A121 0.03810 A122 0.07330 A123 -0.04626 A124 -0.10094 A125 -0.02602 A126 -0.00642 A127 0.02355 A128 0.03258 A129 -0.02495 A130 -0.00324 A131 0.03398 A132 -0.06214 A133 0.01968 A134 0.03619 A135 -0.07760 A136 0.04822 A137 0.00353 A138 0.04571 A139 0.06929 A140 0.00456 A141 0.02527 A142 -0.15243 D1 -0.02334 D2 0.03883 D3 0.02934 D4 -0.03263 D5 -0.01797 D6 0.04925 D7 0.03761 D8 0.03146 D9 -0.02824 D10 -0.03440 D11 -0.01600 D12 -0.00880 D13 0.02835 D14 0.03556 D15 0.02374 D16 0.04510 D17 -0.03108 D18 -0.00971 D19 -0.05207 D20 0.00023 D21 -0.01302 D22 -0.02165 D23 -0.00576 D24 0.01070 D25 0.00132 D26 0.01778 D27 -0.00247 D28 -0.02278 D29 -0.06574 D30 0.02315 D31 -0.04423 D32 0.04466 D33 -0.00070 D34 0.01637 D35 -0.00841 D36 0.00865 D37 -0.02243 D38 -0.02409 D39 -0.02591 D40 -0.01474 D41 -0.01640 D42 -0.01822 D43 0.01845 D44 0.06617 D45 0.00269 D46 0.05041 D47 -0.01873 D48 -0.02959 D49 0.00045 D50 -0.01041 D51 0.01684 D52 -0.02759 D53 -0.00175 D54 -0.04618 D55 -0.01147 D56 -0.00493 D57 -0.00035 D58 0.00618 D59 0.01355 D60 0.01226 D61 0.01885 D62 0.00191 D63 0.00061 D64 0.00720 D65 -0.03058 D66 0.03165 D67 -0.03690 D68 0.02533 D69 -0.02023 D70 -0.00123 D71 -0.01577 D72 0.00020 D73 0.01921 D74 0.00466 D75 -0.00273 D76 0.01627 D77 0.00173 D78 0.00102 D79 -0.04076 D80 -0.01327 D81 -0.01649 D82 -0.05827 D83 -0.03078 D84 0.00368 D85 -0.03810 D86 -0.01061 D87 0.04146 D88 0.03213 D89 0.02694 D90 -0.00089 D91 -0.02954 D92 -0.02226 D93 -0.02349 D94 -0.05214 D95 -0.04486 D96 -0.05267 D97 -0.08132 D98 -0.07404 D99 0.03898 D100 0.08308 D101 0.03538 D102 0.05849 D103 0.10258 D104 0.05489 D105 0.07007 D106 0.11416 D107 0.06646 D108 0.18031 D109 0.19492 D110 0.18673 D111 0.02758 D112 0.07972 D113 0.00335 D114 0.01597 D115 0.06810 D116 -0.00826 D117 0.05479 D118 0.10693 D119 0.03056 D120 0.00498 D121 0.00451 D122 -0.03224 D123 0.05126 D124 0.00928 D125 0.03279 D126 0.07139 D127 0.02941 D128 0.05292 D129 0.04695 D130 0.00497 D131 0.02848 D132 -0.06225 D133 -0.04004 D134 -0.05233 D135 -0.08591 D136 -0.08533 D137 -0.03241 D138 -0.05501 D139 -0.05442 D140 -0.00151 D141 -0.06919 D142 -0.06861 D143 -0.01569 D144 0.02380 D145 0.02362 D146 0.03394 D147 -0.08619 D148 -0.11491 D149 -0.07868 D150 -0.12656 D151 -0.15528 D152 -0.11906 D153 -0.09822 D154 -0.12694 D155 -0.09072 D156 -0.01948 D157 -0.00804 D158 -0.01802 D159 0.08764 D160 0.07687 D161 0.05816 D162 0.04739 D163 0.07446 D164 0.06368 D165 0.00741 D166 -0.00358 D167 0.03234 D168 -0.07695 D169 -0.03041 D170 -0.03340 D171 0.01314 D172 -0.06984 D173 -0.02330 D174 -0.02194 D175 -0.02775 D176 -0.00721 D177 0.02000 D178 0.03895 D179 -0.00897 D180 0.04061 D181 0.05943 D182 0.08559 D183 -0.00258 D184 -0.01992 D185 -0.02944 D186 0.10250 D187 0.09545 D188 0.09256 D189 0.00681 D190 -0.01396 D191 -0.05720 D192 0.03874 D193 -0.00839 D194 0.12363 D195 -0.13700 D196 -0.16513 D197 -0.14463 D198 -0.01328 D199 -0.03465 D200 0.00658 D201 -0.13889 D202 -0.18643 D203 -0.08771 D204 -0.18050 D205 -0.16698 D206 -0.13253 D207 0.11036 D208 0.17311 D209 0.07647 Cosine: 0.255 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.64332 -1.61409 -1.31778 1.92426 -0.00368 DIIS coeff's: -0.96014 -0.11086 0.50093 0.19751 -0.30532 DIIS coeff's: 0.01738 0.03281 -0.00434 Cosine: 0.939 > 0.500 Length: 1.694 GDIIS step was calculated using 13 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00554498 RMS(Int)= 0.00006499 Iteration 2 RMS(Cart)= 0.00007348 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05596 0.00000 0.00001 0.00001 0.00001 2.05597 R2 2.04035 0.00000 0.00001 0.00002 0.00002 2.04037 R3 2.05244 -0.00000 0.00000 0.00002 0.00002 2.05246 R4 2.04684 0.00001 -0.00002 0.00003 0.00001 2.04685 R5 2.04991 -0.00001 0.00005 -0.00001 0.00004 2.04995 R6 2.09130 -0.00001 -0.00006 -0.00003 -0.00010 2.09120 R7 2.08619 0.00001 0.00013 0.00001 0.00014 2.08633 R8 2.07765 0.00001 0.00004 0.00001 0.00005 2.07770 R9 2.08025 0.00001 -0.00001 -0.00002 -0.00003 2.08022 R10 2.06933 -0.00000 0.00000 0.00001 0.00001 2.06934 R11 2.07540 -0.00001 -0.00003 0.00002 -0.00001 2.07539 R12 2.06663 0.00001 0.00002 -0.00001 0.00001 2.06664 R13 2.07670 -0.00001 -0.00005 0.00000 -0.00005 2.07665 R14 2.06601 -0.00000 0.00000 -0.00001 -0.00001 2.06600 R15 2.06876 -0.00000 0.00000 0.00001 0.00001 2.06876 R16 2.06586 0.00001 0.00004 -0.00002 0.00002 2.06588 R17 2.06912 0.00000 0.00004 -0.00000 0.00004 2.06916 R18 2.06482 -0.00001 -0.00001 -0.00001 -0.00002 2.06480 R19 2.06520 -0.00001 0.00001 0.00003 0.00003 2.06523 R20 1.91038 -0.00000 0.00010 -0.00001 0.00009 1.91047 R21 1.92418 0.00002 0.00009 -0.00002 0.00007 1.92425 R22 1.91094 -0.00002 -0.00004 -0.00001 -0.00005 1.91089 R23 1.90820 -0.00002 -0.00003 -0.00005 -0.00008 1.90812 R24 1.85195 0.00001 -0.00004 -0.00002 -0.00006 1.85189 R25 1.84846 0.00001 -0.00003 0.00001 -0.00002 1.84844 R26 1.86398 0.00007 -0.00023 0.00002 -0.00021 1.86377 R27 2.53385 0.00002 -0.00000 0.00000 0.00000 2.53386 R28 2.53072 0.00001 0.00000 0.00001 0.00001 2.53073 R29 2.46529 -0.00003 -0.00006 -0.00001 -0.00006 2.46523 R30 2.62442 -0.00003 0.00020 -0.00003 0.00017 2.62459 R31 2.63311 0.00002 0.00001 -0.00001 0.00000 2.63311 R32 2.67279 -0.00003 -0.00007 -0.00001 -0.00008 2.67271 R33 2.62166 -0.00002 -0.00000 -0.00001 -0.00001 2.62165 R34 2.52263 0.00000 -0.00002 0.00002 0.00001 2.52264 R35 2.63517 0.00001 -0.00002 -0.00001 -0.00002 2.63515 R36 2.55071 0.00001 -0.00006 0.00002 -0.00004 2.55067 R37 2.55412 -0.00002 0.00026 -0.00000 0.00025 2.55437 R38 2.52856 0.00000 0.00001 -0.00001 -0.00000 2.52856 R39 2.85617 0.00001 0.00006 -0.00002 0.00005 2.85621 R40 2.65027 -0.00004 0.00003 -0.00002 0.00001 2.65029 R41 2.55515 -0.00001 -0.00002 -0.00002 -0.00004 2.55511 R42 2.59969 0.00003 0.00004 -0.00004 0.00001 2.59970 R43 2.80151 0.00003 0.00040 -0.00005 0.00035 2.80186 R44 2.87247 -0.00001 -0.00007 0.00002 -0.00005 2.87242 R45 2.61151 -0.00010 -0.00063 0.00004 -0.00059 2.61092 R46 2.32610 -0.00000 0.00004 0.00001 0.00005 2.32615 R47 2.93368 0.00004 0.00026 -0.00002 0.00024 2.93392 R48 2.90973 0.00001 -0.00008 0.00001 -0.00007 2.90966 R49 2.65390 -0.00001 -0.00020 0.00003 -0.00016 2.65373 R50 2.92076 0.00005 -0.00014 0.00010 -0.00005 2.92072 R51 2.90505 0.00006 -0.00003 -0.00005 -0.00008 2.90496 R52 2.66046 0.00001 0.00017 -0.00006 0.00011 2.66057 R53 2.89521 -0.00001 -0.00002 0.00004 0.00002 2.89523 R54 2.70583 -0.00005 -0.00040 0.00003 -0.00037 2.70545 R55 2.94524 -0.00001 -0.00010 -0.00004 -0.00014 2.94510 R56 2.67136 0.00002 0.00025 -0.00007 0.00018 2.67154 R57 2.88869 -0.00006 0.00001 0.00004 0.00005 2.88874 R58 2.73915 -0.00006 0.00002 -0.00006 -0.00004 2.73911 R59 2.86708 0.00007 0.00030 -0.00007 0.00023 2.86732 R60 2.69430 -0.00001 0.00010 -0.00005 0.00005 2.69435 R61 2.70927 -0.00001 0.00002 -0.00005 -0.00003 2.70925 R62 2.72085 -0.00007 0.00022 -0.00006 0.00016 2.72100 R63 2.72743 -0.00003 -0.00007 -0.00003 -0.00010 2.72733 R64 2.71434 0.00005 0.00005 0.00003 0.00008 2.71442 R65 2.71892 -0.00007 -0.00026 -0.00001 -0.00027 2.71866 R66 2.74974 0.00017 -0.00008 0.00010 0.00002 2.74976 R67 3.02587 0.00003 0.00018 -0.00002 0.00016 3.02603 R68 1.83733 0.00001 0.00005 -0.00001 0.00004 1.83737 R69 3.03568 -0.00000 -0.00002 -0.00001 -0.00003 3.03565 R70 1.83754 0.00001 0.00001 0.00001 0.00003 1.83756 R71 3.00993 -0.00003 0.00005 -0.00003 0.00001 3.00994 R72 1.85820 -0.00004 0.00002 -0.00001 0.00001 1.85821 R73 3.02568 -0.00001 -0.00005 -0.00007 -0.00012 3.02556 R74 1.83621 -0.00000 0.00006 -0.00000 0.00006 1.83627 R75 2.81098 0.00000 -0.00004 -0.00002 -0.00006 2.81093 R76 2.81193 -0.00003 -0.00018 -0.00000 -0.00018 2.81175 R77 2.78792 -0.00002 -0.00003 -0.00002 -0.00005 2.78787 R78 3.02644 0.00007 0.00040 -0.00004 0.00036 3.02680 R79 3.04716 -0.00002 -0.00009 0.00001 -0.00008 3.04709 R80 3.00296 0.00005 -0.00008 -0.00008 -0.00015 3.00280 R81 3.03608 -0.00018 0.00079 -0.00008 0.00072 3.03679 R82 3.12959 0.00000 0.00021 0.00015 0.00036 3.12995 A1 2.02010 -0.00000 -0.00003 0.00004 0.00001 2.02011 A2 2.01351 -0.00000 0.00004 -0.00002 0.00002 2.01353 A3 2.24949 0.00001 -0.00001 -0.00002 -0.00003 2.24946 A4 2.17112 0.00001 -0.00002 -0.00001 -0.00003 2.17108 A5 2.13384 -0.00001 -0.00005 0.00003 -0.00002 2.13383 A6 1.97808 0.00000 0.00007 -0.00002 0.00005 1.97813 A7 2.02998 0.00003 -0.00002 0.00000 -0.00002 2.02997 A8 1.93308 0.00002 0.00003 0.00002 0.00004 1.93312 A9 2.31875 -0.00005 -0.00001 -0.00002 -0.00003 2.31872 A10 2.21934 -0.00001 0.00001 -0.00002 -0.00001 2.21933 A11 1.83576 -0.00004 0.00006 -0.00003 0.00002 1.83579 A12 2.22806 0.00006 -0.00007 0.00005 -0.00001 2.22804 A13 2.05783 -0.00001 0.00007 0.00000 0.00007 2.05790 A14 2.14398 -0.00004 -0.00001 -0.00003 -0.00005 2.14394 A15 2.08135 0.00005 -0.00006 0.00003 -0.00003 2.08132 A16 2.06575 0.00001 0.00004 -0.00001 0.00003 2.06578 A17 2.06489 -0.00000 0.00001 -0.00001 0.00001 2.06489 A18 2.15245 -0.00001 -0.00005 0.00002 -0.00004 2.15242 A19 2.13566 -0.00000 -0.00011 0.00007 -0.00004 2.13562 A20 2.00608 -0.00001 0.00005 -0.00002 0.00002 2.00610 A21 2.14113 0.00001 0.00005 -0.00005 -0.00000 2.14112 A22 2.08071 0.00000 -0.00012 0.00005 -0.00008 2.08063 A23 2.03617 -0.00000 0.00010 -0.00001 0.00009 2.03627 A24 2.16629 -0.00000 0.00002 -0.00003 -0.00001 2.16627 A25 2.02453 -0.00001 -0.00015 0.00003 -0.00012 2.02441 A26 2.12424 0.00000 0.00001 -0.00000 0.00001 2.12426 A27 2.13436 0.00001 0.00013 -0.00003 0.00011 2.13447 A28 2.01696 -0.00000 0.00005 0.00001 0.00007 2.01703 A29 2.15952 -0.00000 -0.00018 -0.00000 -0.00019 2.15933 A30 2.10610 0.00001 0.00013 -0.00001 0.00012 2.10621 A31 1.82894 -0.00000 0.00008 -0.00005 0.00003 1.82897 A32 1.90707 -0.00000 -0.00004 -0.00003 -0.00006 1.90701 A33 1.93882 0.00000 -0.00021 0.00004 -0.00017 1.93866 A34 1.92610 0.00000 -0.00003 -0.00002 -0.00005 1.92605 A35 1.93520 0.00000 0.00020 0.00006 0.00026 1.93546 A36 1.92556 -0.00000 -0.00000 -0.00001 -0.00002 1.92554 A37 1.93399 -0.00004 -0.00063 0.00011 -0.00052 1.93347 A38 1.94785 0.00002 -0.00027 0.00004 -0.00023 1.94763 A39 1.94616 -0.00001 -0.00004 -0.00004 -0.00009 1.94607 A40 1.77459 -0.00005 0.00021 -0.00004 0.00016 1.77475 A41 1.96321 0.00004 0.00039 -0.00008 0.00031 1.96352 A42 1.89114 0.00003 0.00038 0.00002 0.00040 1.89154 A43 1.90080 -0.00001 0.00011 0.00004 0.00015 1.90095 A44 1.90291 -0.00001 0.00026 0.00004 0.00030 1.90321 A45 1.89449 -0.00002 -0.00003 0.00004 0.00001 1.89450 A46 1.76387 0.00000 0.00015 -0.00009 0.00006 1.76392 A47 1.98322 -0.00000 -0.00035 0.00002 -0.00033 1.98289 A48 2.01306 0.00003 -0.00010 -0.00005 -0.00015 2.01291 A49 1.92136 -0.00005 -0.00038 0.00002 -0.00036 1.92100 A50 1.93718 -0.00001 0.00003 -0.00001 0.00003 1.93721 A51 1.89638 0.00002 0.00038 -0.00006 0.00032 1.89670 A52 1.79598 -0.00000 0.00075 -0.00007 0.00068 1.79666 A53 2.02491 0.00000 -0.00046 0.00006 -0.00040 2.02451 A54 1.88595 0.00004 -0.00031 0.00005 -0.00026 1.88569 A55 1.96571 -0.00001 0.00019 -0.00010 0.00009 1.96579 A56 1.94376 -0.00001 0.00004 -0.00000 0.00004 1.94379 A57 1.94230 -0.00001 -0.00016 0.00004 -0.00011 1.94218 A58 1.80253 -0.00001 0.00009 0.00003 0.00012 1.80265 A59 1.92823 0.00001 -0.00019 0.00008 -0.00011 1.92811 A60 1.87472 0.00003 0.00003 -0.00004 -0.00000 1.87471 A61 1.90494 -0.00001 0.00011 -0.00001 0.00010 1.90504 A62 1.92389 0.00006 0.00014 0.00001 0.00015 1.92404 A63 1.88921 0.00002 -0.00006 -0.00006 -0.00012 1.88908 A64 1.98572 0.00004 -0.00022 -0.00001 -0.00023 1.98549 A65 1.85705 0.00004 0.00028 0.00002 0.00030 1.85736 A66 1.89971 -0.00015 -0.00024 0.00004 -0.00020 1.89952 A67 1.89538 0.00000 -0.00001 -0.00010 -0.00010 1.89528 A68 1.91245 -0.00003 -0.00008 -0.00004 -0.00012 1.91233 A69 1.92825 0.00000 0.00000 -0.00006 -0.00006 1.92819 A70 1.98054 0.00006 0.00032 0.00006 0.00037 1.98091 A71 1.81402 -0.00001 0.00022 -0.00003 0.00020 1.81422 A72 1.93112 -0.00002 -0.00044 0.00017 -0.00027 1.93085 A73 1.92667 -0.00002 0.00014 0.00001 0.00015 1.92682 A74 1.87260 0.00008 -0.00018 0.00004 -0.00015 1.87245 A75 1.92148 0.00002 -0.00041 0.00012 -0.00029 1.92119 A76 2.02367 0.00002 -0.00020 -0.00007 -0.00028 2.02339 A77 1.81147 0.00003 0.00029 0.00008 0.00037 1.81184 A78 1.90695 -0.00013 0.00035 -0.00016 0.00019 1.90713 A79 1.87865 -0.00000 0.00009 0.00001 0.00009 1.87874 A80 1.86705 -0.00000 0.00003 0.00009 0.00011 1.86717 A81 1.92522 -0.00001 -0.00009 -0.00001 -0.00009 1.92513 A82 2.03235 0.00002 -0.00010 -0.00000 -0.00010 2.03225 A83 1.85749 0.00001 -0.00003 -0.00001 -0.00004 1.85745 A84 1.90252 -0.00002 0.00009 -0.00008 0.00001 1.90253 A85 1.90375 -0.00000 -0.00021 0.00009 -0.00012 1.90362 A86 1.91724 0.00009 0.00028 -0.00002 0.00026 1.91750 A87 1.84662 0.00008 0.00024 -0.00007 0.00017 1.84679 A88 1.95010 -0.00006 -0.00043 0.00002 -0.00040 1.94969 A89 1.91038 0.00001 0.00002 -0.00003 -0.00001 1.91037 A90 1.93273 -0.00010 0.00013 0.00000 0.00013 1.93286 A91 1.91197 0.00001 0.00014 -0.00002 0.00012 1.91209 A92 1.92158 0.00000 -0.00011 0.00013 0.00002 1.92161 A93 1.86001 -0.00006 0.00014 0.00003 0.00017 1.86018 A94 1.92513 -0.00003 0.00021 -0.00001 0.00020 1.92534 A95 1.91123 0.00000 -0.00015 -0.00007 -0.00022 1.91100 A96 1.93279 0.00008 -0.00023 -0.00006 -0.00029 1.93250 A97 1.93497 -0.00001 0.00001 0.00002 0.00002 1.93499 A98 2.07320 -0.00000 -0.00001 -0.00001 -0.00002 2.07318 A99 1.83229 -0.00000 -0.00004 0.00000 -0.00004 1.83225 A100 1.84537 0.00002 -0.00011 0.00003 -0.00008 1.84529 A101 2.23532 -0.00019 0.00055 0.00003 0.00057 2.23589 A102 2.17534 0.00015 -0.00009 0.00002 -0.00007 2.17527 A103 2.05655 -0.00000 -0.00009 0.00006 -0.00003 2.05653 A104 2.11278 -0.00001 0.00001 0.00001 0.00003 2.11281 A105 2.11250 0.00002 0.00013 -0.00006 0.00007 2.11257 A106 2.05746 -0.00000 -0.00065 0.00011 -0.00053 2.05693 A107 2.02837 -0.00000 -0.00054 0.00006 -0.00047 2.02789 A108 2.07828 -0.00000 -0.00050 -0.00002 -0.00051 2.07777 A109 2.03117 0.00001 0.00012 0.00028 0.00040 2.03157 A110 2.00606 0.00002 0.00052 0.00013 0.00065 2.00672 A111 2.10659 0.00002 0.00067 0.00015 0.00082 2.10741 A112 1.94446 -0.00001 -0.00009 -0.00000 -0.00009 1.94437 A113 1.95691 -0.00001 0.00027 0.00008 0.00035 1.95726 A114 1.89180 0.00000 -0.00015 -0.00007 -0.00022 1.89158 A115 1.92602 0.00000 0.00161 0.00038 0.00199 1.92801 A116 1.94338 -0.00001 0.00027 -0.00004 0.00023 1.94361 A117 1.90047 0.00001 0.00043 -0.00020 0.00023 1.90070 A118 1.85861 0.00002 0.00006 -0.00008 -0.00002 1.85859 A119 1.90839 0.00004 0.00011 -0.00010 0.00001 1.90840 A120 1.91298 0.00005 -0.00052 -0.00001 -0.00053 1.91245 A121 2.13617 -0.00007 -0.00014 -0.00004 -0.00018 2.13599 A122 2.10312 -0.00024 -0.00013 -0.00001 -0.00014 2.10298 A123 2.11490 -0.00005 -0.00059 -0.00005 -0.00064 2.11425 A124 2.21134 0.00007 -0.00147 -0.00024 -0.00172 2.20962 A125 1.81051 -0.00000 0.00000 -0.00001 -0.00001 1.81050 A126 2.01269 0.00001 0.00000 -0.00004 -0.00004 2.01265 A127 1.78185 0.00001 0.00002 0.00002 0.00004 1.78190 A128 2.02617 -0.00001 0.00044 0.00002 0.00045 2.02662 A129 1.77581 0.00002 -0.00032 0.00001 -0.00031 1.77549 A130 2.02175 -0.00003 -0.00020 0.00001 -0.00019 2.02156 A131 2.05255 -0.00001 0.00018 0.00010 0.00028 2.05283 A132 1.85857 -0.00009 -0.00020 -0.00004 -0.00024 1.85833 A133 1.72536 0.00002 -0.00035 0.00001 -0.00034 1.72503 A134 1.98356 -0.00000 0.00019 -0.00004 0.00016 1.98371 A135 2.01687 -0.00008 -0.00019 -0.00014 -0.00033 2.01654 A136 1.79231 0.00017 0.00032 0.00012 0.00044 1.79275 A137 2.05815 0.00000 0.00121 0.00044 0.00165 2.05980 A138 1.74343 0.00001 -0.00162 -0.00041 -0.00204 1.74139 A139 1.73870 -0.00003 0.00102 0.00009 0.00112 1.73982 A140 2.07749 0.00002 0.00033 0.00006 0.00039 2.07788 A141 1.97541 0.00006 -0.00108 -0.00027 -0.00135 1.97405 A142 1.82325 -0.00008 0.00019 0.00007 0.00026 1.82351 D1 3.12541 -0.00001 0.00036 -0.00026 0.00011 3.12552 D2 -0.03147 -0.00002 0.00040 -0.00032 0.00008 -0.03140 D3 -3.14131 -0.00000 -0.00004 0.00012 0.00008 -3.14123 D4 0.01553 0.00001 -0.00007 0.00018 0.00010 0.01564 D5 -3.10480 0.00002 0.00038 -0.00018 0.00020 -3.10460 D6 0.01870 -0.00001 0.00000 0.00006 0.00006 0.01876 D7 3.10520 -0.00002 -0.00042 0.00014 -0.00028 3.10492 D8 0.20588 0.00000 -0.00188 -0.00022 -0.00210 0.20379 D9 -0.01873 0.00001 -0.00005 -0.00009 -0.00014 -0.01887 D10 -2.91805 0.00004 -0.00151 -0.00045 -0.00195 -2.92001 D11 0.04343 0.00001 -0.00044 0.00024 -0.00020 0.04324 D12 -3.09203 0.00003 -0.00002 0.00001 -0.00002 -3.09205 D13 3.13606 -0.00002 -0.00050 0.00019 -0.00031 3.13575 D14 0.00060 0.00000 -0.00008 -0.00005 -0.00013 0.00047 D15 -0.05743 -0.00003 0.00075 -0.00039 0.00036 -0.05707 D16 3.09218 -0.00004 0.00096 -0.00024 0.00072 3.09290 D17 -3.13655 0.00001 0.00082 -0.00032 0.00050 -3.13605 D18 0.01306 -0.00000 0.00104 -0.00017 0.00086 0.01392 D19 -0.01162 0.00001 0.00005 -0.00000 0.00005 -0.01157 D20 3.07008 -0.00003 -0.00002 -0.00007 -0.00009 3.07000 D21 -0.00056 0.00001 -0.00011 0.00009 -0.00002 -0.00058 D22 3.13356 -0.00001 -0.00062 0.00038 -0.00024 3.13332 D23 0.01004 -0.00001 0.00008 0.00008 0.00015 0.01019 D24 2.92002 -0.00009 0.00158 0.00042 0.00200 2.92202 D25 -3.12538 0.00001 0.00050 -0.00016 0.00033 -3.12505 D26 -0.21540 -0.00007 0.00200 0.00018 0.00218 -0.21322 D27 0.03228 0.00002 -0.00053 0.00020 -0.00033 0.03195 D28 -3.11703 0.00003 -0.00074 0.00006 -0.00067 -3.11771 D29 -2.97092 -0.00001 0.00122 -0.00019 0.00104 -2.96989 D30 -0.34430 -0.00001 -0.00230 0.00017 -0.00213 -0.34643 D31 0.17879 -0.00002 0.00144 -0.00004 0.00140 0.18019 D32 2.80542 -0.00003 -0.00208 0.00031 -0.00177 2.80365 D33 0.01821 0.00000 0.00018 -0.00008 0.00011 0.01832 D34 3.13143 -0.00000 -0.00064 -0.00026 -0.00090 3.13053 D35 -3.10853 0.00001 0.00033 -0.00016 0.00017 -3.10836 D36 0.00468 0.00000 -0.00049 -0.00035 -0.00083 0.00385 D37 -0.98177 0.00002 0.00312 0.00088 0.00400 -0.97777 D38 1.02043 0.00001 0.00317 0.00080 0.00397 1.02440 D39 -3.11816 0.00002 0.00340 0.00086 0.00426 -3.11390 D40 2.14498 0.00001 0.00297 0.00097 0.00393 2.14892 D41 -2.13600 0.00001 0.00303 0.00088 0.00391 -2.13209 D42 0.00860 0.00002 0.00325 0.00094 0.00419 0.01279 D43 3.09906 -0.00002 -0.00327 -0.00060 -0.00386 3.09519 D44 -0.09789 -0.00001 -0.00209 -0.00036 -0.00245 -0.10034 D45 -0.01611 -0.00002 -0.00250 -0.00043 -0.00293 -0.01903 D46 3.07014 -0.00001 -0.00133 -0.00019 -0.00152 3.06862 D47 -0.00293 -0.00000 0.00001 0.00000 0.00001 -0.00292 D48 -3.13445 0.00000 0.00013 0.00015 0.00027 -3.13418 D49 3.13236 -0.00000 0.00070 0.00006 0.00077 3.13313 D50 0.00083 0.00000 0.00082 0.00021 0.00103 0.00187 D51 -3.13443 0.00001 0.00300 0.00056 0.00356 -3.13087 D52 0.06250 0.00001 0.00183 0.00031 0.00215 0.06465 D53 0.01332 0.00001 0.00232 0.00050 0.00282 0.01614 D54 -3.07293 0.00001 0.00115 0.00025 0.00140 -3.07153 D55 3.13196 0.00000 0.00460 0.00000 0.00460 3.13656 D56 -0.04697 0.00001 0.00456 -0.00012 0.00445 -0.04253 D57 -0.01977 0.00000 0.00448 -0.00014 0.00433 -0.01543 D58 3.08449 0.00001 0.00444 -0.00026 0.00418 3.08866 D59 -2.12889 -0.00001 -0.00321 -0.00086 -0.00406 -2.13295 D60 2.12800 -0.00001 -0.00330 -0.00086 -0.00416 2.12384 D61 -0.01127 -0.00002 -0.00340 -0.00087 -0.00426 -0.01553 D62 1.02341 -0.00001 -0.00308 -0.00070 -0.00378 1.01964 D63 -1.00289 -0.00001 -0.00317 -0.00070 -0.00387 -1.00676 D64 3.14103 -0.00001 -0.00327 -0.00071 -0.00398 3.13705 D65 -2.96336 -0.00002 -0.00103 -0.00019 -0.00122 -2.96458 D66 -0.38430 0.00006 0.00144 0.00092 0.00235 -0.38195 D67 0.21434 -0.00003 -0.00099 -0.00008 -0.00107 0.21328 D68 2.79340 0.00005 0.00148 0.00103 0.00251 2.79590 D69 -0.62182 0.00001 0.00271 -0.00022 0.00249 -0.61934 D70 -2.68768 0.00005 0.00244 -0.00019 0.00225 -2.68543 D71 1.54032 -0.00000 0.00256 -0.00024 0.00232 1.54263 D72 1.45048 -0.00001 0.00224 -0.00015 0.00208 1.45256 D73 -0.61538 0.00003 0.00197 -0.00012 0.00185 -0.61353 D74 -2.67057 -0.00002 0.00209 -0.00017 0.00192 -2.66865 D75 -2.81350 0.00001 0.00297 -0.00019 0.00277 -2.81073 D76 1.40383 0.00005 0.00270 -0.00016 0.00254 1.40636 D77 -0.65136 0.00000 0.00281 -0.00021 0.00260 -0.64876 D78 -1.78647 -0.00001 -0.00154 0.00036 -0.00119 -1.78766 D79 0.37018 0.00009 -0.00144 0.00036 -0.00108 0.36910 D80 2.46181 -0.00005 -0.00168 0.00042 -0.00126 2.46055 D81 2.43434 0.00005 -0.00081 0.00024 -0.00058 2.43377 D82 -1.69219 0.00015 -0.00070 0.00023 -0.00047 -1.69266 D83 0.39943 0.00001 -0.00094 0.00030 -0.00064 0.39879 D84 0.36289 0.00002 -0.00151 0.00034 -0.00117 0.36172 D85 2.51955 0.00011 -0.00140 0.00034 -0.00106 2.51848 D86 -1.67202 -0.00003 -0.00164 0.00040 -0.00124 -1.67326 D87 -0.82632 0.00002 0.00054 -0.00005 0.00049 -0.82583 D88 1.35873 -0.00000 -0.00003 0.00000 -0.00003 1.35870 D89 -2.97671 -0.00002 0.00064 -0.00008 0.00055 -2.97615 D90 0.60944 -0.00001 0.00018 -0.00032 -0.00013 0.60930 D91 -1.48953 0.00002 -0.00003 -0.00028 -0.00030 -1.48983 D92 2.79343 -0.00002 -0.00003 -0.00028 -0.00031 2.79312 D93 2.61162 -0.00001 0.00058 -0.00030 0.00028 2.61190 D94 0.51266 0.00001 0.00038 -0.00026 0.00012 0.51277 D95 -1.48757 -0.00002 0.00037 -0.00026 0.00011 -1.48746 D96 -1.50452 0.00002 0.00037 -0.00041 -0.00004 -1.50456 D97 2.67970 0.00004 0.00017 -0.00037 -0.00020 2.67950 D98 0.67947 0.00001 0.00016 -0.00037 -0.00021 0.67926 D99 -2.93428 -0.00002 0.00126 -0.00039 0.00087 -2.93341 D100 -0.80306 -0.00001 0.00136 -0.00047 0.00089 -0.80217 D101 1.29576 -0.00001 0.00114 -0.00025 0.00089 1.29665 D102 1.34830 -0.00001 0.00097 -0.00040 0.00056 1.34886 D103 -2.80366 -0.00001 0.00107 -0.00049 0.00059 -2.80307 D104 -0.70484 -0.00001 0.00085 -0.00027 0.00058 -0.70426 D105 -0.79827 -0.00002 0.00135 -0.00034 0.00101 -0.79726 D106 1.33295 -0.00002 0.00146 -0.00042 0.00103 1.33399 D107 -2.85141 -0.00002 0.00124 -0.00021 0.00103 -2.85038 D108 2.23110 -0.00001 0.00037 0.00079 0.00116 2.23225 D109 -1.93460 -0.00003 0.00025 0.00088 0.00113 -1.93347 D110 0.09059 -0.00001 0.00011 0.00074 0.00086 0.09145 D111 2.78773 0.00001 -0.00214 -0.00021 -0.00235 2.78538 D112 0.65416 -0.00009 -0.00186 -0.00021 -0.00207 0.65209 D113 -1.43694 0.00004 -0.00239 -0.00003 -0.00241 -1.43936 D114 -1.44073 -0.00005 -0.00216 -0.00022 -0.00238 -1.44311 D115 2.70889 -0.00015 -0.00187 -0.00023 -0.00210 2.70679 D116 0.61778 -0.00002 -0.00240 -0.00004 -0.00244 0.61534 D117 0.71006 -0.00003 -0.00243 -0.00017 -0.00260 0.70746 D118 -1.42350 -0.00013 -0.00215 -0.00017 -0.00232 -1.42582 D119 2.76858 0.00000 -0.00268 0.00002 -0.00266 2.76592 D120 1.24266 0.00001 -0.00406 0.00024 -0.00382 1.23884 D121 -0.93238 0.00005 -0.00352 0.00021 -0.00331 -0.93568 D122 -2.93715 0.00003 -0.00398 0.00023 -0.00375 -2.94090 D123 1.94262 0.00001 -0.00163 0.00079 -0.00084 1.94177 D124 -0.15212 0.00000 -0.00167 0.00067 -0.00100 -0.15312 D125 -2.27662 0.00001 -0.00170 0.00078 -0.00092 -2.27754 D126 -2.22666 -0.00001 -0.00132 0.00068 -0.00065 -2.22731 D127 1.96179 -0.00002 -0.00136 0.00056 -0.00080 1.96098 D128 -0.16271 -0.00001 -0.00139 0.00067 -0.00073 -0.16344 D129 -0.18826 0.00001 -0.00148 0.00076 -0.00072 -0.18898 D130 -2.28299 0.00000 -0.00152 0.00064 -0.00088 -2.28387 D131 1.87569 0.00001 -0.00155 0.00075 -0.00080 1.87489 D132 1.51080 -0.00002 -0.00004 -0.00028 -0.00033 1.51047 D133 -0.68641 -0.00001 -0.00003 -0.00024 -0.00027 -0.68668 D134 -2.64060 -0.00002 -0.00006 -0.00029 -0.00035 -2.64095 D135 0.95057 0.00005 -0.00014 0.00011 -0.00004 0.95053 D136 3.06583 0.00007 -0.00050 0.00022 -0.00028 3.06555 D137 -1.08284 -0.00004 -0.00068 0.00020 -0.00048 -1.08332 D138 -1.19576 -0.00000 -0.00023 0.00012 -0.00011 -1.19587 D139 0.91951 0.00001 -0.00059 0.00024 -0.00035 0.91915 D140 3.05403 -0.00009 -0.00077 0.00021 -0.00056 3.05347 D141 3.02011 0.00002 -0.00028 0.00007 -0.00022 3.01989 D142 -1.14781 0.00004 -0.00064 0.00018 -0.00046 -1.14827 D143 0.98671 -0.00006 -0.00082 0.00016 -0.00066 0.98605 D144 -2.06276 -0.00005 -0.00090 -0.00031 -0.00121 -2.06397 D145 -0.01736 -0.00003 -0.00065 -0.00034 -0.00099 -0.01835 D146 2.12921 -0.00005 -0.00089 -0.00031 -0.00120 2.12801 D147 -2.71426 0.00002 0.00161 0.00014 0.00175 -2.71251 D148 1.45682 0.00003 0.00137 0.00008 0.00145 1.45827 D149 -0.66174 -0.00000 0.00157 0.00022 0.00179 -0.65995 D150 1.44721 -0.00000 0.00146 0.00026 0.00172 1.44893 D151 -0.66490 0.00001 0.00122 0.00020 0.00142 -0.66348 D152 -2.78345 -0.00003 0.00142 0.00033 0.00176 -2.78169 D153 -0.58390 -0.00001 0.00127 0.00014 0.00142 -0.58248 D154 -2.69601 0.00000 0.00103 0.00009 0.00112 -2.69489 D155 1.46862 -0.00003 0.00124 0.00022 0.00146 1.47008 D156 -1.39351 0.00000 -0.00191 0.00089 -0.00101 -1.39453 D157 0.63671 -0.00000 -0.00179 0.00073 -0.00106 0.63565 D158 2.76860 0.00005 -0.00152 0.00087 -0.00064 2.76796 D159 -2.99959 -0.00008 0.00241 0.00037 0.00277 -2.99681 D160 0.42650 -0.00003 0.00067 -0.00006 0.00062 0.42711 D161 -0.83767 -0.00003 0.00230 0.00036 0.00266 -0.83500 D162 2.58842 0.00002 0.00057 -0.00007 0.00050 2.58892 D163 1.20081 -0.00008 0.00281 0.00030 0.00310 1.20391 D164 -1.65629 -0.00002 0.00107 -0.00013 0.00094 -1.65535 D165 1.68100 0.00003 0.00207 0.00035 0.00242 1.68342 D166 -0.38110 0.00003 0.00194 0.00024 0.00218 -0.37892 D167 -2.54991 0.00006 0.00182 0.00036 0.00218 -2.54773 D168 3.10570 -0.00001 -0.00140 0.00001 -0.00139 3.10431 D169 -0.09302 -0.00000 -0.00020 0.00026 0.00007 -0.09296 D170 -1.07655 -0.00000 -0.00133 0.00008 -0.00124 -1.07779 D171 2.00792 0.00001 -0.00012 0.00034 0.00021 2.00813 D172 1.02405 0.00001 -0.00136 0.00001 -0.00135 1.02270 D173 -2.17467 0.00002 -0.00016 0.00026 0.00011 -2.17457 D174 1.73885 0.00000 0.00203 -0.00086 0.00117 1.74002 D175 -0.29417 0.00000 0.00199 -0.00086 0.00113 -0.29304 D176 -2.49925 -0.00002 0.00207 -0.00080 0.00127 -2.49799 D177 2.71929 0.00016 -0.00023 0.00010 -0.00013 2.71915 D178 0.67023 0.00012 -0.00013 0.00005 -0.00008 0.67016 D179 -1.48730 0.00026 0.00031 0.00004 0.00035 -1.48695 D180 -2.07894 0.00001 -0.00271 0.00018 -0.00253 -2.08147 D181 -0.01233 -0.00001 -0.00255 0.00014 -0.00241 -0.01474 D182 2.11440 0.00000 -0.00254 0.00004 -0.00249 2.11191 D183 2.74688 -0.00002 -0.00029 -0.00021 -0.00050 2.74638 D184 0.51181 -0.00001 -0.00087 -0.00019 -0.00106 0.51076 D185 -1.69555 0.00001 -0.00063 -0.00019 -0.00083 -1.69638 D186 -1.53912 -0.00006 0.00425 0.00037 0.00462 -1.53450 D187 0.68760 -0.00005 0.00455 0.00032 0.00487 0.69246 D188 2.89875 -0.00007 0.00432 0.00035 0.00467 2.90342 D189 1.26769 -0.00001 -0.00007 0.00003 -0.00004 1.26765 D190 -0.98059 0.00007 -0.00030 0.00004 -0.00026 -0.98085 D191 -2.83311 -0.00010 -0.00048 -0.00007 -0.00055 -2.83366 D192 -0.46222 -0.00010 -0.03121 -0.00862 -0.03983 -0.50206 D193 -2.74052 -0.00013 -0.03110 -0.00866 -0.03975 -2.78028 D194 1.68106 -0.00004 -0.03116 -0.00865 -0.03981 1.64125 D195 -3.03976 0.00002 -0.00054 0.00007 -0.00047 -3.04023 D196 -1.17207 0.00003 -0.00062 0.00006 -0.00056 -1.17263 D197 1.04196 0.00002 -0.00043 0.00009 -0.00034 1.04162 D198 1.72503 0.00003 0.00064 0.00007 0.00071 1.72574 D199 -0.56277 0.00011 0.00042 -0.00000 0.00041 -0.56235 D200 -2.75401 0.00009 0.00031 0.00011 0.00042 -2.75359 D201 2.75910 0.00000 -0.00319 -0.00063 -0.00382 2.75528 D202 0.49322 -0.00003 -0.00362 -0.00090 -0.00452 0.48870 D203 -1.73130 -0.00005 -0.00255 -0.00064 -0.00319 -1.73449 D204 -2.66377 0.00014 -0.00389 -0.00067 -0.00456 -2.66834 D205 -0.45658 0.00010 -0.00402 -0.00062 -0.00464 -0.46122 D206 1.71281 0.00018 -0.00366 -0.00066 -0.00432 1.70849 D207 -3.02023 -0.00001 0.00255 0.00001 0.00256 -3.01767 D208 -0.81927 0.00001 0.00411 0.00046 0.00457 -0.81470 D209 1.46660 0.00001 0.00391 0.00040 0.00432 1.47091 Item Value Threshold Converged? Maximum Force 0.000259 0.002500 YES RMS Force 0.000046 0.001667 YES Maximum Displacement 0.062030 0.010000 NO RMS Displacement 0.005550 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.110813 -4.283313 -4.045893 2 1 0 -1.781620 -0.678739 1.284677 3 1 0 7.448121 0.524943 3.363968 4 1 0 5.237337 0.863446 2.403239 5 1 0 6.103983 -1.577777 -0.895791 6 1 0 9.150494 -0.220284 1.587606 7 1 0 8.568352 -1.634237 2.441541 8 1 0 -5.723653 1.324280 0.954021 9 1 0 2.851449 0.878036 2.551007 10 1 0 -4.025328 -0.322900 1.366240 11 1 0 3.487694 -1.373519 1.992210 12 1 0 -4.898534 1.888100 -1.667500 13 1 0 1.871001 1.165819 -0.328663 14 1 0 -4.390798 -1.406097 -1.474063 15 1 0 4.124356 -0.714515 -0.712369 16 1 0 -4.291088 3.374158 0.202689 17 1 0 -3.177861 2.157446 0.878377 18 1 0 3.271193 3.303739 1.295425 19 1 0 1.526005 3.014105 1.536357 20 1 0 1.874104 -4.385155 -2.061753 21 1 0 1.832885 -3.287027 -0.715161 22 1 0 10.405572 -2.983320 -0.651591 23 1 0 10.261847 -1.897874 0.671753 24 1 0 -7.254339 0.109330 -0.121157 25 1 0 0.404994 0.699876 1.350032 26 1 0 1.305143 -1.558885 0.731439 27 6 0 -1.735214 -3.817810 -3.137092 28 6 0 -1.630872 -1.366582 0.466179 29 6 0 -0.759335 -2.751692 -0.906411 30 6 0 -2.034592 -2.490932 -1.403648 31 6 0 0.057046 -3.601043 -1.689019 32 6 0 7.191615 0.029705 2.431988 33 6 0 5.967974 0.221955 1.925885 34 6 0 6.446886 -1.143742 0.037373 35 6 0 7.705884 -1.397757 0.459980 36 6 0 8.520815 -2.273884 -0.415597 37 6 0 8.241764 -0.826991 1.762870 38 6 0 -5.440032 0.728738 0.074402 39 6 0 2.330114 0.484995 1.664722 40 6 0 -4.657101 -0.542854 0.499284 41 6 0 3.067718 -0.779660 1.169349 42 6 0 -4.399569 1.460135 -0.793498 43 6 0 2.558392 1.441534 0.483184 44 6 0 -3.805467 -0.850378 -0.736614 45 6 0 4.190032 -0.204143 0.253897 46 6 0 -3.624382 2.543579 -0.043817 47 6 0 2.361893 2.902867 0.841166 48 7 0 -2.585408 -2.990289 -2.512367 49 7 0 -0.478366 -4.139479 -2.804933 50 7 0 -0.534730 -2.045019 0.266115 51 7 0 -2.602494 -1.593521 -0.499953 52 7 0 5.545820 -0.362142 0.722746 53 7 0 1.334176 -3.897308 -1.359926 54 7 0 9.807717 -2.522632 0.021362 55 8 0 -7.084740 -3.210765 1.906583 56 8 0 -5.876356 -1.433077 3.227848 57 8 0 -1.161378 1.531036 -2.317544 58 8 0 1.253410 5.612250 -1.596238 59 8 0 8.096552 -2.793519 -1.447685 60 8 0 -7.756359 -0.714994 1.540608 61 8 0 -0.728730 1.713470 0.276240 62 8 0 0.087304 5.032280 0.697832 63 8 0 -3.466694 0.450365 -1.252939 64 8 0 3.909055 1.195885 0.098163 65 8 0 -6.554315 0.431151 -0.726759 66 8 0 0.982698 0.255917 2.002671 67 8 0 2.216681 -1.561283 0.354857 68 8 0 -5.449158 -1.699254 0.790907 69 8 0 -2.593851 3.102303 -0.877814 70 8 0 2.109572 3.695979 -0.352421 71 8 0 -0.199349 3.594393 -1.467303 72 15 0 -6.656153 -1.669173 1.843404 73 15 0 -1.148989 2.393636 -0.978606 74 15 0 0.771081 4.537355 -0.512105 75 1 0 -7.842311 -3.392567 1.324867 76 1 0 -6.477713 -1.178950 3.948504 77 1 0 -1.921456 0.908411 -2.278226 78 1 0 0.678732 6.395574 -1.577040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809981 0.0299915 0.0251450 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.9767954418 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65162841 A.U. after 9 cycles Convg = 0.8451D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000301808 RMS 0.000053226 Step number 102 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.18D+00 RLast= 7.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.89557 0.00059 0.00179 0.00235 0.00264 Eigenvalues --- 0.00327 0.00391 0.00506 0.00596 0.00732 Eigenvalues --- 0.00819 0.00894 0.01090 0.01156 0.01172 Eigenvalues --- 0.01371 0.01478 0.01759 0.01805 0.01947 Eigenvalues --- 0.02080 0.02126 0.02220 0.02231 0.02270 Eigenvalues --- 0.02319 0.02345 0.02410 0.02470 0.02611 Eigenvalues --- 0.02621 0.02654 0.02756 0.02850 0.02933 Eigenvalues --- 0.03093 0.03157 0.03336 0.03604 0.03699 Eigenvalues --- 0.03788 0.04001 0.04079 0.04197 0.04444 Eigenvalues --- 0.04549 0.04792 0.04869 0.04929 0.05026 Eigenvalues --- 0.05088 0.05165 0.05307 0.05327 0.05501 Eigenvalues --- 0.05675 0.05690 0.05734 0.05809 0.05868 Eigenvalues --- 0.06016 0.06070 0.06201 0.06373 0.06437 Eigenvalues --- 0.06690 0.07080 0.07115 0.07148 0.07633 Eigenvalues --- 0.08113 0.08382 0.08540 0.08752 0.08893 Eigenvalues --- 0.10006 0.10443 0.11085 0.11123 0.11870 Eigenvalues --- 0.11992 0.12116 0.12795 0.13440 0.14149 Eigenvalues --- 0.14341 0.14593 0.14752 0.15137 0.15249 Eigenvalues --- 0.15412 0.15590 0.15751 0.15883 0.15912 Eigenvalues --- 0.15972 0.15987 0.16000 0.16003 0.16009 Eigenvalues --- 0.16065 0.16112 0.16190 0.16508 0.16576 Eigenvalues --- 0.16886 0.17113 0.17260 0.17810 0.18733 Eigenvalues --- 0.18980 0.19293 0.19941 0.20107 0.20500 Eigenvalues --- 0.20669 0.21016 0.21345 0.21549 0.21923 Eigenvalues --- 0.22178 0.22193 0.22776 0.23228 0.23417 Eigenvalues --- 0.23494 0.23668 0.24058 0.24668 0.24869 Eigenvalues --- 0.25008 0.25054 0.25152 0.25254 0.25345 Eigenvalues --- 0.25658 0.25817 0.26306 0.26800 0.27071 Eigenvalues --- 0.27639 0.27880 0.28172 0.29139 0.29609 Eigenvalues --- 0.29944 0.33740 0.33901 0.33988 0.34079 Eigenvalues --- 0.34154 0.34170 0.34243 0.34277 0.34314 Eigenvalues --- 0.34321 0.34326 0.34389 0.34463 0.34497 Eigenvalues --- 0.34585 0.34752 0.36393 0.36861 0.37257 Eigenvalues --- 0.38276 0.38660 0.39527 0.39995 0.40150 Eigenvalues --- 0.40744 0.41642 0.42345 0.43043 0.43724 Eigenvalues --- 0.44128 0.44339 0.44749 0.47618 0.48398 Eigenvalues --- 0.48455 0.48572 0.49173 0.49939 0.50574 Eigenvalues --- 0.50870 0.50957 0.51316 0.51770 0.52643 Eigenvalues --- 0.52859 0.53241 0.53430 0.54754 0.55343 Eigenvalues --- 0.55569 0.55899 0.56925 0.57326 0.57889 Eigenvalues --- 0.60667 0.61018 0.61173 0.61713 0.62139 Eigenvalues --- 0.62978 0.65644 0.69721 0.73213 0.75722 Eigenvalues --- 0.76698 0.76841 0.77435 0.80550 0.86145 Eigenvalues --- 0.92507 0.93964 0.94400 0.95161 0.98639 Eigenvalues --- 0.99450 1.00068 1.00267 1.00717 1.00953 Eigenvalues --- 1.66472 5.31209 19.301501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.895575 Eigenvector: 1 R1 0.01058 R2 0.00398 R3 0.01532 R4 0.01736 R5 0.00528 R6 -0.00082 R7 -0.00188 R8 -0.00928 R9 0.02120 R10 0.00388 R11 -0.00745 R12 0.00630 R13 -0.00199 R14 -0.00059 R15 0.00213 R16 0.00258 R17 -0.00587 R18 0.00372 R19 0.00091 R20 0.00392 R21 0.01722 R22 0.02311 R23 0.02640 R24 -0.00686 R25 0.02156 R26 0.01491 R27 -0.00195 R28 -0.00897 R29 -0.00290 R30 0.00004 R31 -0.00514 R32 0.02220 R33 0.02219 R34 -0.00721 R35 0.02762 R36 0.00284 R37 -0.02523 R38 -0.01007 R39 -0.00715 R40 0.01321 R41 0.01010 R42 0.00524 R43 0.00983 R44 -0.00824 R45 0.01590 R46 -0.00408 R47 -0.02268 R48 0.01164 R49 0.01116 R50 0.02517 R51 -0.00962 R52 0.07066 R53 -0.01417 R54 -0.00272 R55 -0.00746 R56 -0.03664 R57 0.00562 R58 0.01168 R59 0.03645 R60 0.01900 R61 -0.00259 R62 0.02140 R63 -0.00917 R64 0.00853 R65 0.04878 R66 -0.03191 R67 0.03237 R68 0.01386 R69 0.02357 R70 0.02027 R71 -0.00623 R72 -0.00747 R73 0.02304 R74 0.01884 R75 0.00366 R76 -0.00861 R77 0.00698 R78 -0.04786 R79 -0.01497 R80 0.02155 R81 -0.07561 R82 -0.07589 A1 0.00140 A2 0.00162 A3 -0.00228 A4 0.00834 A5 -0.01595 A6 0.00871 A7 -0.01492 A8 -0.00942 A9 0.02673 A10 0.01347 A11 0.00909 A12 -0.02261 A13 0.00035 A14 0.02714 A15 -0.02765 A16 -0.00401 A17 -0.00254 A18 0.00665 A19 -0.01077 A20 -0.00315 A21 0.01431 A22 -0.02196 A23 0.02336 A24 -0.00131 A25 0.00024 A26 0.01507 A27 -0.01521 A28 -0.01858 A29 0.00859 A30 0.01022 A31 -0.00472 A32 0.00842 A33 0.00497 A34 -0.00146 A35 0.00664 A36 -0.01315 A37 0.00767 A38 0.01313 A39 -0.00670 A40 0.00216 A41 -0.01974 A42 0.00465 A43 -0.01604 A44 -0.01948 A45 0.05044 A46 0.01099 A47 -0.00248 A48 -0.02845 A49 -0.01326 A50 -0.02268 A51 -0.00458 A52 0.02261 A53 0.02810 A54 -0.01128 A55 -0.00155 A56 0.01063 A57 0.00168 A58 0.02619 A59 -0.02983 A60 -0.00605 A61 -0.00617 A62 -0.02586 A63 0.01557 A64 -0.00318 A65 0.00053 A66 0.02149 A67 0.01244 A68 0.01912 A69 0.00176 A70 0.01676 A71 -0.00748 A72 -0.04339 A73 0.02341 A74 -0.01210 A75 -0.02655 A76 -0.07065 A77 -0.00605 A78 0.09403 A79 0.02329 A80 0.02002 A81 -0.01504 A82 -0.00103 A83 -0.02532 A84 -0.00304 A85 0.00625 A86 -0.01691 A87 -0.05766 A88 0.00546 A89 0.01046 A90 0.04874 A91 -0.00681 A92 -0.02646 A93 0.06651 A94 0.08357 A95 -0.02160 A96 -0.09631 A97 0.00073 A98 0.00433 A99 0.00252 A100 -0.01174 A101 0.03272 A102 -0.01894 A103 -0.02130 A104 -0.03884 A105 0.06237 A106 0.01580 A107 -0.00408 A108 0.03151 A109 0.01210 A110 0.01650 A111 0.00601 A112 -0.01229 A113 0.00409 A114 0.02200 A115 0.02103 A116 -0.00420 A117 0.03038 A118 -0.00947 A119 0.04104 A120 -0.09681 A121 0.03750 A122 0.07253 A123 -0.05167 A124 -0.09296 A125 -0.02626 A126 -0.00604 A127 0.02371 A128 0.03253 A129 -0.02453 A130 -0.00386 A131 0.03414 A132 -0.06413 A133 0.02141 A134 0.03661 A135 -0.08051 A136 0.05128 A137 0.00394 A138 0.04510 A139 0.06781 A140 0.00507 A141 0.02698 A142 -0.15387 D1 -0.02387 D2 0.03825 D3 0.02949 D4 -0.03242 D5 -0.01730 D6 0.04937 D7 0.03694 D8 0.03216 D9 -0.02840 D10 -0.03318 D11 -0.01554 D12 -0.00796 D13 0.02795 D14 0.03552 D15 0.02290 D16 0.04397 D17 -0.03083 D18 -0.00976 D19 -0.05211 D20 -0.00084 D21 -0.01279 D22 -0.02187 D23 -0.00565 D24 0.00797 D25 0.00180 D26 0.01542 D27 -0.00193 D28 -0.02195 D29 -0.06707 D30 0.02280 D31 -0.04586 D32 0.04400 D33 -0.00063 D34 0.01627 D35 -0.00817 D36 0.00873 D37 -0.02183 D38 -0.02352 D39 -0.02506 D40 -0.01430 D41 -0.01599 D42 -0.01754 D43 0.01737 D44 0.06612 D45 0.00177 D46 0.05053 D47 -0.01897 D48 -0.02982 D49 0.00032 D50 -0.01053 D51 0.01789 D52 -0.02757 D53 -0.00082 D54 -0.04628 D55 -0.01113 D56 -0.00401 D57 -0.00002 D58 0.00710 D59 0.01312 D60 0.01180 D61 0.01818 D62 0.00147 D63 0.00015 D64 0.00653 D65 -0.03283 D66 0.03518 D67 -0.03971 D68 0.02831 D69 -0.02026 D70 -0.00008 D71 -0.01593 D72 -0.00047 D73 0.01971 D74 0.00386 D75 -0.00232 D76 0.01786 D77 0.00201 D78 0.00089 D79 -0.03973 D80 -0.01455 D81 -0.01511 D82 -0.05573 D83 -0.03054 D84 0.00426 D85 -0.03636 D86 -0.01117 D87 0.04232 D88 0.03200 D89 0.02698 D90 -0.00102 D91 -0.02923 D92 -0.02300 D93 -0.02371 D94 -0.05191 D95 -0.04569 D96 -0.05231 D97 -0.08052 D98 -0.07429 D99 0.03862 D100 0.08332 D101 0.03473 D102 0.05873 D103 0.10343 D104 0.05484 D105 0.06954 D106 0.11425 D107 0.06566 D108 0.18100 D109 0.19504 D110 0.18728 D111 0.02789 D112 0.07787 D113 0.00467 D114 0.01450 D115 0.06448 D116 -0.00873 D117 0.05378 D118 0.10375 D119 0.03055 D120 0.00426 D121 0.00482 D122 -0.03227 D123 0.05221 D124 0.00929 D125 0.03331 D126 0.07151 D127 0.02860 D128 0.05262 D129 0.04756 D130 0.00465 D131 0.02867 D132 -0.06359 D133 -0.04042 D134 -0.05338 D135 -0.08485 D136 -0.08489 D137 -0.03303 D138 -0.05469 D139 -0.05473 D140 -0.00287 D141 -0.06810 D142 -0.06815 D143 -0.01629 D144 0.02208 D145 0.02296 D146 0.03177 D147 -0.08573 D148 -0.11427 D149 -0.07901 D150 -0.12714 D151 -0.15568 D152 -0.12042 D153 -0.09920 D154 -0.12774 D155 -0.09248 D156 -0.01937 D157 -0.00813 D158 -0.01564 D159 0.08422 D160 0.07573 D161 0.05585 D162 0.04736 D163 0.07090 D164 0.06241 D165 0.00828 D166 -0.00309 D167 0.03398 D168 -0.07829 D169 -0.03068 D170 -0.03378 D171 0.01383 D172 -0.07010 D173 -0.02249 D174 -0.02192 D175 -0.02758 D176 -0.00812 D177 0.02336 D178 0.04218 D179 -0.00486 D180 0.04219 D181 0.06015 D182 0.08766 D183 -0.00340 D184 -0.02073 D185 -0.02982 D186 0.10030 D187 0.09352 D188 0.09011 D189 0.00612 D190 -0.01354 D191 -0.06018 D192 0.03363 D193 -0.01398 D194 0.12009 D195 -0.13794 D196 -0.16615 D197 -0.14578 D198 -0.01162 D199 -0.03185 D200 0.01058 D201 -0.14100 D202 -0.18889 D203 -0.09165 D204 -0.17864 D205 -0.16526 D206 -0.12982 D207 0.11231 D208 0.17554 D209 0.07993 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.04305 -3.02230 -0.59373 2.43532 -0.28055 DIIS coeff's: -1.19245 0.45586 0.32255 -0.11204 -0.13822 DIIS coeff's: 0.08251 Cosine: 0.907 > 0.500 Length: 2.176 GDIIS step was calculated using 11 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00620677 RMS(Int)= 0.00008911 Iteration 2 RMS(Cart)= 0.00009942 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05597 -0.00000 0.00002 -0.00001 0.00002 2.05599 R2 2.04037 -0.00001 0.00003 -0.00001 0.00002 2.04039 R3 2.05246 -0.00001 -0.00000 0.00002 0.00002 2.05248 R4 2.04685 0.00000 0.00005 -0.00001 0.00004 2.04689 R5 2.04995 -0.00002 -0.00001 0.00001 -0.00000 2.04995 R6 2.09120 -0.00001 -0.00015 0.00001 -0.00014 2.09106 R7 2.08633 0.00000 0.00014 0.00001 0.00015 2.08648 R8 2.07770 -0.00001 0.00005 -0.00004 0.00001 2.07771 R9 2.08022 0.00001 -0.00005 -0.00004 -0.00009 2.08013 R10 2.06934 -0.00001 0.00006 -0.00003 0.00003 2.06937 R11 2.07539 -0.00001 0.00000 0.00001 0.00001 2.07540 R12 2.06664 0.00001 0.00001 0.00002 0.00004 2.06668 R13 2.07665 -0.00001 -0.00001 0.00003 0.00002 2.07667 R14 2.06600 0.00000 0.00001 0.00001 0.00001 2.06602 R15 2.06876 -0.00001 0.00000 0.00000 0.00001 2.06877 R16 2.06588 0.00000 0.00001 0.00002 0.00003 2.06591 R17 2.06916 -0.00001 0.00006 -0.00003 0.00002 2.06918 R18 2.06480 -0.00001 -0.00003 0.00001 -0.00002 2.06478 R19 2.06523 -0.00001 -0.00001 -0.00002 -0.00003 2.06520 R20 1.91047 -0.00003 0.00003 -0.00002 0.00001 1.91049 R21 1.92425 0.00000 0.00002 -0.00000 0.00002 1.92428 R22 1.91089 -0.00002 -0.00013 0.00004 -0.00010 1.91080 R23 1.90812 -0.00002 -0.00020 0.00004 -0.00015 1.90797 R24 1.85189 0.00001 -0.00006 0.00001 -0.00005 1.85184 R25 1.84844 0.00001 0.00002 -0.00004 -0.00001 1.84842 R26 1.86377 0.00013 -0.00002 -0.00005 -0.00007 1.86370 R27 2.53386 0.00002 0.00000 -0.00001 -0.00001 2.53385 R28 2.53073 0.00002 -0.00001 0.00000 -0.00001 2.53072 R29 2.46523 -0.00003 -0.00005 0.00003 -0.00001 2.46521 R30 2.62459 -0.00010 0.00000 -0.00002 -0.00002 2.62457 R31 2.63311 0.00002 0.00001 0.00003 0.00004 2.63316 R32 2.67271 -0.00003 -0.00002 0.00003 0.00000 2.67271 R33 2.62165 -0.00002 0.00007 -0.00002 0.00005 2.62170 R34 2.52264 -0.00000 0.00002 -0.00003 -0.00001 2.52263 R35 2.63515 0.00000 -0.00008 0.00003 -0.00006 2.63509 R36 2.55067 0.00001 -0.00000 -0.00000 -0.00000 2.55067 R37 2.55437 -0.00007 0.00006 -0.00003 0.00003 2.55440 R38 2.52856 0.00001 -0.00000 0.00002 0.00002 2.52858 R39 2.85621 0.00000 0.00004 0.00002 0.00006 2.85627 R40 2.65029 -0.00006 -0.00009 0.00003 -0.00006 2.65023 R41 2.55511 -0.00001 -0.00004 -0.00001 -0.00005 2.55507 R42 2.59970 0.00003 0.00009 -0.00002 0.00007 2.59977 R43 2.80186 -0.00004 0.00034 -0.00009 0.00025 2.80211 R44 2.87242 -0.00000 -0.00006 0.00003 -0.00004 2.87239 R45 2.61092 0.00004 -0.00051 0.00005 -0.00045 2.61047 R46 2.32615 -0.00002 -0.00003 0.00005 0.00002 2.32617 R47 2.93392 0.00000 0.00035 -0.00012 0.00023 2.93415 R48 2.90966 0.00001 0.00002 -0.00008 -0.00006 2.90960 R49 2.65373 0.00001 -0.00021 0.00012 -0.00009 2.65364 R50 2.92072 0.00010 0.00031 -0.00001 0.00030 2.92102 R51 2.90496 0.00009 -0.00017 0.00003 -0.00014 2.90482 R52 2.66057 -0.00000 0.00007 0.00001 0.00008 2.66065 R53 2.89523 -0.00001 -0.00001 0.00010 0.00009 2.89531 R54 2.70545 0.00003 -0.00040 0.00011 -0.00029 2.70516 R55 2.94510 -0.00001 -0.00032 0.00017 -0.00015 2.94495 R56 2.67154 -0.00001 -0.00003 -0.00001 -0.00005 2.67149 R57 2.88874 -0.00004 0.00006 -0.00009 -0.00004 2.88870 R58 2.73911 -0.00007 -0.00019 0.00006 -0.00012 2.73899 R59 2.86732 0.00008 0.00005 -0.00002 0.00003 2.86735 R60 2.69435 -0.00000 -0.00006 0.00003 -0.00004 2.69431 R61 2.70925 0.00000 0.00006 0.00009 0.00015 2.70939 R62 2.72100 -0.00009 -0.00003 -0.00000 -0.00003 2.72098 R63 2.72733 0.00001 -0.00010 0.00005 -0.00005 2.72728 R64 2.71442 0.00002 0.00042 -0.00009 0.00032 2.71475 R65 2.71866 0.00004 -0.00045 0.00011 -0.00034 2.71831 R66 2.74976 0.00019 0.00052 0.00003 0.00055 2.75031 R67 3.02603 -0.00002 0.00013 -0.00001 0.00012 3.02615 R68 1.83737 -0.00001 0.00002 0.00000 0.00003 1.83740 R69 3.03565 -0.00001 -0.00008 0.00001 -0.00008 3.03557 R70 1.83756 -0.00000 0.00004 -0.00000 0.00004 1.83760 R71 3.00994 -0.00003 -0.00004 0.00003 -0.00001 3.00993 R72 1.85821 -0.00004 -0.00007 0.00003 -0.00004 1.85817 R73 3.02556 -0.00001 -0.00022 0.00002 -0.00019 3.02537 R74 1.83627 -0.00001 0.00005 0.00001 0.00006 1.83633 R75 2.81093 0.00001 -0.00003 0.00001 -0.00002 2.81091 R76 2.81175 0.00001 -0.00015 -0.00000 -0.00015 2.81159 R77 2.78787 -0.00003 -0.00011 -0.00002 -0.00013 2.78774 R78 3.02680 -0.00005 0.00043 -0.00009 0.00033 3.02714 R79 3.04709 0.00005 0.00010 -0.00000 0.00010 3.04719 R80 3.00280 0.00006 -0.00015 -0.00003 -0.00018 3.00262 R81 3.03679 -0.00030 0.00003 0.00000 0.00003 3.03683 R82 3.12995 0.00010 0.00058 0.00018 0.00076 3.13070 A1 2.02011 -0.00001 0.00005 -0.00005 -0.00001 2.02010 A2 2.01353 -0.00001 0.00002 -0.00001 0.00000 2.01353 A3 2.24946 0.00001 -0.00006 0.00007 0.00001 2.24946 A4 2.17108 0.00001 0.00010 -0.00006 0.00004 2.17112 A5 2.13383 -0.00001 -0.00012 -0.00000 -0.00012 2.13370 A6 1.97813 -0.00000 0.00001 0.00006 0.00008 1.97821 A7 2.02997 0.00003 -0.00009 0.00005 -0.00004 2.02992 A8 1.93312 0.00000 0.00002 -0.00003 -0.00001 1.93311 A9 2.31872 -0.00004 0.00005 -0.00001 0.00004 2.31876 A10 2.21933 -0.00001 0.00004 -0.00002 0.00002 2.21936 A11 1.83579 -0.00005 -0.00003 0.00006 0.00003 1.83581 A12 2.22804 0.00007 -0.00001 -0.00004 -0.00005 2.22800 A13 2.05790 -0.00002 0.00006 -0.00004 0.00002 2.05792 A14 2.14394 -0.00005 -0.00003 0.00005 0.00001 2.14395 A15 2.08132 0.00007 -0.00003 -0.00000 -0.00003 2.08129 A16 2.06578 0.00001 0.00002 0.00002 0.00004 2.06582 A17 2.06489 -0.00000 0.00000 -0.00000 0.00000 2.06489 A18 2.15242 -0.00000 -0.00002 -0.00002 -0.00004 2.15238 A19 2.13562 0.00001 0.00001 0.00005 0.00007 2.13569 A20 2.00610 -0.00001 -0.00002 -0.00004 -0.00006 2.00604 A21 2.14112 0.00001 -0.00002 -0.00002 -0.00004 2.14109 A22 2.08063 0.00001 0.00011 -0.00012 -0.00001 2.08062 A23 2.03627 -0.00001 -0.00001 0.00006 0.00005 2.03632 A24 2.16627 0.00000 -0.00009 0.00005 -0.00004 2.16623 A25 2.02441 0.00000 -0.00018 0.00003 -0.00015 2.02427 A26 2.12426 -0.00001 0.00005 -0.00006 -0.00001 2.12424 A27 2.13447 0.00001 0.00013 0.00003 0.00016 2.13462 A28 2.01703 0.00000 0.00001 0.00011 0.00011 2.01714 A29 2.15933 0.00001 -0.00006 -0.00005 -0.00012 2.15922 A30 2.10621 -0.00002 0.00006 -0.00005 0.00001 2.10622 A31 1.82897 -0.00000 0.00000 0.00000 0.00000 1.82897 A32 1.90701 -0.00000 -0.00009 -0.00002 -0.00011 1.90690 A33 1.93866 0.00001 -0.00013 0.00005 -0.00008 1.93858 A34 1.92605 0.00001 0.00005 -0.00002 0.00004 1.92609 A35 1.93546 -0.00001 0.00022 -0.00005 0.00017 1.93563 A36 1.92554 -0.00000 -0.00006 0.00003 -0.00003 1.92551 A37 1.93347 -0.00003 -0.00057 0.00015 -0.00041 1.93306 A38 1.94763 0.00001 -0.00017 0.00005 -0.00012 1.94751 A39 1.94607 -0.00000 -0.00006 0.00005 -0.00001 1.94606 A40 1.77475 -0.00002 0.00011 0.00006 0.00017 1.77492 A41 1.96352 0.00002 0.00029 -0.00009 0.00019 1.96371 A42 1.89154 0.00002 0.00044 -0.00023 0.00021 1.89175 A43 1.90095 -0.00002 -0.00000 -0.00007 -0.00007 1.90087 A44 1.90321 -0.00000 0.00044 0.00004 0.00048 1.90369 A45 1.89450 -0.00003 -0.00000 -0.00024 -0.00024 1.89426 A46 1.76392 -0.00001 -0.00016 0.00002 -0.00014 1.76379 A47 1.98289 0.00003 -0.00007 0.00026 0.00019 1.98308 A48 2.01291 0.00003 -0.00018 -0.00000 -0.00018 2.01273 A49 1.92100 -0.00004 -0.00031 0.00004 -0.00027 1.92073 A50 1.93721 -0.00000 -0.00001 -0.00009 -0.00011 1.93710 A51 1.89670 0.00001 0.00035 -0.00013 0.00022 1.89692 A52 1.79666 -0.00002 0.00048 0.00008 0.00056 1.79722 A53 2.02451 0.00000 -0.00033 0.00010 -0.00023 2.02428 A54 1.88569 0.00005 -0.00017 -0.00000 -0.00018 1.88551 A55 1.96579 -0.00001 -0.00033 0.00003 -0.00030 1.96550 A56 1.94379 -0.00001 0.00001 -0.00003 -0.00002 1.94378 A57 1.94218 -0.00001 0.00010 0.00004 0.00014 1.94232 A58 1.80265 -0.00001 0.00018 -0.00008 0.00010 1.80275 A59 1.92811 0.00003 0.00000 -0.00003 -0.00002 1.92809 A60 1.87471 0.00001 0.00006 0.00005 0.00011 1.87482 A61 1.90504 -0.00002 0.00002 -0.00008 -0.00006 1.90498 A62 1.92404 0.00005 0.00005 -0.00012 -0.00007 1.92397 A63 1.88908 0.00004 -0.00003 0.00015 0.00012 1.88920 A64 1.98549 0.00006 -0.00037 0.00016 -0.00020 1.98529 A65 1.85736 0.00002 0.00028 -0.00010 0.00018 1.85754 A66 1.89952 -0.00014 0.00006 -0.00001 0.00005 1.89957 A67 1.89528 -0.00000 -0.00035 -0.00006 -0.00041 1.89487 A68 1.91233 -0.00003 -0.00053 0.00001 -0.00052 1.91181 A69 1.92819 0.00001 -0.00011 0.00015 0.00004 1.92823 A70 1.98091 0.00009 0.00065 0.00008 0.00073 1.98164 A71 1.81422 -0.00002 0.00019 -0.00013 0.00007 1.81428 A72 1.93085 -0.00005 0.00017 -0.00005 0.00012 1.93097 A73 1.92682 -0.00002 0.00019 -0.00014 0.00005 1.92687 A74 1.87245 0.00010 -0.00021 0.00002 -0.00019 1.87227 A75 1.92119 0.00001 0.00004 -0.00012 -0.00007 1.92112 A76 2.02339 -0.00002 -0.00035 0.00002 -0.00033 2.02306 A77 1.81184 0.00004 0.00042 -0.00010 0.00032 1.81217 A78 1.90713 -0.00012 -0.00007 0.00031 0.00024 1.90737 A79 1.87874 0.00000 0.00034 -0.00018 0.00016 1.87890 A80 1.86717 -0.00002 0.00012 -0.00000 0.00012 1.86729 A81 1.92513 -0.00000 -0.00045 0.00019 -0.00026 1.92487 A82 2.03225 0.00002 0.00001 0.00000 0.00002 2.03226 A83 1.85745 0.00001 -0.00003 -0.00002 -0.00005 1.85741 A84 1.90253 -0.00002 -0.00004 0.00002 -0.00002 1.90251 A85 1.90362 -0.00000 0.00001 -0.00005 -0.00004 1.90359 A86 1.91750 0.00006 -0.00018 -0.00008 -0.00026 1.91725 A87 1.84679 0.00004 -0.00001 0.00010 0.00009 1.84688 A88 1.94969 -0.00004 -0.00029 0.00010 -0.00019 1.94950 A89 1.91037 0.00002 0.00003 -0.00006 -0.00003 1.91034 A90 1.93286 -0.00008 0.00045 -0.00001 0.00044 1.93330 A91 1.91209 0.00001 0.00010 0.00010 0.00020 1.91230 A92 1.92161 -0.00005 0.00051 0.00009 0.00060 1.92220 A93 1.86018 -0.00008 0.00037 0.00005 0.00042 1.86059 A94 1.92534 0.00002 -0.00004 0.00005 0.00001 1.92535 A95 1.91100 0.00002 -0.00027 -0.00005 -0.00031 1.91069 A96 1.93250 0.00009 -0.00066 -0.00024 -0.00090 1.93160 A97 1.93499 -0.00001 0.00002 -0.00003 -0.00001 1.93498 A98 2.07318 -0.00000 0.00001 -0.00001 -0.00000 2.07318 A99 1.83225 0.00000 -0.00005 -0.00001 -0.00006 1.83219 A100 1.84529 0.00005 0.00004 -0.00007 -0.00003 1.84525 A101 2.23589 -0.00025 0.00008 -0.00005 0.00003 2.23592 A102 2.17527 0.00019 0.00007 0.00013 0.00021 2.17548 A103 2.05653 -0.00000 0.00000 -0.00000 0.00000 2.05653 A104 2.11281 0.00000 0.00003 -0.00007 -0.00004 2.11277 A105 2.11257 -0.00000 0.00001 0.00006 0.00007 2.11264 A106 2.05693 0.00001 0.00010 0.00001 0.00012 2.05705 A107 2.02789 0.00000 -0.00018 0.00013 -0.00004 2.02785 A108 2.07777 -0.00001 -0.00010 0.00015 0.00005 2.07783 A109 2.03157 0.00002 0.00090 -0.00002 0.00089 2.03246 A110 2.00672 0.00001 0.00084 0.00001 0.00087 2.00759 A111 2.10741 0.00000 0.00123 -0.00014 0.00110 2.10851 A112 1.94437 -0.00001 -0.00015 0.00001 -0.00014 1.94423 A113 1.95726 -0.00002 0.00003 0.00000 0.00003 1.95729 A114 1.89158 0.00001 -0.00008 -0.00002 -0.00010 1.89148 A115 1.92801 -0.00001 0.00191 0.00055 0.00247 1.93047 A116 1.94361 -0.00000 0.00020 0.00014 0.00034 1.94395 A117 1.90070 0.00003 -0.00026 -0.00001 -0.00027 1.90043 A118 1.85859 -0.00000 0.00002 -0.00003 -0.00001 1.85858 A119 1.90840 0.00004 0.00004 0.00007 0.00011 1.90851 A120 1.91245 0.00015 -0.00011 0.00024 0.00012 1.91258 A121 2.13599 -0.00012 -0.00020 0.00003 -0.00017 2.13583 A122 2.10298 -0.00000 0.00016 0.00006 0.00021 2.10320 A123 2.11425 0.00024 -0.00171 0.00017 -0.00154 2.11272 A124 2.20962 0.00009 -0.00056 -0.00065 -0.00120 2.20841 A125 1.81050 0.00000 0.00004 -0.00001 0.00004 1.81053 A126 2.01265 0.00001 -0.00001 0.00002 0.00001 2.01266 A127 1.78190 0.00002 -0.00011 0.00001 -0.00009 1.78180 A128 2.02662 -0.00002 0.00017 -0.00003 0.00015 2.02677 A129 1.77549 0.00003 -0.00005 -0.00006 -0.00010 1.77539 A130 2.02156 -0.00004 -0.00007 0.00005 -0.00003 2.02153 A131 2.05283 -0.00003 0.00022 0.00001 0.00023 2.05306 A132 1.85833 -0.00006 -0.00011 -0.00005 -0.00016 1.85818 A133 1.72503 0.00006 -0.00022 -0.00001 -0.00023 1.72480 A134 1.98371 0.00002 -0.00023 0.00020 -0.00003 1.98368 A135 2.01654 -0.00005 -0.00021 -0.00005 -0.00026 2.01628 A136 1.79275 0.00007 0.00060 -0.00014 0.00046 1.79321 A137 2.05980 0.00002 0.00170 0.00041 0.00211 2.06191 A138 1.74139 -0.00008 -0.00165 -0.00030 -0.00196 1.73944 A139 1.73982 -0.00009 0.00087 -0.00001 0.00086 1.74068 A140 2.07788 0.00002 0.00038 -0.00011 0.00027 2.07815 A141 1.97405 0.00002 -0.00115 -0.00028 -0.00143 1.97263 A142 1.82351 0.00010 -0.00020 0.00031 0.00011 1.82362 D1 3.12552 -0.00001 -0.00035 0.00033 -0.00002 3.12550 D2 -0.03140 -0.00003 -0.00033 0.00040 0.00007 -0.03133 D3 -3.14123 -0.00001 0.00021 -0.00018 0.00003 -3.14120 D4 0.01564 0.00001 0.00019 -0.00025 -0.00005 0.01559 D5 -3.10460 0.00001 0.00034 0.00003 0.00037 -3.10423 D6 0.01876 -0.00002 0.00023 -0.00018 0.00005 0.01881 D7 3.10492 -0.00001 -0.00038 0.00007 -0.00031 3.10462 D8 0.20379 0.00001 -0.00126 0.00002 -0.00123 0.20255 D9 -0.01887 0.00003 -0.00027 0.00027 -0.00000 -0.01887 D10 -2.92001 0.00004 -0.00115 0.00022 -0.00093 -2.92094 D11 0.04324 0.00002 0.00027 -0.00004 0.00023 0.04347 D12 -3.09205 0.00004 0.00041 -0.00011 0.00030 -3.09175 D13 3.13575 -0.00002 -0.00019 0.00021 0.00002 3.13577 D14 0.00047 0.00001 -0.00005 0.00014 0.00009 0.00056 D15 -0.05707 -0.00003 -0.00041 0.00022 -0.00019 -0.05726 D16 3.09290 -0.00005 -0.00030 0.00013 -0.00016 3.09274 D17 -3.13605 0.00001 0.00018 -0.00010 0.00008 -3.13597 D18 0.01392 -0.00001 0.00029 -0.00019 0.00011 0.01403 D19 -0.01157 0.00001 -0.00011 0.00002 -0.00009 -0.01166 D20 3.07000 -0.00003 -0.00068 0.00033 -0.00035 3.06965 D21 -0.00058 0.00001 0.00008 -0.00024 -0.00016 -0.00074 D22 3.13332 -0.00002 -0.00009 -0.00015 -0.00024 3.13308 D23 0.01019 -0.00002 0.00018 -0.00023 -0.00005 0.01014 D24 2.92202 -0.00011 0.00102 -0.00022 0.00080 2.92283 D25 -3.12505 0.00000 0.00032 -0.00031 0.00001 -3.12504 D26 -0.21322 -0.00009 0.00116 -0.00029 0.00087 -0.21235 D27 0.03195 0.00002 0.00021 -0.00010 0.00011 0.03207 D28 -3.11771 0.00004 0.00010 -0.00002 0.00009 -3.11762 D29 -2.96989 -0.00001 -0.00080 0.00010 -0.00070 -2.97059 D30 -0.34643 0.00000 -0.00109 0.00069 -0.00040 -0.34683 D31 0.18019 -0.00003 -0.00069 0.00001 -0.00067 0.17952 D32 2.80365 -0.00002 -0.00097 0.00060 -0.00037 2.80327 D33 0.01832 -0.00000 -0.00028 0.00004 -0.00024 0.01808 D34 3.13053 -0.00000 -0.00150 -0.00008 -0.00158 3.12895 D35 -3.10836 -0.00000 -0.00011 -0.00003 -0.00015 -3.10851 D36 0.00385 -0.00000 -0.00134 -0.00015 -0.00149 0.00236 D37 -0.97777 0.00001 0.00555 0.00026 0.00581 -0.97196 D38 1.02440 0.00001 0.00553 0.00024 0.00578 1.03018 D39 -3.11390 0.00001 0.00581 0.00019 0.00600 -3.10790 D40 2.14892 0.00001 0.00539 0.00033 0.00572 2.15464 D41 -2.13209 0.00001 0.00537 0.00031 0.00569 -2.12641 D42 0.01279 0.00001 0.00564 0.00026 0.00590 0.01869 D43 3.09519 -0.00000 -0.00468 -0.00010 -0.00478 3.09042 D44 -0.10034 -0.00000 -0.00365 -0.00035 -0.00401 -0.10435 D45 -0.01903 -0.00000 -0.00354 0.00001 -0.00352 -0.02256 D46 3.06862 -0.00000 -0.00251 -0.00024 -0.00275 3.06587 D47 -0.00292 0.00000 0.00015 0.00010 0.00025 -0.00267 D48 -3.13418 0.00001 0.00056 0.00019 0.00075 -3.13343 D49 3.13313 0.00000 0.00115 0.00008 0.00123 3.13435 D50 0.00187 0.00000 0.00156 0.00017 0.00173 0.00360 D51 -3.13087 0.00000 0.00438 -0.00004 0.00434 -3.12653 D52 0.06465 -0.00000 0.00336 0.00022 0.00357 0.06822 D53 0.01614 0.00000 0.00341 -0.00002 0.00338 0.01952 D54 -3.07153 0.00000 0.00238 0.00024 0.00262 -3.06891 D55 3.13656 -0.00003 0.00331 -0.00040 0.00291 3.13947 D56 -0.04253 -0.00002 0.00343 -0.00037 0.00306 -0.03946 D57 -0.01543 -0.00003 0.00289 -0.00049 0.00240 -0.01304 D58 3.08866 -0.00002 0.00301 -0.00046 0.00255 3.09122 D59 -2.13295 -0.00001 -0.00548 -0.00029 -0.00577 -2.13872 D60 2.12384 -0.00001 -0.00554 -0.00030 -0.00584 2.11800 D61 -0.01553 -0.00001 -0.00571 -0.00026 -0.00598 -0.02151 D62 1.01964 -0.00000 -0.00504 -0.00020 -0.00524 1.01440 D63 -1.00676 -0.00000 -0.00509 -0.00020 -0.00530 -1.01206 D64 3.13705 -0.00001 -0.00527 -0.00017 -0.00544 3.13161 D65 -2.96458 -0.00001 -0.00161 0.00042 -0.00119 -2.96576 D66 -0.38195 0.00006 0.00429 0.00012 0.00441 -0.37754 D67 0.21328 -0.00002 -0.00173 0.00039 -0.00133 0.21194 D68 2.79590 0.00005 0.00417 0.00010 0.00427 2.80017 D69 -0.61934 0.00001 0.00212 -0.00020 0.00192 -0.61741 D70 -2.68543 0.00004 0.00202 -0.00015 0.00187 -2.68356 D71 1.54263 -0.00001 0.00209 -0.00026 0.00182 1.54446 D72 1.45256 -0.00000 0.00174 -0.00005 0.00169 1.45425 D73 -0.61353 0.00003 0.00164 0.00000 0.00164 -0.61189 D74 -2.66865 -0.00002 0.00170 -0.00011 0.00159 -2.66706 D75 -2.81073 0.00002 0.00243 -0.00032 0.00211 -2.80862 D76 1.40636 0.00005 0.00233 -0.00027 0.00206 1.40842 D77 -0.64876 0.00000 0.00239 -0.00038 0.00201 -0.64674 D78 -1.78766 0.00000 -0.00111 0.00044 -0.00067 -1.78833 D79 0.36910 0.00009 -0.00129 0.00034 -0.00095 0.36816 D80 2.46055 -0.00004 -0.00124 0.00036 -0.00088 2.45967 D81 2.43377 0.00005 -0.00044 0.00021 -0.00023 2.43354 D82 -1.69266 0.00013 -0.00062 0.00011 -0.00051 -1.69316 D83 0.39879 0.00001 -0.00057 0.00013 -0.00044 0.39835 D84 0.36172 0.00003 -0.00100 0.00038 -0.00062 0.36110 D85 2.51848 0.00011 -0.00118 0.00028 -0.00090 2.51759 D86 -1.67326 -0.00002 -0.00113 0.00030 -0.00083 -1.67409 D87 -0.82583 0.00001 0.00082 -0.00003 0.00079 -0.82504 D88 1.35870 -0.00001 0.00024 0.00015 0.00039 1.35908 D89 -2.97615 -0.00002 0.00077 0.00004 0.00081 -2.97534 D90 0.60930 -0.00001 -0.00084 -0.00006 -0.00090 0.60840 D91 -1.48983 0.00002 -0.00079 0.00000 -0.00079 -1.49062 D92 2.79312 -0.00000 -0.00095 -0.00001 -0.00096 2.79216 D93 2.61190 -0.00002 -0.00042 -0.00003 -0.00045 2.61145 D94 0.51277 0.00001 -0.00038 0.00004 -0.00034 0.51243 D95 -1.48746 -0.00002 -0.00054 0.00003 -0.00051 -1.48798 D96 -1.50456 0.00002 -0.00079 0.00012 -0.00067 -1.50522 D97 2.67950 0.00005 -0.00074 0.00018 -0.00056 2.67894 D98 0.67926 0.00003 -0.00090 0.00018 -0.00073 0.67853 D99 -2.93341 -0.00002 -0.00013 -0.00020 -0.00033 -2.93374 D100 -0.80217 0.00001 -0.00062 -0.00019 -0.00080 -0.80297 D101 1.29665 -0.00002 0.00006 -0.00028 -0.00022 1.29643 D102 1.34886 0.00001 -0.00021 -0.00015 -0.00036 1.34850 D103 -2.80307 0.00004 -0.00070 -0.00014 -0.00084 -2.80391 D104 -0.70426 0.00001 -0.00002 -0.00023 -0.00025 -0.70451 D105 -0.79726 -0.00004 0.00009 -0.00048 -0.00040 -0.79766 D106 1.33399 -0.00001 -0.00041 -0.00047 -0.00087 1.33311 D107 -2.85038 -0.00004 0.00027 -0.00056 -0.00029 -2.85067 D108 2.23225 -0.00000 0.00360 0.00176 0.00536 2.23761 D109 -1.93347 -0.00003 0.00355 0.00167 0.00522 -1.92825 D110 0.09145 -0.00000 0.00316 0.00189 0.00505 0.09649 D111 2.78538 0.00001 -0.00236 0.00000 -0.00236 2.78302 D112 0.65209 -0.00009 -0.00197 0.00007 -0.00191 0.65018 D113 -1.43936 0.00003 -0.00199 -0.00026 -0.00224 -1.44160 D114 -1.44311 -0.00005 -0.00246 0.00005 -0.00241 -1.44552 D115 2.70679 -0.00015 -0.00207 0.00011 -0.00196 2.70483 D116 0.61534 -0.00003 -0.00209 -0.00021 -0.00230 0.61305 D117 0.70746 -0.00003 -0.00268 0.00021 -0.00246 0.70500 D118 -1.42582 -0.00013 -0.00229 0.00028 -0.00201 -1.42783 D119 2.76592 -0.00001 -0.00230 -0.00005 -0.00235 2.76357 D120 1.23884 0.00004 -0.00311 0.00074 -0.00237 1.23648 D121 -0.93568 0.00009 -0.00274 0.00072 -0.00202 -0.93770 D122 -2.94090 0.00007 -0.00303 0.00056 -0.00247 -2.94337 D123 1.94177 0.00001 0.00125 0.00008 0.00133 1.94310 D124 -0.15312 0.00001 0.00082 0.00022 0.00104 -0.15208 D125 -2.27754 0.00001 0.00088 0.00020 0.00108 -2.27646 D126 -2.22731 -0.00002 0.00097 0.00006 0.00103 -2.22628 D127 1.96098 -0.00002 0.00054 0.00020 0.00074 1.96172 D128 -0.16344 -0.00002 0.00060 0.00018 0.00078 -0.16266 D129 -0.18898 0.00002 0.00109 0.00001 0.00110 -0.18788 D130 -2.28387 0.00002 0.00066 0.00015 0.00081 -2.28306 D131 1.87489 0.00002 0.00072 0.00013 0.00085 1.87574 D132 1.51047 -0.00002 -0.00118 0.00007 -0.00111 1.50936 D133 -0.68668 -0.00002 -0.00083 0.00002 -0.00081 -0.68749 D134 -2.64095 -0.00003 -0.00107 0.00010 -0.00097 -2.64193 D135 0.95053 0.00005 0.00154 -0.00004 0.00150 0.95203 D136 3.06555 0.00006 0.00124 -0.00009 0.00115 3.06670 D137 -1.08332 0.00000 0.00140 -0.00011 0.00129 -1.08203 D138 -1.19587 0.00000 0.00174 0.00004 0.00178 -1.19409 D139 0.91915 0.00002 0.00144 -0.00001 0.00143 0.92058 D140 3.05347 -0.00004 0.00160 -0.00003 0.00157 3.05504 D141 3.01989 0.00004 0.00157 0.00007 0.00164 3.02153 D142 -1.14827 0.00005 0.00127 0.00002 0.00129 -1.14698 D143 0.98605 -0.00001 0.00143 0.00000 0.00143 0.98748 D144 -2.06397 -0.00003 -0.00099 -0.00018 -0.00117 -2.06514 D145 -0.01835 -0.00003 -0.00084 -0.00024 -0.00108 -0.01943 D146 2.12801 -0.00003 -0.00107 -0.00011 -0.00119 2.12683 D147 -2.71251 0.00004 0.00102 0.00120 0.00221 -2.71029 D148 1.45827 0.00006 0.00058 0.00098 0.00156 1.45983 D149 -0.65995 -0.00003 0.00138 0.00116 0.00254 -0.65740 D150 1.44893 -0.00000 0.00140 0.00122 0.00262 1.45155 D151 -0.66348 0.00001 0.00096 0.00100 0.00197 -0.66151 D152 -2.78169 -0.00007 0.00177 0.00119 0.00295 -2.77874 D153 -0.58248 0.00001 0.00063 0.00136 0.00199 -0.58049 D154 -2.69489 0.00002 0.00019 0.00115 0.00134 -2.69355 D155 1.47008 -0.00007 0.00100 0.00133 0.00232 1.47240 D156 -1.39453 0.00000 0.00080 0.00042 0.00122 -1.39331 D157 0.63565 -0.00000 0.00045 0.00035 0.00080 0.63646 D158 2.76796 0.00007 0.00143 0.00035 0.00177 2.76974 D159 -2.99681 -0.00007 -0.00076 0.00018 -0.00058 -2.99739 D160 0.42711 -0.00002 -0.00179 0.00015 -0.00163 0.42548 D161 -0.83500 -0.00003 -0.00092 0.00003 -0.00089 -0.83589 D162 2.58892 0.00003 -0.00195 0.00000 -0.00194 2.58698 D163 1.20391 -0.00007 -0.00065 0.00013 -0.00052 1.20340 D164 -1.65535 -0.00002 -0.00168 0.00011 -0.00157 -1.65691 D165 1.68342 0.00003 0.00230 0.00003 0.00233 1.68575 D166 -0.37892 0.00003 0.00182 0.00030 0.00212 -0.37680 D167 -2.54773 0.00009 0.00202 0.00017 0.00219 -2.54553 D168 3.10431 -0.00000 -0.00256 -0.00018 -0.00273 3.10158 D169 -0.09296 -0.00000 -0.00150 -0.00044 -0.00194 -0.09490 D170 -1.07779 -0.00000 -0.00201 -0.00041 -0.00242 -1.08021 D171 2.00813 0.00000 -0.00095 -0.00067 -0.00163 2.00650 D172 1.02270 0.00001 -0.00207 -0.00041 -0.00248 1.02022 D173 -2.17457 0.00002 -0.00101 -0.00068 -0.00169 -2.17625 D174 1.74002 0.00001 -0.00043 -0.00047 -0.00090 1.73912 D175 -0.29304 0.00001 -0.00059 -0.00034 -0.00094 -0.29397 D176 -2.49799 -0.00002 -0.00057 -0.00035 -0.00092 -2.49890 D177 2.71915 0.00018 0.00232 0.00051 0.00283 2.72199 D178 0.67016 0.00015 0.00230 0.00055 0.00285 0.67300 D179 -1.48695 0.00024 0.00234 0.00047 0.00281 -1.48414 D180 -2.08147 0.00009 0.00148 0.00048 0.00196 -2.07951 D181 -0.01474 0.00006 0.00167 0.00060 0.00227 -0.01247 D182 2.11191 0.00015 0.00101 0.00048 0.00149 2.11340 D183 2.74638 -0.00003 -0.00100 -0.00008 -0.00109 2.74529 D184 0.51076 -0.00001 -0.00125 -0.00006 -0.00131 0.50944 D185 -1.69638 0.00001 -0.00107 -0.00014 -0.00122 -1.69759 D186 -1.53450 -0.00006 0.00037 -0.00006 0.00031 -1.53418 D187 0.69246 -0.00006 0.00051 -0.00006 0.00046 0.69292 D188 2.90342 -0.00009 0.00049 -0.00006 0.00043 2.90385 D189 1.26765 -0.00002 -0.00320 -0.00057 -0.00378 1.26387 D190 -0.98085 0.00003 -0.00297 -0.00081 -0.00377 -0.98462 D191 -2.83366 -0.00006 -0.00350 -0.00064 -0.00415 -2.83780 D192 -0.50206 -0.00008 -0.03954 -0.00921 -0.04876 -0.55082 D193 -2.78028 -0.00005 -0.03980 -0.00910 -0.04890 -2.82917 D194 1.64125 -0.00011 -0.03941 -0.00934 -0.04876 1.59249 D195 -3.04023 0.00003 -0.00109 -0.00046 -0.00156 -3.04179 D196 -1.17263 0.00004 -0.00109 -0.00049 -0.00157 -1.17420 D197 1.04162 0.00002 -0.00095 -0.00053 -0.00148 1.04014 D198 1.72574 0.00005 -0.00144 0.00047 -0.00097 1.72476 D199 -0.56235 0.00012 -0.00147 0.00035 -0.00112 -0.56348 D200 -2.75359 0.00013 -0.00150 0.00039 -0.00110 -2.75469 D201 2.75528 0.00004 -0.00496 -0.00173 -0.00669 2.74859 D202 0.48870 0.00007 -0.00606 -0.00194 -0.00800 0.48070 D203 -1.73449 -0.00006 -0.00459 -0.00176 -0.00635 -1.74084 D204 -2.66834 0.00018 -0.00300 -0.00035 -0.00335 -2.67169 D205 -0.46122 0.00017 -0.00300 -0.00038 -0.00337 -0.46460 D206 1.70849 0.00021 -0.00297 -0.00026 -0.00323 1.70526 D207 -3.01767 0.00007 0.00045 -0.00043 0.00002 -3.01765 D208 -0.81470 0.00004 0.00247 -0.00009 0.00238 -0.81231 D209 1.47091 0.00015 0.00198 -0.00018 0.00181 1.47272 Item Value Threshold Converged? Maximum Force 0.000302 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.069793 0.010000 NO RMS Displacement 0.006195 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106368 -4.281683 -4.045981 2 1 0 -1.780980 -0.676295 1.284164 3 1 0 7.452611 0.527291 3.360259 4 1 0 5.243143 0.871489 2.398222 5 1 0 6.104176 -1.574733 -0.898416 6 1 0 9.153782 -0.233326 1.592128 7 1 0 8.559441 -1.643654 2.443667 8 1 0 -5.722249 1.320896 0.959023 9 1 0 2.852987 0.880261 2.551876 10 1 0 -4.025938 -0.327906 1.367074 11 1 0 3.489477 -1.370445 1.991840 12 1 0 -4.900064 1.890008 -1.662403 13 1 0 1.872868 1.169132 -0.327765 14 1 0 -4.388779 -1.406099 -1.475195 15 1 0 4.124694 -0.710215 -0.713316 16 1 0 -4.292002 3.371384 0.211606 17 1 0 -3.176500 2.153823 0.881993 18 1 0 3.272666 3.309042 1.293512 19 1 0 1.528106 3.017558 1.537511 20 1 0 1.877980 -4.381036 -2.060823 21 1 0 1.836039 -3.282272 -0.714668 22 1 0 10.401872 -2.992940 -0.650584 23 1 0 10.258045 -1.913765 0.678334 24 1 0 -7.255108 0.109831 -0.116770 25 1 0 0.406651 0.699829 1.347830 26 1 0 1.306659 -1.556355 0.732163 27 6 0 -1.731303 -3.815865 -3.137111 28 6 0 -1.629573 -1.364398 0.465994 29 6 0 -0.756754 -2.749109 -0.906129 30 6 0 -2.032053 -2.489193 -1.403764 31 6 0 0.060448 -3.597788 -1.688611 32 6 0 7.193980 0.029672 2.430124 33 6 0 5.971178 0.225260 1.923241 34 6 0 6.447032 -1.143118 0.035887 35 6 0 7.705085 -1.400436 0.459229 36 6 0 8.519123 -2.276392 -0.417570 37 6 0 8.240496 -0.833953 1.764158 38 6 0 -5.440078 0.727269 0.077640 39 6 0 2.331788 0.488075 1.665193 40 6 0 -4.657205 -0.545624 0.499167 41 6 0 3.069265 -0.776568 1.169102 42 6 0 -4.400313 1.460245 -0.789706 43 6 0 2.560231 1.444972 0.484075 44 6 0 -3.804677 -0.850190 -0.736904 45 6 0 4.191284 -0.200960 0.253481 46 6 0 -3.624751 2.542269 -0.038403 47 6 0 2.363134 2.906430 0.841295 48 7 0 -2.582258 -2.988981 -2.512588 49 7 0 -0.474310 -4.136630 -2.804641 50 7 0 -0.532951 -2.042193 0.266437 51 7 0 -2.600765 -1.592011 -0.500400 52 7 0 5.547249 -0.360059 0.721356 53 7 0 1.337760 -3.893081 -1.359285 54 7 0 9.803747 -2.531601 0.021606 55 8 0 -7.086453 -3.217025 1.896968 56 8 0 -5.873362 -1.448134 3.225807 57 8 0 -1.168888 1.538807 -2.322879 58 8 0 1.251116 5.616615 -1.588265 59 8 0 8.095559 -2.790404 -1.452767 60 8 0 -7.754264 -0.718230 1.544534 61 8 0 -0.727947 1.710197 0.270371 62 8 0 0.083143 5.025437 0.703741 63 8 0 -3.467724 0.451549 -1.251871 64 8 0 3.910924 1.199519 0.099106 65 8 0 -6.555545 0.432041 -0.722659 66 8 0 0.984214 0.259320 2.002916 67 8 0 2.217851 -1.557972 0.354836 68 8 0 -5.449522 -1.702596 0.787030 69 8 0 -2.596094 3.104471 -0.872064 70 8 0 2.107370 3.697384 -0.353348 71 8 0 -0.202611 3.597578 -1.467005 72 15 0 -6.655343 -1.675783 1.841228 73 15 0 -1.151797 2.395632 -0.980298 74 15 0 0.767892 4.537848 -0.508538 75 1 0 -7.845710 -3.394209 1.316003 76 1 0 -6.473379 -1.197001 3.948656 77 1 0 -1.927088 0.914019 -2.282205 78 1 0 0.652221 6.381793 -1.598935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809824 0.0299956 0.0251434 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.9675145914 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65163824 A.U. after 9 cycles Convg = 0.9744D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000417659 RMS 0.000056147 Step number 103 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.72D+01 RLast= 9.15D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.93039 0.00052 0.00178 0.00241 0.00256 Eigenvalues --- 0.00307 0.00403 0.00466 0.00554 0.00723 Eigenvalues --- 0.00813 0.00890 0.01078 0.01127 0.01183 Eigenvalues --- 0.01363 0.01475 0.01724 0.01800 0.01936 Eigenvalues --- 0.02073 0.02128 0.02217 0.02232 0.02254 Eigenvalues --- 0.02298 0.02346 0.02393 0.02471 0.02611 Eigenvalues --- 0.02620 0.02650 0.02743 0.02857 0.02926 Eigenvalues --- 0.03090 0.03142 0.03303 0.03546 0.03690 Eigenvalues --- 0.03770 0.04014 0.04082 0.04169 0.04380 Eigenvalues --- 0.04541 0.04664 0.04867 0.04924 0.05029 Eigenvalues --- 0.05072 0.05152 0.05310 0.05326 0.05506 Eigenvalues --- 0.05678 0.05692 0.05736 0.05808 0.05877 Eigenvalues --- 0.06032 0.06088 0.06193 0.06382 0.06433 Eigenvalues --- 0.06675 0.07096 0.07115 0.07141 0.07639 Eigenvalues --- 0.08108 0.08375 0.08539 0.08747 0.08883 Eigenvalues --- 0.10007 0.10442 0.11085 0.11122 0.11799 Eigenvalues --- 0.11996 0.12122 0.12715 0.13436 0.14156 Eigenvalues --- 0.14347 0.14580 0.14747 0.15156 0.15254 Eigenvalues --- 0.15417 0.15589 0.15753 0.15880 0.15906 Eigenvalues --- 0.15973 0.15986 0.15997 0.16002 0.16012 Eigenvalues --- 0.16065 0.16111 0.16183 0.16502 0.16577 Eigenvalues --- 0.16893 0.17086 0.17273 0.17799 0.18469 Eigenvalues --- 0.18910 0.19198 0.19835 0.19954 0.20504 Eigenvalues --- 0.20666 0.21022 0.21340 0.21549 0.21881 Eigenvalues --- 0.22089 0.22213 0.22832 0.23202 0.23455 Eigenvalues --- 0.23500 0.23669 0.24037 0.24736 0.24857 Eigenvalues --- 0.24877 0.25025 0.25142 0.25219 0.25346 Eigenvalues --- 0.25618 0.25777 0.26311 0.26803 0.26993 Eigenvalues --- 0.27644 0.27809 0.28161 0.29154 0.29602 Eigenvalues --- 0.29967 0.33750 0.33907 0.33992 0.34078 Eigenvalues --- 0.34135 0.34213 0.34244 0.34283 0.34309 Eigenvalues --- 0.34323 0.34334 0.34391 0.34457 0.34498 Eigenvalues --- 0.34581 0.34749 0.36072 0.36658 0.37221 Eigenvalues --- 0.38038 0.38636 0.39450 0.39698 0.40006 Eigenvalues --- 0.40729 0.41552 0.42272 0.43066 0.43724 Eigenvalues --- 0.44073 0.44345 0.44727 0.47552 0.48419 Eigenvalues --- 0.48518 0.48580 0.49173 0.49921 0.50582 Eigenvalues --- 0.50858 0.50963 0.51294 0.51765 0.52687 Eigenvalues --- 0.52760 0.53176 0.53415 0.54742 0.55191 Eigenvalues --- 0.55591 0.55831 0.56912 0.57293 0.57490 Eigenvalues --- 0.60656 0.60907 0.61040 0.61182 0.61858 Eigenvalues --- 0.62405 0.65625 0.69561 0.71930 0.75799 Eigenvalues --- 0.76714 0.76845 0.77463 0.81193 0.86767 Eigenvalues --- 0.92255 0.93970 0.94085 0.95138 0.98629 Eigenvalues --- 0.99453 0.99871 1.00073 1.00764 1.00996 Eigenvalues --- 1.55710 5.13645 19.452011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.930388 Eigenvector: 1 R1 0.01053 R2 0.00339 R3 0.01490 R4 0.01760 R5 0.00405 R6 -0.00134 R7 -0.00189 R8 -0.01001 R9 0.02153 R10 0.00368 R11 -0.00750 R12 0.00667 R13 -0.00193 R14 -0.00039 R15 0.00157 R16 0.00265 R17 -0.00640 R18 0.00346 R19 0.00045 R20 0.00245 R21 0.01701 R22 0.02257 R23 0.02555 R24 -0.00698 R25 0.02249 R26 0.02096 R27 -0.00166 R28 -0.00889 R29 -0.00251 R30 -0.00445 R31 -0.00461 R32 0.02293 R33 0.02250 R34 -0.00716 R35 0.02745 R36 0.00358 R37 -0.02927 R38 -0.00992 R39 -0.00743 R40 0.01082 R41 0.01013 R42 0.00691 R43 0.00745 R44 -0.00836 R45 0.02051 R46 -0.00562 R47 -0.02207 R48 0.01169 R49 0.01204 R50 0.02904 R51 -0.00715 R52 0.07127 R53 -0.01435 R54 -0.00161 R55 -0.00888 R56 -0.03927 R57 0.00528 R58 0.00895 R59 0.03815 R60 0.01896 R61 -0.00060 R62 0.01783 R63 -0.00849 R64 0.01114 R65 0.05102 R66 -0.02455 R67 0.03223 R68 0.01319 R69 0.02335 R70 0.02037 R71 -0.00782 R72 -0.00937 R73 0.02225 R74 0.01853 R75 0.00352 R76 -0.00782 R77 0.00565 R78 -0.05052 R79 -0.01364 R80 0.02111 R81 -0.09121 R82 -0.07081 A1 0.00120 A2 0.00142 A3 -0.00188 A4 0.00895 A5 -0.01640 A6 0.00855 A7 -0.01425 A8 -0.01029 A9 0.02689 A10 0.01327 A11 0.00824 A12 -0.02156 A13 -0.00063 A14 0.02680 A15 -0.02631 A16 -0.00401 A17 -0.00271 A18 0.00682 A19 -0.01059 A20 -0.00384 A21 0.01484 A22 -0.02148 A23 0.02288 A24 -0.00133 A25 0.00026 A26 0.01490 A27 -0.01505 A28 -0.01874 A29 0.00988 A30 0.00912 A31 -0.00482 A32 0.00831 A33 0.00534 A34 -0.00106 A35 0.00620 A36 -0.01326 A37 0.00679 A38 0.01318 A39 -0.00645 A40 0.00235 A41 -0.01999 A42 0.00532 A43 -0.01672 A44 -0.01957 A45 0.04961 A46 0.01034 A47 -0.00097 A48 -0.02775 A49 -0.01436 A50 -0.02271 A51 -0.00449 A52 0.02139 A53 0.02838 A54 -0.00929 A55 -0.00255 A56 0.01014 A57 0.00212 A58 0.02672 A59 -0.02998 A60 -0.00530 A61 -0.00616 A62 -0.02498 A63 0.01685 A64 -0.00293 A65 -0.00017 A66 0.01977 A67 0.01259 A68 0.01813 A69 0.00220 A70 0.01915 A71 -0.00801 A72 -0.04476 A73 0.02253 A74 -0.00963 A75 -0.02616 A76 -0.07038 A77 -0.00534 A78 0.09090 A79 0.02416 A80 0.01914 A81 -0.01541 A82 -0.00004 A83 -0.02563 A84 -0.00337 A85 0.00678 A86 -0.01777 A87 -0.05723 A88 0.00490 A89 0.00934 A90 0.05035 A91 -0.00679 A92 -0.02678 A93 0.06461 A94 0.08397 A95 -0.02131 A96 -0.09489 A97 0.00051 A98 0.00461 A99 0.00272 A100 -0.01005 A101 0.02529 A102 -0.01372 A103 -0.02161 A104 -0.03917 A105 0.06302 A106 0.01686 A107 -0.00418 A108 0.03247 A109 0.01387 A110 0.01699 A111 0.00637 A112 -0.01301 A113 0.00299 A114 0.02341 A115 0.02126 A116 -0.00270 A117 0.03127 A118 -0.00932 A119 0.04359 A120 -0.08976 A121 0.03377 A122 0.07379 A123 -0.05215 A124 -0.08773 A125 -0.02632 A126 -0.00599 A127 0.02484 A128 0.03161 A129 -0.02328 A130 -0.00491 A131 0.03368 A132 -0.06503 A133 0.02373 A134 0.03564 A135 -0.08417 A136 0.05600 A137 0.00488 A138 0.04528 A139 0.06419 A140 0.00414 A141 0.02844 A142 -0.15269 D1 -0.02454 D2 0.03751 D3 0.02950 D4 -0.03235 D5 -0.01679 D6 0.04890 D7 0.03692 D8 0.03330 D9 -0.02747 D10 -0.03109 D11 -0.01473 D12 -0.00637 D13 0.02790 D14 0.03626 D15 0.02149 D16 0.04192 D17 -0.03112 D18 -0.01069 D19 -0.05229 D20 -0.00205 D21 -0.01255 D22 -0.02259 D23 -0.00660 D24 0.00368 D25 0.00164 D26 0.01192 D27 -0.00089 D28 -0.02030 D29 -0.06974 D30 0.02429 D31 -0.04917 D32 0.04485 D33 -0.00095 D34 0.01623 D35 -0.00850 D36 0.00868 D37 -0.02121 D38 -0.02285 D39 -0.02476 D40 -0.01367 D41 -0.01532 D42 -0.01723 D43 0.01740 D44 0.06690 D45 0.00154 D46 0.05105 D47 -0.01899 D48 -0.02977 D49 0.00034 D50 -0.01044 D51 0.01816 D52 -0.02807 D53 -0.00062 D54 -0.04685 D55 -0.01378 D56 -0.00571 D57 -0.00272 D58 0.00534 D59 0.01275 D60 0.01160 D61 0.01785 D62 0.00117 D63 0.00002 D64 0.00627 D65 -0.03419 D66 0.04008 D67 -0.04203 D68 0.03224 D69 -0.02037 D70 0.00101 D71 -0.01663 D72 -0.00082 D73 0.02057 D74 0.00292 D75 -0.00190 D76 0.01949 D77 0.00184 D78 0.00130 D79 -0.03797 D80 -0.01525 D81 -0.01380 D82 -0.05307 D83 -0.03036 D84 0.00549 D85 -0.03378 D86 -0.01107 D87 0.04325 D88 0.03176 D89 0.02722 D90 -0.00124 D91 -0.02865 D92 -0.02349 D93 -0.02459 D94 -0.05200 D95 -0.04684 D96 -0.05197 D97 -0.07939 D98 -0.07423 D99 0.03820 D100 0.08335 D101 0.03401 D102 0.05941 D103 0.10456 D104 0.05522 D105 0.06845 D106 0.11360 D107 0.06426 D108 0.18268 D109 0.19624 D110 0.18924 D111 0.02838 D112 0.07553 D113 0.00560 D114 0.01300 D115 0.06015 D116 -0.00978 D117 0.05292 D118 0.10007 D119 0.03015 D120 0.00645 D121 0.00821 D122 -0.02890 D123 0.05354 D124 0.01045 D125 0.03449 D126 0.07172 D127 0.02863 D128 0.05266 D129 0.04817 D130 0.00508 D131 0.02911 D132 -0.06560 D133 -0.04134 D134 -0.05524 D135 -0.08426 D136 -0.08459 D137 -0.03339 D138 -0.05499 D139 -0.05532 D140 -0.00412 D141 -0.06649 D142 -0.06682 D143 -0.01562 D144 0.02120 D145 0.02237 D146 0.03006 D147 -0.08529 D148 -0.11398 D149 -0.08028 D150 -0.12781 D151 -0.15650 D152 -0.12280 D153 -0.09974 D154 -0.12843 D155 -0.09473 D156 -0.01916 D157 -0.00782 D158 -0.01356 D159 0.08118 D160 0.07498 D161 0.05386 D162 0.04766 D163 0.06771 D164 0.06151 D165 0.00842 D166 -0.00251 D167 0.03548 D168 -0.07951 D169 -0.03112 D170 -0.03390 D171 0.01449 D172 -0.07019 D173 -0.02180 D174 -0.02164 D175 -0.02796 D176 -0.00932 D177 0.02999 D178 0.04852 D179 0.00183 D180 0.04571 D181 0.06275 D182 0.09198 D183 -0.00507 D184 -0.02120 D185 -0.02983 D186 0.09728 D187 0.08989 D188 0.08551 D189 0.00456 D190 -0.01257 D191 -0.06487 D192 0.02920 D193 -0.01805 D194 0.11565 D195 -0.13864 D196 -0.16624 D197 -0.14675 D198 -0.00936 D199 -0.02747 D200 0.01675 D201 -0.14076 D202 -0.18940 D203 -0.09465 D204 -0.17475 D205 -0.16226 D206 -0.12681 D207 0.11397 D208 0.17679 D209 0.08229 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.67639 -2.35697 -0.93714 2.58618 -0.30906 DIIS coeff's: -1.33051 0.67112 Cosine: 0.908 > 0.500 Length: 2.045 GDIIS step was calculated using 7 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00606596 RMS(Int)= 0.00006066 Iteration 2 RMS(Cart)= 0.00007850 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00001 -0.00000 0.00001 0.00000 2.05599 R2 2.04039 -0.00002 0.00001 -0.00002 -0.00002 2.04037 R3 2.05248 -0.00002 0.00000 -0.00001 -0.00000 2.05247 R4 2.04689 -0.00001 0.00005 -0.00003 0.00002 2.04691 R5 2.04995 -0.00002 -0.00008 0.00004 -0.00004 2.04991 R6 2.09106 -0.00000 -0.00014 0.00003 -0.00011 2.09095 R7 2.08648 -0.00000 0.00008 -0.00000 0.00007 2.08655 R8 2.07771 -0.00002 -0.00009 0.00002 -0.00007 2.07764 R9 2.08013 0.00000 -0.00011 -0.00000 -0.00011 2.08002 R10 2.06937 -0.00001 0.00000 0.00002 0.00002 2.06939 R11 2.07540 -0.00001 0.00005 -0.00002 0.00002 2.07542 R12 2.06668 -0.00000 0.00003 -0.00001 0.00001 2.06669 R13 2.07667 -0.00001 0.00010 -0.00003 0.00007 2.07674 R14 2.06602 -0.00000 0.00003 -0.00003 0.00000 2.06602 R15 2.06877 -0.00000 0.00001 0.00004 0.00005 2.06882 R16 2.06591 -0.00001 -0.00000 0.00002 0.00002 2.06593 R17 2.06918 -0.00000 -0.00004 0.00003 -0.00001 2.06917 R18 2.06478 -0.00001 -0.00001 -0.00003 -0.00004 2.06474 R19 2.06520 -0.00000 -0.00005 -0.00002 -0.00007 2.06513 R20 1.91049 -0.00003 -0.00012 0.00001 -0.00010 1.91038 R21 1.92428 0.00001 -0.00011 0.00006 -0.00005 1.92423 R22 1.91080 -0.00001 -0.00015 0.00002 -0.00013 1.91067 R23 1.90797 -0.00000 -0.00023 0.00008 -0.00015 1.90781 R24 1.85184 0.00001 -0.00002 0.00004 0.00002 1.85187 R25 1.84842 -0.00001 0.00001 -0.00003 -0.00003 1.84840 R26 1.86370 0.00016 0.00016 0.00000 0.00016 1.86387 R27 2.53385 0.00002 -0.00001 -0.00000 -0.00001 2.53384 R28 2.53072 0.00000 -0.00001 -0.00001 -0.00003 2.53070 R29 2.46521 -0.00002 0.00006 -0.00004 0.00002 2.46524 R30 2.62457 -0.00011 -0.00025 0.00001 -0.00023 2.62434 R31 2.63316 -0.00002 0.00004 -0.00005 -0.00000 2.63315 R32 2.67271 -0.00000 0.00007 0.00002 0.00009 2.67281 R33 2.62170 -0.00001 0.00009 -0.00001 0.00008 2.62178 R34 2.52263 0.00001 0.00000 0.00002 0.00002 2.52265 R35 2.63509 0.00001 -0.00006 0.00004 -0.00002 2.63507 R36 2.55067 0.00003 0.00005 0.00003 0.00008 2.55075 R37 2.55440 -0.00009 -0.00023 -0.00008 -0.00031 2.55409 R38 2.52858 0.00000 0.00003 -0.00003 0.00001 2.52859 R39 2.85627 0.00000 -0.00002 0.00005 0.00003 2.85631 R40 2.65023 -0.00004 -0.00007 0.00000 -0.00007 2.65016 R41 2.55507 0.00000 -0.00005 0.00005 0.00000 2.55507 R42 2.59977 0.00001 0.00006 -0.00003 0.00003 2.59980 R43 2.80211 -0.00008 -0.00019 0.00002 -0.00017 2.80194 R44 2.87239 0.00001 0.00006 0.00000 0.00006 2.87245 R45 2.61047 0.00008 0.00011 -0.00018 -0.00006 2.61041 R46 2.32617 -0.00000 -0.00004 0.00005 0.00001 2.32618 R47 2.93415 -0.00004 -0.00013 -0.00009 -0.00022 2.93393 R48 2.90960 0.00001 0.00007 -0.00003 0.00003 2.90963 R49 2.65364 0.00001 0.00018 -0.00003 0.00015 2.65379 R50 2.92102 0.00007 0.00049 -0.00004 0.00046 2.92147 R51 2.90482 0.00007 -0.00010 0.00002 -0.00008 2.90474 R52 2.66065 -0.00004 -0.00008 -0.00000 -0.00009 2.66057 R53 2.89531 -0.00001 0.00020 -0.00005 0.00015 2.89547 R54 2.70516 0.00010 0.00017 0.00004 0.00022 2.70538 R55 2.94495 0.00002 -0.00005 0.00024 0.00018 2.94513 R56 2.67149 -0.00002 -0.00036 0.00009 -0.00026 2.67123 R57 2.88870 0.00004 -0.00009 0.00008 -0.00001 2.88869 R58 2.73899 -0.00004 -0.00016 0.00005 -0.00011 2.73887 R59 2.86735 0.00004 -0.00027 0.00004 -0.00023 2.86712 R60 2.69431 0.00001 -0.00015 0.00007 -0.00008 2.69424 R61 2.70939 -0.00003 0.00020 -0.00012 0.00007 2.70947 R62 2.72098 -0.00006 -0.00036 0.00014 -0.00022 2.72076 R63 2.72728 0.00000 0.00000 -0.00012 -0.00012 2.72716 R64 2.71475 -0.00006 0.00024 -0.00016 0.00009 2.71484 R65 2.71831 0.00013 0.00002 -0.00003 -0.00002 2.71830 R66 2.75031 0.00012 0.00076 -0.00007 0.00069 2.75100 R67 3.02615 -0.00006 -0.00007 -0.00001 -0.00008 3.02607 R68 1.83740 -0.00002 -0.00006 0.00003 -0.00003 1.83737 R69 3.03557 -0.00000 -0.00009 0.00005 -0.00004 3.03553 R70 1.83760 -0.00002 0.00002 -0.00001 0.00000 1.83761 R71 3.00993 0.00000 -0.00004 0.00002 -0.00002 3.00991 R72 1.85817 -0.00003 -0.00001 -0.00002 -0.00003 1.85814 R73 3.02537 0.00000 -0.00016 -0.00002 -0.00018 3.02518 R74 1.83633 -0.00003 0.00002 -0.00003 -0.00001 1.83632 R75 2.81091 0.00001 0.00000 0.00003 0.00003 2.81094 R76 2.81159 0.00004 -0.00003 0.00001 -0.00002 2.81158 R77 2.78774 -0.00003 -0.00016 -0.00000 -0.00017 2.78758 R78 3.02714 -0.00015 -0.00013 -0.00003 -0.00016 3.02698 R79 3.04719 0.00008 0.00022 0.00003 0.00025 3.04744 R80 3.00262 0.00004 -0.00010 -0.00016 -0.00026 3.00236 R81 3.03683 -0.00023 -0.00075 0.00004 -0.00072 3.03611 R82 3.13070 0.00017 0.00075 0.00022 0.00097 3.13167 A1 2.02010 -0.00000 -0.00000 0.00002 0.00002 2.02012 A2 2.01353 -0.00000 -0.00003 0.00001 -0.00002 2.01351 A3 2.24946 0.00000 0.00003 -0.00003 -0.00000 2.24946 A4 2.17112 0.00001 0.00007 -0.00002 0.00004 2.17116 A5 2.13370 0.00002 -0.00008 0.00010 0.00002 2.13372 A6 1.97821 -0.00003 0.00001 -0.00008 -0.00006 1.97814 A7 2.02992 0.00003 -0.00000 -0.00003 -0.00003 2.02989 A8 1.93311 -0.00002 -0.00009 0.00004 -0.00005 1.93306 A9 2.31876 -0.00001 0.00010 -0.00002 0.00009 2.31884 A10 2.21936 -0.00001 -0.00000 0.00004 0.00004 2.21939 A11 1.83581 -0.00004 0.00001 -0.00007 -0.00006 1.83575 A12 2.22800 0.00005 -0.00001 0.00003 0.00003 2.22802 A13 2.05792 -0.00002 -0.00006 0.00001 -0.00005 2.05786 A14 2.14395 -0.00003 0.00006 -0.00001 0.00005 2.14399 A15 2.08129 0.00005 0.00000 0.00001 0.00001 2.08130 A16 2.06582 0.00000 -0.00004 0.00007 0.00002 2.06584 A17 2.06489 -0.00000 0.00003 -0.00003 -0.00000 2.06489 A18 2.15238 -0.00000 0.00002 -0.00004 -0.00002 2.15236 A19 2.13569 0.00001 0.00026 -0.00003 0.00023 2.13592 A20 2.00604 -0.00002 -0.00016 0.00001 -0.00015 2.00588 A21 2.14109 0.00000 -0.00013 0.00002 -0.00010 2.14099 A22 2.08062 0.00002 0.00012 -0.00001 0.00011 2.08073 A23 2.03632 -0.00002 -0.00005 0.00001 -0.00004 2.03628 A24 2.16623 0.00000 -0.00006 -0.00001 -0.00007 2.16617 A25 2.02427 0.00001 -0.00008 0.00004 -0.00004 2.02423 A26 2.12424 -0.00002 -0.00006 -0.00003 -0.00008 2.12416 A27 2.13462 0.00000 0.00013 -0.00002 0.00011 2.13474 A28 2.01714 -0.00000 0.00014 -0.00008 0.00006 2.01720 A29 2.15922 0.00002 0.00008 -0.00001 0.00008 2.15929 A30 2.10622 -0.00002 -0.00021 0.00009 -0.00012 2.10611 A31 1.82897 -0.00000 -0.00000 -0.00002 -0.00002 1.82895 A32 1.90690 -0.00000 -0.00001 -0.00008 -0.00010 1.90680 A33 1.93858 0.00001 0.00008 0.00003 0.00011 1.93869 A34 1.92609 0.00001 0.00003 0.00005 0.00008 1.92617 A35 1.93563 -0.00001 -0.00007 -0.00002 -0.00009 1.93554 A36 1.92551 0.00000 -0.00002 0.00003 0.00002 1.92553 A37 1.93306 -0.00001 0.00032 -0.00015 0.00017 1.93323 A38 1.94751 -0.00001 0.00016 0.00004 0.00020 1.94771 A39 1.94606 0.00001 0.00004 -0.00006 -0.00002 1.94604 A40 1.77492 0.00003 -0.00002 0.00001 -0.00001 1.77491 A41 1.96371 -0.00003 -0.00028 0.00010 -0.00018 1.96354 A42 1.89175 0.00001 -0.00025 0.00007 -0.00017 1.89158 A43 1.90087 -0.00002 -0.00021 0.00003 -0.00018 1.90069 A44 1.90369 -0.00001 0.00024 -0.00007 0.00017 1.90387 A45 1.89426 -0.00003 -0.00031 -0.00020 -0.00051 1.89375 A46 1.76379 -0.00001 -0.00031 0.00006 -0.00026 1.76353 A47 1.98308 0.00005 0.00070 0.00023 0.00093 1.98401 A48 2.01273 0.00002 -0.00010 -0.00004 -0.00014 2.01259 A49 1.92073 -0.00000 0.00013 -0.00002 0.00011 1.92084 A50 1.93710 0.00002 -0.00019 0.00013 -0.00006 1.93704 A51 1.89692 -0.00001 -0.00022 -0.00002 -0.00024 1.89669 A52 1.79722 -0.00005 -0.00008 -0.00014 -0.00022 1.79701 A53 2.02428 -0.00000 0.00026 0.00006 0.00032 2.02461 A54 1.88551 0.00004 0.00009 -0.00001 0.00008 1.88559 A55 1.96550 -0.00000 -0.00054 0.00011 -0.00044 1.96506 A56 1.94378 -0.00001 -0.00002 -0.00007 -0.00008 1.94369 A57 1.94232 -0.00001 0.00038 -0.00020 0.00018 1.94250 A58 1.80275 -0.00002 -0.00002 -0.00003 -0.00006 1.80269 A59 1.92809 0.00004 0.00018 0.00014 0.00031 1.92840 A60 1.87482 0.00000 0.00001 0.00008 0.00009 1.87491 A61 1.90498 0.00000 -0.00023 0.00003 -0.00020 1.90478 A62 1.92397 -0.00001 -0.00020 -0.00008 -0.00028 1.92369 A63 1.88920 -0.00000 0.00028 -0.00027 0.00001 1.88921 A64 1.98529 0.00002 -0.00008 0.00024 0.00016 1.98545 A65 1.85754 -0.00002 -0.00012 -0.00004 -0.00016 1.85738 A66 1.89957 0.00001 0.00038 0.00010 0.00048 1.90005 A67 1.89487 0.00002 -0.00058 0.00019 -0.00039 1.89448 A68 1.91181 -0.00001 -0.00055 -0.00014 -0.00069 1.91112 A69 1.92823 0.00001 0.00020 -0.00017 0.00003 1.92826 A70 1.98164 0.00004 0.00062 0.00014 0.00076 1.98240 A71 1.81428 -0.00002 -0.00029 0.00005 -0.00025 1.81403 A72 1.93097 -0.00004 0.00062 -0.00007 0.00055 1.93152 A73 1.92687 -0.00002 -0.00014 0.00013 -0.00001 1.92686 A74 1.87227 0.00005 0.00001 -0.00007 -0.00005 1.87221 A75 1.92112 -0.00000 0.00032 -0.00017 0.00015 1.92126 A76 2.02306 0.00001 -0.00023 0.00001 -0.00023 2.02283 A77 1.81217 0.00005 0.00006 0.00012 0.00018 1.81235 A78 1.90737 -0.00009 0.00002 -0.00003 -0.00001 1.90736 A79 1.87890 -0.00000 0.00003 -0.00002 0.00001 1.87891 A80 1.86729 -0.00001 0.00012 0.00002 0.00015 1.86744 A81 1.92487 0.00001 -0.00004 -0.00008 -0.00012 1.92475 A82 2.03226 0.00001 0.00007 0.00001 0.00008 2.03235 A83 1.85741 0.00002 -0.00005 0.00009 0.00004 1.85745 A84 1.90251 -0.00002 -0.00014 -0.00003 -0.00017 1.90234 A85 1.90359 0.00000 0.00016 -0.00006 0.00010 1.90368 A86 1.91725 -0.00005 -0.00053 -0.00000 -0.00053 1.91671 A87 1.84688 -0.00001 -0.00026 -0.00007 -0.00033 1.84655 A88 1.94950 0.00004 0.00021 0.00014 0.00035 1.94985 A89 1.91034 -0.00002 -0.00011 0.00006 -0.00004 1.91029 A90 1.93330 0.00003 0.00050 -0.00009 0.00042 1.93372 A91 1.91230 0.00002 0.00009 0.00013 0.00023 1.91252 A92 1.92220 -0.00010 0.00087 -0.00006 0.00081 1.92301 A93 1.86059 -0.00011 0.00039 -0.00002 0.00038 1.86097 A94 1.92535 0.00002 -0.00015 -0.00004 -0.00019 1.92516 A95 1.91069 0.00000 -0.00023 0.00003 -0.00021 1.91048 A96 1.93160 0.00017 -0.00096 -0.00004 -0.00100 1.93061 A97 1.93498 -0.00000 -0.00002 0.00001 -0.00001 1.93497 A98 2.07318 0.00000 0.00001 0.00002 0.00003 2.07321 A99 1.83219 0.00003 -0.00001 0.00004 0.00003 1.83222 A100 1.84525 0.00006 0.00008 0.00007 0.00014 1.84540 A101 2.23592 -0.00015 -0.00050 -0.00003 -0.00053 2.23539 A102 2.17548 0.00008 0.00035 -0.00013 0.00022 2.17570 A103 2.05653 0.00001 0.00010 0.00002 0.00012 2.05665 A104 2.11277 0.00001 -0.00009 0.00004 -0.00005 2.11272 A105 2.11264 -0.00003 -0.00001 -0.00003 -0.00004 2.11260 A106 2.05705 0.00000 0.00084 -0.00002 0.00081 2.05787 A107 2.02785 0.00000 0.00057 -0.00001 0.00055 2.02840 A108 2.07783 -0.00000 0.00060 0.00013 0.00073 2.07856 A109 2.03246 0.00002 0.00134 0.00003 0.00137 2.03382 A110 2.00759 0.00001 0.00075 0.00025 0.00099 2.00858 A111 2.10851 -0.00001 0.00111 0.00004 0.00114 2.10965 A112 1.94423 -0.00000 -0.00010 0.00005 -0.00005 1.94418 A113 1.95729 -0.00001 -0.00028 0.00001 -0.00027 1.95702 A114 1.89148 0.00001 -0.00002 0.00001 -0.00001 1.89147 A115 1.93047 -0.00001 0.00176 0.00040 0.00217 1.93264 A116 1.94395 -0.00001 0.00018 -0.00013 0.00005 1.94401 A117 1.90043 0.00003 -0.00075 -0.00013 -0.00089 1.89953 A118 1.85858 -0.00003 -0.00015 0.00006 -0.00008 1.85850 A119 1.90851 -0.00001 0.00001 -0.00011 -0.00010 1.90841 A120 1.91258 0.00016 0.00066 0.00013 0.00079 1.91337 A121 2.13583 -0.00010 -0.00009 0.00016 0.00007 2.13590 A122 2.10320 0.00021 0.00046 -0.00021 0.00026 2.10346 A123 2.11272 0.00042 -0.00126 0.00023 -0.00103 2.11168 A124 2.20841 0.00024 -0.00041 -0.00019 -0.00060 2.20782 A125 1.81053 0.00001 0.00007 0.00002 0.00010 1.81063 A126 2.01266 -0.00000 -0.00002 -0.00005 -0.00007 2.01259 A127 1.78180 0.00001 -0.00009 -0.00005 -0.00015 1.78166 A128 2.02677 -0.00003 -0.00031 -0.00002 -0.00033 2.02644 A129 1.77539 0.00004 0.00018 0.00004 0.00022 1.77561 A130 2.02153 -0.00002 0.00020 0.00007 0.00027 2.02180 A131 2.05306 -0.00005 0.00009 -0.00019 -0.00010 2.05296 A132 1.85818 0.00004 0.00010 -0.00004 0.00005 1.85823 A133 1.72480 0.00008 -0.00003 0.00027 0.00023 1.72503 A134 1.98368 0.00003 -0.00022 0.00006 -0.00015 1.98353 A135 2.01628 0.00003 -0.00010 0.00005 -0.00005 2.01623 A136 1.79321 -0.00014 0.00022 -0.00013 0.00009 1.79330 A137 2.06191 0.00003 0.00160 0.00036 0.00196 2.06388 A138 1.73944 -0.00015 -0.00100 -0.00038 -0.00138 1.73806 A139 1.74068 -0.00019 0.00009 -0.00005 0.00004 1.74072 A140 2.07815 -0.00003 -0.00003 -0.00009 -0.00012 2.07803 A141 1.97263 -0.00002 -0.00084 -0.00017 -0.00100 1.97162 A142 1.82362 0.00035 0.00011 0.00033 0.00044 1.82406 D1 3.12550 -0.00000 -0.00033 -0.00004 -0.00037 3.12514 D2 -0.03133 -0.00003 -0.00021 -0.00017 -0.00038 -0.03171 D3 -3.14120 -0.00001 -0.00003 0.00015 0.00011 -3.14109 D4 0.01559 0.00001 -0.00016 0.00028 0.00013 0.01571 D5 -3.10423 0.00001 0.00013 0.00001 0.00013 -3.10409 D6 0.01881 -0.00002 -0.00001 0.00010 0.00009 0.01890 D7 3.10462 -0.00000 0.00011 -0.00023 -0.00012 3.10449 D8 0.20255 0.00002 0.00038 0.00017 0.00054 0.20309 D9 -0.01887 0.00002 0.00024 -0.00032 -0.00008 -0.01895 D10 -2.92094 0.00004 0.00051 0.00008 0.00059 -2.92035 D11 0.04347 0.00002 0.00056 -0.00009 0.00047 0.04394 D12 -3.09175 0.00003 0.00025 -0.00017 0.00008 -3.09167 D13 3.13577 -0.00001 0.00069 -0.00028 0.00041 3.13619 D14 0.00056 0.00000 0.00037 -0.00035 0.00002 0.00058 D15 -0.05726 -0.00003 -0.00089 0.00018 -0.00071 -0.05797 D16 3.09274 -0.00004 -0.00112 -0.00005 -0.00117 3.09157 D17 -3.13597 0.00000 -0.00104 0.00042 -0.00062 -3.13659 D18 0.01403 -0.00001 -0.00128 0.00019 -0.00109 0.01294 D19 -0.01166 0.00001 -0.00023 0.00017 -0.00006 -0.01172 D20 3.06965 -0.00002 -0.00008 -0.00006 -0.00014 3.06951 D21 -0.00074 0.00001 -0.00002 0.00007 0.00005 -0.00069 D22 3.13308 -0.00000 0.00036 0.00017 0.00053 3.13361 D23 0.01014 -0.00001 -0.00036 0.00039 0.00003 0.01017 D24 2.92283 -0.00007 -0.00076 0.00003 -0.00073 2.92209 D25 -3.12504 -0.00000 -0.00068 0.00031 -0.00037 -3.12541 D26 -0.21235 -0.00006 -0.00108 -0.00005 -0.00113 -0.21348 D27 0.03207 0.00001 0.00072 -0.00026 0.00045 0.03252 D28 -3.11762 0.00003 0.00095 -0.00005 0.00090 -3.11672 D29 -2.97059 -0.00000 -0.00189 -0.00016 -0.00205 -2.97264 D30 -0.34683 0.00001 0.00233 0.00003 0.00236 -0.34447 D31 0.17952 -0.00002 -0.00213 -0.00038 -0.00252 0.17700 D32 2.80327 -0.00001 0.00209 -0.00020 0.00189 2.80516 D33 0.01808 -0.00000 -0.00060 0.00019 -0.00041 0.01767 D34 3.12895 -0.00000 -0.00143 0.00019 -0.00124 3.12771 D35 -3.10851 -0.00000 -0.00082 0.00036 -0.00046 -3.10897 D36 0.00236 -0.00000 -0.00165 0.00036 -0.00129 0.00107 D37 -0.97196 0.00000 0.00441 -0.00017 0.00424 -0.96772 D38 1.03018 0.00001 0.00442 -0.00022 0.00420 1.03438 D39 -3.10790 -0.00000 0.00434 -0.00018 0.00416 -3.10375 D40 2.15464 0.00000 0.00462 -0.00034 0.00428 2.15892 D41 -2.12641 0.00001 0.00463 -0.00038 0.00425 -2.12216 D42 0.01869 -0.00000 0.00455 -0.00035 0.00420 0.02290 D43 3.09042 0.00001 -0.00263 -0.00017 -0.00280 3.08762 D44 -0.10435 0.00001 -0.00285 0.00062 -0.00223 -0.10657 D45 -0.02256 0.00001 -0.00187 -0.00017 -0.00204 -0.02460 D46 3.06587 0.00000 -0.00208 0.00062 -0.00146 3.06440 D47 -0.00267 0.00001 0.00027 0.00009 0.00036 -0.00231 D48 -3.13343 0.00001 0.00093 0.00006 0.00099 -3.13244 D49 3.13435 0.00000 0.00092 -0.00001 0.00091 3.13527 D50 0.00360 0.00001 0.00158 -0.00004 0.00154 0.00514 D51 -3.12653 -0.00001 0.00252 -0.00008 0.00243 -3.12410 D52 0.06822 -0.00001 0.00273 -0.00088 0.00186 0.07008 D53 0.01952 -0.00001 0.00188 0.00001 0.00189 0.02141 D54 -3.06891 -0.00001 0.00210 -0.00078 0.00132 -3.06759 D55 3.13947 -0.00004 -0.00079 -0.00063 -0.00142 3.13804 D56 -0.03946 -0.00003 -0.00042 -0.00046 -0.00088 -0.04035 D57 -0.01304 -0.00004 -0.00146 -0.00060 -0.00206 -0.01509 D58 3.09122 -0.00003 -0.00109 -0.00043 -0.00152 3.08970 D59 -2.13872 -0.00000 -0.00450 0.00025 -0.00425 -2.14297 D60 2.11800 0.00000 -0.00450 0.00026 -0.00423 2.11377 D61 -0.02151 0.00000 -0.00448 0.00019 -0.00429 -0.02580 D62 1.01440 0.00000 -0.00379 0.00022 -0.00358 1.01082 D63 -1.01206 0.00001 -0.00379 0.00023 -0.00357 -1.01563 D64 3.13161 0.00001 -0.00377 0.00015 -0.00362 3.12799 D65 -2.96576 -0.00000 -0.00088 -0.00016 -0.00105 -2.96681 D66 -0.37754 0.00004 0.00554 0.00045 0.00599 -0.37154 D67 0.21194 -0.00001 -0.00124 -0.00033 -0.00158 0.21037 D68 2.80017 0.00004 0.00518 0.00028 0.00546 2.80563 D69 -0.61741 0.00000 -0.00065 -0.00030 -0.00095 -0.61836 D70 -2.68356 0.00000 -0.00045 -0.00036 -0.00081 -2.68438 D71 1.54446 -0.00001 -0.00064 -0.00029 -0.00093 1.54353 D72 1.45425 0.00000 -0.00033 -0.00031 -0.00064 1.45361 D73 -0.61189 0.00000 -0.00013 -0.00038 -0.00050 -0.61240 D74 -2.66706 -0.00001 -0.00032 -0.00030 -0.00062 -2.66768 D75 -2.80862 0.00002 -0.00075 -0.00018 -0.00092 -2.80954 D76 1.40842 0.00002 -0.00055 -0.00024 -0.00079 1.40763 D77 -0.64674 0.00001 -0.00074 -0.00017 -0.00090 -0.64765 D78 -1.78833 0.00001 0.00114 0.00012 0.00126 -1.78707 D79 0.36816 0.00002 0.00064 0.00021 0.00086 0.36901 D80 2.45967 0.00002 0.00100 0.00044 0.00144 2.46111 D81 2.43354 0.00001 0.00070 0.00028 0.00097 2.43451 D82 -1.69316 0.00001 0.00021 0.00037 0.00057 -1.69259 D83 0.39835 0.00002 0.00056 0.00060 0.00116 0.39950 D84 0.36110 0.00002 0.00113 0.00013 0.00125 0.36235 D85 2.51759 0.00002 0.00063 0.00022 0.00085 2.51844 D86 -1.67409 0.00003 0.00098 0.00045 0.00143 -1.67265 D87 -0.82504 -0.00000 0.00073 -0.00025 0.00048 -0.82456 D88 1.35908 -0.00003 0.00098 -0.00042 0.00056 1.35964 D89 -2.97534 0.00000 0.00067 -0.00031 0.00035 -2.97499 D90 0.60840 -0.00000 -0.00106 -0.00045 -0.00151 0.60690 D91 -1.49062 0.00002 -0.00074 -0.00040 -0.00114 -1.49177 D92 2.79216 0.00001 -0.00082 -0.00053 -0.00135 2.79080 D93 2.61145 -0.00002 -0.00102 -0.00048 -0.00150 2.60995 D94 0.51243 0.00000 -0.00070 -0.00043 -0.00114 0.51129 D95 -1.48798 -0.00001 -0.00078 -0.00057 -0.00135 -1.48932 D96 -1.50522 0.00002 -0.00098 -0.00037 -0.00134 -1.50657 D97 2.67894 0.00005 -0.00066 -0.00032 -0.00098 2.67796 D98 0.67853 0.00003 -0.00074 -0.00045 -0.00119 0.67734 D99 -2.93374 -0.00001 -0.00187 0.00002 -0.00185 -2.93559 D100 -0.80297 0.00002 -0.00259 0.00008 -0.00251 -0.80548 D101 1.29643 -0.00002 -0.00169 0.00010 -0.00159 1.29484 D102 1.34850 0.00001 -0.00158 -0.00001 -0.00159 1.34691 D103 -2.80391 0.00005 -0.00229 0.00004 -0.00225 -2.80616 D104 -0.70451 0.00001 -0.00139 0.00007 -0.00133 -0.70584 D105 -0.79766 -0.00005 -0.00217 -0.00032 -0.00248 -0.80014 D106 1.33311 -0.00002 -0.00288 -0.00026 -0.00314 1.32997 D107 -2.85067 -0.00006 -0.00198 -0.00024 -0.00222 -2.85289 D108 2.23761 -0.00002 0.00649 0.00179 0.00827 2.24589 D109 -1.92825 -0.00003 0.00646 0.00183 0.00829 -1.91996 D110 0.09649 0.00000 0.00649 0.00205 0.00854 0.10503 D111 2.78302 0.00000 -0.00064 0.00017 -0.00047 2.78254 D112 0.65018 -0.00005 -0.00036 0.00014 -0.00022 0.64996 D113 -1.44160 0.00002 -0.00030 0.00009 -0.00021 -1.44181 D114 -1.44552 -0.00002 -0.00062 0.00012 -0.00050 -1.44602 D115 2.70483 -0.00007 -0.00034 0.00010 -0.00024 2.70459 D116 0.61305 -0.00000 -0.00028 0.00005 -0.00023 0.61282 D117 0.70500 -0.00002 -0.00032 0.00012 -0.00020 0.70480 D118 -1.42783 -0.00008 -0.00004 0.00009 0.00006 -1.42778 D119 2.76357 -0.00001 0.00002 0.00004 0.00007 2.76364 D120 1.23648 0.00006 0.00155 0.00063 0.00217 1.23865 D121 -0.93770 0.00007 0.00136 0.00062 0.00198 -0.93572 D122 -2.94337 0.00011 0.00124 0.00077 0.00201 -2.94136 D123 1.94310 -0.00001 0.00317 0.00060 0.00377 1.94687 D124 -0.15208 0.00000 0.00294 0.00058 0.00352 -0.14856 D125 -2.27646 0.00001 0.00312 0.00054 0.00366 -2.27280 D126 -2.22628 -0.00003 0.00250 0.00067 0.00317 -2.22311 D127 1.96172 -0.00002 0.00227 0.00065 0.00292 1.96464 D128 -0.16266 -0.00001 0.00245 0.00061 0.00306 -0.15960 D129 -0.18788 0.00001 0.00270 0.00084 0.00354 -0.18435 D130 -2.28306 0.00002 0.00247 0.00082 0.00329 -2.27978 D131 1.87574 0.00003 0.00264 0.00078 0.00342 1.87917 D132 1.50936 -0.00000 -0.00150 0.00031 -0.00119 1.50817 D133 -0.68749 -0.00002 -0.00121 0.00022 -0.00099 -0.68848 D134 -2.64193 -0.00002 -0.00128 0.00015 -0.00113 -2.64306 D135 0.95203 0.00002 0.00172 0.00039 0.00212 0.95415 D136 3.06670 0.00002 0.00170 0.00041 0.00211 3.06881 D137 -1.08203 0.00004 0.00207 0.00053 0.00259 -1.07943 D138 -1.19409 0.00001 0.00224 0.00024 0.00248 -1.19161 D139 0.92058 0.00001 0.00222 0.00025 0.00247 0.92305 D140 3.05504 0.00003 0.00258 0.00037 0.00295 3.05799 D141 3.02153 0.00002 0.00218 0.00008 0.00225 3.02379 D142 -1.14698 0.00002 0.00215 0.00009 0.00225 -1.14474 D143 0.98748 0.00004 0.00252 0.00021 0.00273 0.99021 D144 -2.06514 -0.00000 -0.00054 -0.00048 -0.00102 -2.06616 D145 -0.01943 -0.00001 -0.00074 -0.00060 -0.00134 -0.02077 D146 2.12683 0.00000 -0.00068 -0.00028 -0.00096 2.12586 D147 -2.71029 0.00004 0.00142 0.00114 0.00257 -2.70773 D148 1.45983 0.00008 0.00083 0.00105 0.00188 1.46171 D149 -0.65740 -0.00005 0.00186 0.00106 0.00292 -0.65448 D150 1.45155 -0.00001 0.00215 0.00091 0.00305 1.45460 D151 -0.66151 0.00003 0.00156 0.00081 0.00236 -0.65915 D152 -2.77874 -0.00010 0.00258 0.00083 0.00341 -2.77534 D153 -0.58049 0.00002 0.00170 0.00080 0.00251 -0.57798 D154 -2.69355 0.00005 0.00111 0.00071 0.00182 -2.69173 D155 1.47240 -0.00007 0.00214 0.00072 0.00286 1.47527 D156 -1.39331 -0.00001 0.00382 0.00012 0.00394 -1.38936 D157 0.63646 0.00000 0.00308 0.00029 0.00337 0.63983 D158 2.76974 0.00002 0.00397 0.00045 0.00442 2.77416 D159 -2.99739 -0.00005 -0.00311 0.00064 -0.00247 -2.99987 D160 0.42548 -0.00002 -0.00273 0.00108 -0.00166 0.42383 D161 -0.83589 -0.00003 -0.00346 0.00076 -0.00269 -0.83859 D162 2.58698 0.00000 -0.00307 0.00120 -0.00188 2.58510 D163 1.20340 -0.00003 -0.00351 0.00090 -0.00261 1.20079 D164 -1.65691 0.00000 -0.00313 0.00133 -0.00180 -1.65871 D165 1.68575 0.00000 0.00066 0.00047 0.00113 1.68687 D166 -0.37680 0.00000 0.00064 0.00034 0.00097 -0.37583 D167 -2.54553 0.00001 0.00087 0.00027 0.00114 -2.54439 D168 3.10158 0.00001 -0.00186 -0.00003 -0.00189 3.09969 D169 -0.09490 0.00001 -0.00208 0.00079 -0.00129 -0.09619 D170 -1.08021 0.00000 -0.00168 -0.00003 -0.00171 -1.08192 D171 2.00650 0.00000 -0.00190 0.00078 -0.00111 2.00539 D172 1.02022 0.00002 -0.00180 0.00007 -0.00173 1.01849 D173 -2.17625 0.00002 -0.00202 0.00089 -0.00114 -2.17739 D174 1.73912 0.00001 -0.00341 -0.00058 -0.00399 1.73513 D175 -0.29397 -0.00000 -0.00341 -0.00056 -0.00396 -0.29794 D176 -2.49890 -0.00001 -0.00337 -0.00061 -0.00398 -2.50289 D177 2.72199 0.00004 0.00412 0.00004 0.00416 2.72615 D178 0.67300 0.00005 0.00413 0.00011 0.00424 0.67725 D179 -1.48414 -0.00001 0.00360 -0.00005 0.00355 -1.48059 D180 -2.07951 0.00011 0.00515 -0.00016 0.00499 -2.07452 D181 -0.01247 0.00007 0.00536 0.00000 0.00536 -0.00711 D182 2.11340 0.00020 0.00440 -0.00005 0.00434 2.11774 D183 2.74529 -0.00003 -0.00132 -0.00010 -0.00142 2.74388 D184 0.50944 -0.00000 -0.00096 -0.00006 -0.00101 0.50843 D185 -1.69759 0.00002 -0.00113 -0.00007 -0.00120 -1.69879 D186 -1.53418 -0.00006 -0.00382 -0.00021 -0.00402 -1.53821 D187 0.69292 -0.00007 -0.00400 -0.00027 -0.00427 0.68865 D188 2.90385 -0.00009 -0.00380 -0.00017 -0.00396 2.89989 D189 1.26387 -0.00003 -0.00561 -0.00007 -0.00567 1.25820 D190 -0.98462 -0.00006 -0.00546 0.00004 -0.00543 -0.99005 D191 -2.83780 0.00004 -0.00571 0.00009 -0.00562 -2.84342 D192 -0.55082 -0.00006 -0.03429 -0.00685 -0.04114 -0.59195 D193 -2.82917 0.00009 -0.03449 -0.00665 -0.04114 -2.87031 D194 1.59249 -0.00020 -0.03439 -0.00690 -0.04129 1.55120 D195 -3.04179 0.00004 -0.00192 0.00061 -0.00131 -3.04310 D196 -1.17420 0.00006 -0.00182 0.00063 -0.00119 -1.17539 D197 1.04014 0.00005 -0.00195 0.00068 -0.00127 1.03887 D198 1.72476 0.00002 -0.00201 0.00000 -0.00201 1.72276 D199 -0.56348 0.00003 -0.00204 0.00024 -0.00180 -0.56527 D200 -2.75469 0.00007 -0.00194 0.00023 -0.00171 -2.75639 D201 2.74859 0.00002 -0.00571 -0.00058 -0.00628 2.74230 D202 0.48070 0.00013 -0.00695 -0.00067 -0.00762 0.47307 D203 -1.74084 -0.00015 -0.00589 -0.00067 -0.00656 -1.74740 D204 -2.67169 0.00015 -0.00034 -0.00012 -0.00046 -2.67214 D205 -0.46460 0.00015 -0.00031 -0.00013 -0.00044 -0.46504 D206 1.70526 0.00011 -0.00048 -0.00012 -0.00060 1.70466 D207 -3.01765 0.00008 -0.00252 -0.00068 -0.00320 -3.02085 D208 -0.81231 -0.00001 -0.00097 -0.00036 -0.00133 -0.81364 D209 1.47272 0.00022 -0.00151 -0.00034 -0.00185 1.47087 Item Value Threshold Converged? Maximum Force 0.000418 0.002500 YES RMS Force 0.000056 0.001667 YES Maximum Displacement 0.054401 0.010000 NO RMS Displacement 0.006061 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101537 -4.287942 -4.039362 2 1 0 -1.780273 -0.672389 1.284175 3 1 0 7.460426 0.523823 3.357516 4 1 0 5.250717 0.874790 2.397869 5 1 0 6.101493 -1.571658 -0.900988 6 1 0 9.157845 -0.246857 1.592267 7 1 0 8.554671 -1.655205 2.440805 8 1 0 -5.724868 1.316926 0.958258 9 1 0 2.854148 0.884254 2.555230 10 1 0 -4.027053 -0.330584 1.367540 11 1 0 3.491603 -1.365387 1.995264 12 1 0 -4.898754 1.889627 -1.660642 13 1 0 1.876920 1.172431 -0.325432 14 1 0 -4.385700 -1.407537 -1.475705 15 1 0 4.123680 -0.703931 -0.711771 16 1 0 -4.294637 3.367525 0.217413 17 1 0 -3.176205 2.150904 0.884794 18 1 0 3.271957 3.316653 1.293502 19 1 0 1.528122 3.021254 1.538673 20 1 0 1.883426 -4.378663 -2.054663 21 1 0 1.840433 -3.277090 -0.710377 22 1 0 10.397078 -2.999212 -0.659848 23 1 0 10.255446 -1.924847 0.673971 24 1 0 -7.254583 0.105590 -0.121332 25 1 0 0.408607 0.699988 1.345983 26 1 0 1.308462 -1.554272 0.736271 27 6 0 -1.726828 -3.819693 -3.131593 28 6 0 -1.627962 -1.361685 0.467190 29 6 0 -0.753307 -2.747556 -0.902700 30 6 0 -2.028890 -2.489976 -1.400813 31 6 0 0.065002 -3.596417 -1.683915 32 6 0 7.198693 0.025957 2.428385 33 6 0 5.975990 0.225506 1.922803 34 6 0 6.446130 -1.142905 0.033955 35 6 0 7.703890 -1.404059 0.455825 36 6 0 8.515317 -2.279592 -0.423661 37 6 0 8.241044 -0.842586 1.762241 38 6 0 -5.440383 0.724289 0.076999 39 6 0 2.333290 0.492568 1.668197 40 6 0 -4.657222 -0.548196 0.498796 41 6 0 3.070892 -0.772325 1.172178 42 6 0 -4.399752 1.458813 -0.788027 43 6 0 2.562857 1.449383 0.487285 44 6 0 -3.803006 -0.851258 -0.736578 45 6 0 4.192572 -0.196727 0.255971 46 6 0 -3.625664 2.540383 -0.034569 47 6 0 2.363252 2.910859 0.842519 48 7 0 -2.578616 -2.992474 -2.508663 49 7 0 -0.469381 -4.138219 -2.798742 50 7 0 -0.530506 -2.038500 0.268814 51 7 0 -2.598675 -1.592082 -0.498851 52 7 0 5.548932 -0.358695 0.721523 53 7 0 1.342931 -3.888605 -1.354885 54 7 0 9.800236 -2.537373 0.013039 55 8 0 -7.087642 -3.221961 1.889963 56 8 0 -5.879668 -1.452726 3.223089 57 8 0 -1.174919 1.547091 -2.327819 58 8 0 1.250186 5.620124 -1.583453 59 8 0 8.089705 -2.790844 -1.459394 60 8 0 -7.756299 -0.723529 1.537166 61 8 0 -0.726866 1.709001 0.264721 62 8 0 0.081134 5.023095 0.708088 63 8 0 -3.466630 0.450879 -1.250586 64 8 0 3.914286 1.204547 0.104667 65 8 0 -6.554064 0.428544 -0.725737 66 8 0 0.985427 0.265269 2.005556 67 8 0 2.219640 -1.554456 0.358682 68 8 0 -5.448790 -1.706162 0.785296 69 8 0 -2.598590 3.107045 -0.867148 70 8 0 2.104579 3.698513 -0.354122 71 8 0 -0.206915 3.602801 -1.466714 72 15 0 -6.657423 -1.680445 1.836166 73 15 0 -1.154267 2.399031 -0.982197 74 15 0 0.765435 4.539841 -0.506072 75 1 0 -7.845854 -3.399100 1.307647 76 1 0 -6.481718 -1.198797 3.943267 77 1 0 -1.929775 0.918428 -2.285076 78 1 0 0.633217 6.369972 -1.620317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809500 0.0299984 0.0251354 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.4338808739 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65164623 A.U. after 10 cycles Convg = 0.3215D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000321189 RMS 0.000043821 Step number 104 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+01 RLast= 8.11D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -0.96938 0.00050 0.00180 0.00230 0.00267 Eigenvalues --- 0.00321 0.00412 0.00442 0.00547 0.00706 Eigenvalues --- 0.00815 0.00884 0.01025 0.01110 0.01205 Eigenvalues --- 0.01335 0.01466 0.01610 0.01804 0.01934 Eigenvalues --- 0.02061 0.02130 0.02156 0.02232 0.02241 Eigenvalues --- 0.02303 0.02348 0.02384 0.02474 0.02606 Eigenvalues --- 0.02611 0.02626 0.02700 0.02817 0.02874 Eigenvalues --- 0.02959 0.03137 0.03257 0.03504 0.03686 Eigenvalues --- 0.03761 0.04003 0.04080 0.04135 0.04275 Eigenvalues --- 0.04529 0.04618 0.04866 0.04919 0.05028 Eigenvalues --- 0.05044 0.05154 0.05318 0.05329 0.05482 Eigenvalues --- 0.05675 0.05688 0.05734 0.05810 0.05857 Eigenvalues --- 0.06014 0.06079 0.06200 0.06377 0.06413 Eigenvalues --- 0.06679 0.07064 0.07115 0.07144 0.07630 Eigenvalues --- 0.08110 0.08388 0.08538 0.08743 0.08876 Eigenvalues --- 0.10007 0.10439 0.11075 0.11121 0.11740 Eigenvalues --- 0.11999 0.12128 0.12681 0.13426 0.14160 Eigenvalues --- 0.14341 0.14613 0.14752 0.15130 0.15257 Eigenvalues --- 0.15404 0.15594 0.15730 0.15883 0.15898 Eigenvalues --- 0.15951 0.15976 0.16000 0.16002 0.16009 Eigenvalues --- 0.16068 0.16112 0.16178 0.16502 0.16574 Eigenvalues --- 0.16867 0.17084 0.17281 0.17730 0.18214 Eigenvalues --- 0.18943 0.19146 0.19756 0.19911 0.20500 Eigenvalues --- 0.20683 0.21022 0.21218 0.21553 0.21844 Eigenvalues --- 0.22056 0.22193 0.22678 0.23093 0.23412 Eigenvalues --- 0.23498 0.23669 0.24014 0.24550 0.24843 Eigenvalues --- 0.24863 0.25021 0.25140 0.25235 0.25333 Eigenvalues --- 0.25593 0.25768 0.26298 0.26750 0.26974 Eigenvalues --- 0.27642 0.27810 0.28161 0.29111 0.29518 Eigenvalues --- 0.29932 0.33700 0.33903 0.33986 0.34076 Eigenvalues --- 0.34110 0.34186 0.34243 0.34279 0.34294 Eigenvalues --- 0.34323 0.34326 0.34389 0.34462 0.34498 Eigenvalues --- 0.34574 0.34748 0.36101 0.36594 0.37163 Eigenvalues --- 0.37933 0.38639 0.39363 0.39644 0.40005 Eigenvalues --- 0.40733 0.41576 0.42293 0.43051 0.43721 Eigenvalues --- 0.44080 0.44349 0.44762 0.47602 0.48214 Eigenvalues --- 0.48425 0.48573 0.49185 0.49933 0.50565 Eigenvalues --- 0.50848 0.50961 0.51237 0.51763 0.52597 Eigenvalues --- 0.52846 0.53118 0.53377 0.54415 0.54906 Eigenvalues --- 0.55503 0.55694 0.56360 0.56944 0.57542 Eigenvalues --- 0.59689 0.60719 0.61005 0.61176 0.61803 Eigenvalues --- 0.62338 0.65608 0.69411 0.70422 0.74887 Eigenvalues --- 0.76701 0.76823 0.77376 0.80562 0.86084 Eigenvalues --- 0.92145 0.93960 0.93980 0.95124 0.98560 Eigenvalues --- 0.99252 0.99466 1.00076 1.00729 1.01037 Eigenvalues --- 1.51287 5.11958 19.316401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.969379 Eigenvector: 1 R1 0.01011 R2 0.00208 R3 0.01400 R4 0.01694 R5 0.00271 R6 -0.00177 R7 -0.00229 R8 -0.01170 R9 0.02175 R10 0.00337 R11 -0.00777 R12 0.00638 R13 -0.00181 R14 -0.00036 R15 0.00155 R16 0.00216 R17 -0.00694 R18 0.00306 R19 0.00005 R20 -0.00002 R21 0.01602 R22 0.02207 R23 0.02521 R24 -0.00702 R25 0.02274 R26 0.02892 R27 -0.00132 R28 -0.00906 R29 -0.00160 R30 -0.00996 R31 -0.00514 R32 0.02393 R33 0.02323 R34 -0.00662 R35 0.02803 R36 0.00507 R37 -0.03494 R38 -0.01002 R39 -0.00800 R40 0.00917 R41 0.01097 R42 0.00677 R43 0.00087 R44 -0.00732 R45 0.02930 R46 -0.00646 R47 -0.02442 R48 0.01300 R49 0.01492 R50 0.03133 R51 -0.00439 R52 0.06981 R53 -0.01360 R54 0.00547 R55 -0.00761 R56 -0.04178 R57 0.00698 R58 0.00657 R59 0.03844 R60 0.01993 R61 0.00010 R62 0.01253 R63 -0.00783 R64 0.00788 R65 0.05954 R66 -0.02010 R67 0.02925 R68 0.01142 R69 0.02346 R70 0.01951 R71 -0.00853 R72 -0.00972 R73 0.02241 R74 0.01720 R75 0.00346 R76 -0.00559 R77 0.00431 R78 -0.06110 R79 -0.01232 R80 0.02077 R81 -0.10777 R82 -0.06577 A1 0.00143 A2 0.00137 A3 -0.00207 A4 0.00964 A5 -0.01527 A6 0.00671 A7 -0.01352 A8 -0.01159 A9 0.02743 A10 0.01301 A11 0.00699 A12 -0.02005 A13 -0.00172 A14 0.02673 A15 -0.02515 A16 -0.00438 A17 -0.00278 A18 0.00726 A19 -0.00924 A20 -0.00485 A21 0.01454 A22 -0.02038 A23 0.02179 A24 -0.00135 A25 0.00141 A26 0.01394 A27 -0.01525 A28 -0.01914 A29 0.01208 A30 0.00735 A31 -0.00481 A32 0.00836 A33 0.00585 A34 -0.00082 A35 0.00525 A36 -0.01309 A37 0.00683 A38 0.01292 A39 -0.00638 A40 0.00388 A41 -0.02170 A42 0.00575 A43 -0.01651 A44 -0.02043 A45 0.04831 A46 0.00953 A47 0.00143 A48 -0.02740 A49 -0.01424 A50 -0.02179 A51 -0.00566 A52 0.01883 A53 0.02944 A54 -0.00761 A55 -0.00287 A56 0.00996 A57 0.00217 A58 0.02636 A59 -0.02949 A60 -0.00498 A61 -0.00561 A62 -0.02517 A63 0.01664 A64 -0.00236 A65 -0.00216 A66 0.02095 A67 0.01393 A68 0.01749 A69 0.00235 A70 0.01862 A71 -0.00881 A72 -0.04422 A73 0.02128 A74 -0.00785 A75 -0.02609 A76 -0.06926 A77 -0.00355 A78 0.08724 A79 0.02468 A80 0.01848 A81 -0.01496 A82 -0.00009 A83 -0.02509 A84 -0.00412 A85 0.00691 A86 -0.01808 A87 -0.05817 A88 0.00607 A89 0.00799 A90 0.05149 A91 -0.00657 A92 -0.02707 A93 0.06214 A94 0.08326 A95 -0.02076 A96 -0.09229 A97 0.00078 A98 0.00507 A99 0.00410 A100 -0.00703 A101 0.01898 A102 -0.01093 A103 -0.02084 A104 -0.03796 A105 0.06104 A106 0.01758 A107 -0.00410 A108 0.03340 A109 0.01636 A110 0.01717 A111 0.00576 A112 -0.01318 A113 0.00213 A114 0.02489 A115 0.02159 A116 -0.00147 A117 0.03227 A118 -0.01154 A119 0.04345 A120 -0.08129 A121 0.02926 A122 0.07361 A123 -0.04473 A124 -0.08861 A125 -0.02608 A126 -0.00681 A127 0.02610 A128 0.03006 A129 -0.02115 A130 -0.00554 A131 0.03170 A132 -0.06305 A133 0.02685 A134 0.03390 A135 -0.08697 A136 0.05872 A137 0.00668 A138 0.04553 A139 0.05781 A140 0.00035 A141 0.02993 A142 -0.14635 D1 -0.02509 D2 0.03638 D3 0.02938 D4 -0.03190 D5 -0.01695 D6 0.04804 D7 0.03743 D8 0.03535 D9 -0.02626 D10 -0.02834 D11 -0.01410 D12 -0.00541 D13 0.02811 D14 0.03679 D15 0.02019 D16 0.03979 D17 -0.03181 D18 -0.01221 D19 -0.05210 D20 -0.00240 D21 -0.01201 D22 -0.02248 D23 -0.00757 D24 -0.00034 D25 0.00102 D26 0.00825 D27 -0.00006 D28 -0.01869 D29 -0.07166 D30 0.02688 D31 -0.05192 D32 0.04663 D33 -0.00135 D34 0.01644 D35 -0.00924 D36 0.00855 D37 -0.02130 D38 -0.02277 D39 -0.02562 D40 -0.01342 D41 -0.01490 D42 -0.01775 D43 0.01886 D44 0.06883 D45 0.00240 D46 0.05238 D47 -0.01893 D48 -0.02949 D49 0.00038 D50 -0.01018 D51 0.01721 D52 -0.02963 D53 -0.00157 D54 -0.04840 D55 -0.01768 D56 -0.00862 D57 -0.00685 D58 0.00222 D59 0.01271 D60 0.01182 D61 0.01831 D62 0.00135 D63 0.00047 D64 0.00696 D65 -0.03500 D66 0.04505 D67 -0.04390 D68 0.03615 D69 -0.02086 D70 0.00078 D71 -0.01777 D72 -0.00074 D73 0.02089 D74 0.00235 D75 -0.00119 D76 0.02044 D77 0.00190 D78 0.00199 D79 -0.03671 D80 -0.01353 D81 -0.01390 D82 -0.05259 D83 -0.02942 D84 0.00638 D85 -0.03231 D86 -0.00913 D87 0.04397 D88 0.03126 D89 0.02793 D90 -0.00120 D91 -0.02800 D92 -0.02324 D93 -0.02581 D94 -0.05261 D95 -0.04785 D96 -0.05203 D97 -0.07883 D98 -0.07407 D99 0.03837 D100 0.08332 D101 0.03381 D102 0.06005 D103 0.10500 D104 0.05548 D105 0.06650 D106 0.11145 D107 0.06193 D108 0.18448 D109 0.19900 D110 0.19293 D111 0.02846 D112 0.07338 D113 0.00615 D114 0.01224 D115 0.05716 D116 -0.01008 D117 0.05283 D118 0.09776 D119 0.03052 D120 0.01126 D121 0.01301 D122 -0.02267 D123 0.05404 D124 0.01144 D125 0.03606 D126 0.07152 D127 0.02891 D128 0.05354 D129 0.04850 D130 0.00589 D131 0.03052 D132 -0.06684 D133 -0.04256 D134 -0.05645 D135 -0.08485 D136 -0.08446 D137 -0.03329 D138 -0.05658 D139 -0.05619 D140 -0.00502 D141 -0.06674 D142 -0.06635 D143 -0.01519 D144 0.02128 D145 0.02194 D146 0.02981 D147 -0.08543 D148 -0.11386 D149 -0.08210 D150 -0.12884 D151 -0.15726 D152 -0.12551 D153 -0.09974 D154 -0.12816 D155 -0.09640 D156 -0.01915 D157 -0.00661 D158 -0.01321 D159 0.07890 D160 0.07482 D161 0.05216 D162 0.04808 D163 0.06636 D164 0.06228 D165 0.00810 D166 -0.00236 D167 0.03519 D168 -0.07988 D169 -0.03089 D170 -0.03411 D171 0.01487 D172 -0.07032 D173 -0.02133 D174 -0.02199 D175 -0.02947 D176 -0.01065 D177 0.03502 D178 0.05458 D179 0.00652 D180 0.04810 D181 0.06432 D182 0.09482 D183 -0.00745 D184 -0.02119 D185 -0.02946 D186 0.09479 D187 0.08546 D188 0.08095 D189 0.00272 D190 -0.01221 D191 -0.06901 D192 0.02528 D193 -0.01850 D194 0.11007 D195 -0.13878 D196 -0.16515 D197 -0.14641 D198 -0.00889 D199 -0.02466 D200 0.02217 D201 -0.14004 D202 -0.18868 D203 -0.09893 D204 -0.17069 D205 -0.16000 D206 -0.12644 D207 0.11373 D208 0.17534 D209 0.08218 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.79841 -0.74937 -1.00036 1.73959 -0.39623 DIIS coeff's: -0.69621 0.41037 -0.10621 Cosine: 0.970 > 0.500 Length: 1.494 GDIIS step was calculated using 8 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00318852 RMS(Int)= 0.00002938 Iteration 2 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00001 -0.00001 0.00000 -0.00001 2.05599 R2 2.04037 -0.00002 -0.00002 -0.00002 -0.00004 2.04033 R3 2.05247 -0.00002 0.00000 -0.00002 -0.00002 2.05245 R4 2.04691 -0.00001 -0.00001 -0.00000 -0.00001 2.04690 R5 2.04991 -0.00001 -0.00002 0.00001 -0.00001 2.04990 R6 2.09095 0.00001 -0.00005 0.00004 -0.00001 2.09094 R7 2.08655 -0.00000 0.00002 -0.00002 -0.00000 2.08655 R8 2.07764 0.00000 -0.00008 0.00005 -0.00003 2.07761 R9 2.08002 -0.00000 -0.00006 -0.00001 -0.00007 2.07995 R10 2.06939 -0.00001 -0.00001 -0.00000 -0.00002 2.06937 R11 2.07542 -0.00001 0.00002 -0.00003 -0.00001 2.07541 R12 2.06669 -0.00000 -0.00000 0.00001 0.00000 2.06669 R13 2.07674 -0.00000 0.00005 -0.00002 0.00003 2.07677 R14 2.06602 -0.00000 -0.00001 0.00000 -0.00001 2.06601 R15 2.06882 0.00000 0.00004 0.00000 0.00004 2.06886 R16 2.06593 -0.00001 -0.00000 0.00001 0.00000 2.06593 R17 2.06917 0.00000 -0.00002 -0.00000 -0.00002 2.06915 R18 2.06474 -0.00001 -0.00002 -0.00001 -0.00003 2.06471 R19 2.06513 0.00000 -0.00004 0.00001 -0.00003 2.06510 R20 1.91038 -0.00001 -0.00008 0.00002 -0.00007 1.91031 R21 1.92423 0.00002 -0.00006 0.00003 -0.00003 1.92420 R22 1.91067 -0.00001 -0.00008 0.00001 -0.00007 1.91060 R23 1.90781 0.00000 -0.00009 0.00003 -0.00007 1.90775 R24 1.85187 0.00001 0.00003 0.00001 0.00004 1.85191 R25 1.84840 -0.00002 -0.00003 -0.00001 -0.00004 1.84835 R26 1.86387 0.00009 0.00009 0.00002 0.00011 1.86398 R27 2.53384 0.00001 -0.00001 0.00003 0.00001 2.53385 R28 2.53070 -0.00001 -0.00001 -0.00002 -0.00003 2.53067 R29 2.46524 0.00001 0.00003 0.00001 0.00004 2.46528 R30 2.62434 -0.00005 -0.00015 0.00003 -0.00012 2.62422 R31 2.63315 -0.00001 -0.00001 0.00001 0.00000 2.63316 R32 2.67281 0.00001 0.00006 0.00001 0.00007 2.67288 R33 2.62178 -0.00001 0.00002 -0.00001 0.00001 2.62179 R34 2.52265 0.00000 0.00001 0.00000 0.00001 2.52266 R35 2.63507 0.00001 0.00001 0.00002 0.00002 2.63509 R36 2.55075 0.00002 0.00005 0.00001 0.00006 2.55081 R37 2.55409 -0.00006 -0.00021 -0.00004 -0.00025 2.55384 R38 2.52859 -0.00000 0.00000 -0.00001 -0.00001 2.52858 R39 2.85631 0.00000 0.00000 0.00000 0.00000 2.85631 R40 2.65016 -0.00002 -0.00000 -0.00001 -0.00001 2.65015 R41 2.55507 -0.00000 0.00003 -0.00003 0.00000 2.55507 R42 2.59980 0.00000 -0.00003 0.00002 -0.00001 2.59979 R43 2.80194 -0.00001 -0.00024 0.00008 -0.00016 2.80178 R44 2.87245 0.00001 0.00008 -0.00002 0.00006 2.87251 R45 2.61041 -0.00004 0.00005 -0.00017 -0.00012 2.61028 R46 2.32618 0.00001 0.00003 0.00001 0.00004 2.32622 R47 2.93393 -0.00002 -0.00032 -0.00001 -0.00033 2.93360 R48 2.90963 -0.00001 0.00002 -0.00005 -0.00003 2.90960 R49 2.65379 -0.00002 0.00023 -0.00009 0.00014 2.65393 R50 2.92147 0.00001 0.00019 -0.00011 0.00008 2.92155 R51 2.90474 0.00002 0.00003 -0.00010 -0.00006 2.90468 R52 2.66057 -0.00002 -0.00006 0.00003 -0.00003 2.66053 R53 2.89547 -0.00002 0.00012 -0.00009 0.00002 2.89549 R54 2.70538 0.00005 0.00030 -0.00006 0.00024 2.70562 R55 2.94513 0.00003 0.00027 0.00006 0.00033 2.94546 R56 2.67123 0.00002 -0.00015 0.00008 -0.00007 2.67116 R57 2.88869 0.00005 -0.00002 -0.00001 -0.00003 2.88866 R58 2.73887 0.00001 -0.00002 0.00009 0.00006 2.73893 R59 2.86712 0.00003 -0.00017 0.00010 -0.00007 2.86705 R60 2.69424 0.00002 -0.00003 0.00006 0.00003 2.69426 R61 2.70947 -0.00001 0.00004 -0.00001 0.00003 2.70949 R62 2.72076 0.00003 -0.00015 0.00012 -0.00003 2.72072 R63 2.72716 -0.00001 0.00000 -0.00008 -0.00007 2.72709 R64 2.71484 -0.00006 -0.00015 -0.00004 -0.00019 2.71465 R65 2.71830 0.00011 0.00016 -0.00001 0.00015 2.71845 R66 2.75100 -0.00002 0.00026 -0.00010 0.00016 2.75116 R67 3.02607 -0.00004 -0.00011 0.00001 -0.00010 3.02598 R68 1.83737 -0.00001 -0.00004 0.00001 -0.00003 1.83734 R69 3.03553 0.00002 0.00000 0.00004 0.00004 3.03558 R70 1.83761 -0.00002 -0.00002 -0.00001 -0.00003 1.83758 R71 3.00991 0.00005 0.00000 0.00006 0.00006 3.00997 R72 1.85814 -0.00003 0.00003 -0.00003 0.00000 1.85815 R73 3.02518 0.00003 -0.00007 -0.00002 -0.00009 3.02509 R74 1.83632 -0.00001 -0.00002 0.00001 -0.00002 1.83631 R75 2.81094 0.00002 0.00002 0.00002 0.00004 2.81098 R76 2.81158 0.00004 0.00003 -0.00000 0.00003 2.81161 R77 2.78758 -0.00001 -0.00009 -0.00002 -0.00011 2.78746 R78 3.02698 -0.00010 -0.00029 -0.00001 -0.00029 3.02668 R79 3.04744 0.00004 0.00014 0.00001 0.00016 3.04759 R80 3.00236 -0.00001 -0.00021 -0.00012 -0.00033 3.00203 R81 3.03611 0.00003 -0.00039 0.00003 -0.00036 3.03575 R82 3.13167 0.00014 0.00063 0.00024 0.00087 3.13254 A1 2.02012 -0.00000 -0.00001 -0.00001 -0.00002 2.02010 A2 2.01351 -0.00000 -0.00002 0.00001 -0.00001 2.01350 A3 2.24946 0.00001 0.00003 0.00000 0.00003 2.24949 A4 2.17116 0.00001 -0.00006 0.00003 -0.00003 2.17113 A5 2.13372 0.00001 0.00011 -0.00010 0.00001 2.13373 A6 1.97814 -0.00002 -0.00004 0.00007 0.00003 1.97817 A7 2.02989 0.00002 0.00002 0.00001 0.00002 2.02991 A8 1.93306 -0.00002 -0.00004 -0.00002 -0.00005 1.93301 A9 2.31884 0.00000 0.00004 0.00000 0.00004 2.31888 A10 2.21939 -0.00001 0.00001 -0.00000 0.00000 2.21940 A11 1.83575 0.00000 -0.00003 0.00006 0.00004 1.83579 A12 2.22802 0.00001 0.00002 -0.00006 -0.00004 2.22798 A13 2.05786 -0.00002 -0.00005 -0.00002 -0.00007 2.05779 A14 2.14399 0.00000 0.00004 0.00004 0.00008 2.14407 A15 2.08130 0.00001 0.00001 -0.00002 -0.00000 2.08130 A16 2.06584 0.00000 -0.00000 0.00003 0.00002 2.06586 A17 2.06489 -0.00000 -0.00000 -0.00001 -0.00002 2.06488 A18 2.15236 -0.00000 0.00001 -0.00001 -0.00001 2.15235 A19 2.13592 0.00001 0.00020 -0.00006 0.00014 2.13606 A20 2.00588 -0.00001 -0.00011 0.00001 -0.00010 2.00578 A21 2.14099 0.00000 -0.00009 0.00005 -0.00004 2.14095 A22 2.08073 0.00001 0.00005 -0.00006 -0.00001 2.08072 A23 2.03628 -0.00001 -0.00005 0.00004 -0.00001 2.03627 A24 2.16617 0.00001 -0.00000 0.00002 0.00001 2.16618 A25 2.02423 0.00000 0.00004 -0.00004 -0.00000 2.02423 A26 2.12416 -0.00001 -0.00011 0.00003 -0.00007 2.12408 A27 2.13474 0.00001 0.00006 0.00001 0.00007 2.13481 A28 2.01720 0.00001 0.00007 0.00001 0.00008 2.01728 A29 2.15929 -0.00001 0.00007 -0.00007 -0.00000 2.15929 A30 2.10611 -0.00000 -0.00013 0.00005 -0.00007 2.10603 A31 1.82895 0.00000 0.00000 -0.00001 -0.00001 1.82894 A32 1.90680 -0.00000 -0.00005 -0.00003 -0.00008 1.90672 A33 1.93869 0.00000 0.00011 0.00002 0.00013 1.93882 A34 1.92617 -0.00000 0.00003 0.00002 0.00004 1.92621 A35 1.93554 -0.00001 -0.00013 0.00001 -0.00013 1.93541 A36 1.92553 0.00001 0.00004 -0.00000 0.00004 1.92557 A37 1.93323 0.00001 0.00037 0.00001 0.00039 1.93362 A38 1.94771 -0.00003 0.00019 0.00001 0.00020 1.94791 A39 1.94604 0.00001 -0.00001 0.00006 0.00005 1.94609 A40 1.77491 0.00004 -0.00006 -0.00010 -0.00015 1.77476 A41 1.96354 -0.00004 -0.00023 -0.00000 -0.00023 1.96330 A42 1.89158 0.00000 -0.00028 0.00000 -0.00027 1.89130 A43 1.90069 -0.00001 -0.00011 0.00000 -0.00011 1.90059 A44 1.90387 -0.00000 -0.00002 -0.00004 -0.00005 1.90381 A45 1.89375 -0.00002 -0.00034 -0.00016 -0.00050 1.89326 A46 1.76353 0.00000 -0.00010 0.00010 -0.00001 1.76353 A47 1.98401 0.00004 0.00066 0.00019 0.00085 1.98486 A48 2.01259 -0.00000 -0.00008 -0.00008 -0.00016 2.01243 A49 1.92084 0.00001 0.00020 -0.00009 0.00011 1.92094 A50 1.93704 0.00002 -0.00001 -0.00003 -0.00004 1.93700 A51 1.89669 -0.00001 -0.00029 -0.00004 -0.00033 1.89636 A52 1.79701 -0.00003 -0.00032 0.00004 -0.00028 1.79673 A53 2.02461 -0.00001 0.00038 0.00001 0.00039 2.02499 A54 1.88559 0.00001 0.00005 0.00012 0.00016 1.88575 A55 1.96506 0.00001 -0.00016 0.00008 -0.00008 1.96498 A56 1.94369 -0.00001 -0.00006 -0.00006 -0.00012 1.94357 A57 1.94250 -0.00001 0.00009 -0.00007 0.00002 1.94252 A58 1.80269 -0.00001 -0.00010 -0.00000 -0.00010 1.80259 A59 1.92840 0.00002 0.00020 0.00005 0.00025 1.92865 A60 1.87491 -0.00000 0.00002 -0.00000 0.00002 1.87493 A61 1.90478 0.00002 -0.00012 -0.00001 -0.00013 1.90465 A62 1.92369 -0.00003 -0.00015 -0.00008 -0.00023 1.92346 A63 1.88921 -0.00002 0.00000 0.00001 0.00002 1.88923 A64 1.98545 -0.00001 0.00023 0.00002 0.00025 1.98570 A65 1.85738 -0.00003 -0.00025 0.00001 -0.00024 1.85714 A66 1.90005 0.00007 0.00028 0.00006 0.00033 1.90038 A67 1.89448 0.00002 -0.00019 0.00017 -0.00002 1.89447 A68 1.91112 0.00000 -0.00034 -0.00001 -0.00035 1.91077 A69 1.92826 0.00000 0.00009 -0.00006 0.00004 1.92829 A70 1.98240 0.00001 0.00033 -0.00006 0.00027 1.98267 A71 1.81403 -0.00002 -0.00021 -0.00007 -0.00028 1.81375 A72 1.93152 -0.00001 0.00032 0.00002 0.00034 1.93187 A73 1.92686 -0.00002 -0.00009 -0.00001 -0.00010 1.92676 A74 1.87221 0.00001 0.00003 0.00015 0.00018 1.87239 A75 1.92126 -0.00001 -0.00001 -0.00005 -0.00006 1.92120 A76 2.02283 0.00003 -0.00004 -0.00001 -0.00005 2.02279 A77 1.81235 0.00001 -0.00002 -0.00010 -0.00012 1.81223 A78 1.90736 -0.00002 0.00014 0.00000 0.00014 1.90751 A79 1.87891 -0.00000 -0.00016 -0.00006 -0.00022 1.87869 A80 1.86744 -0.00001 0.00000 0.00008 0.00008 1.86752 A81 1.92475 0.00001 0.00011 0.00008 0.00019 1.92494 A82 2.03235 -0.00001 0.00001 -0.00001 0.00001 2.03236 A83 1.85745 0.00000 0.00005 -0.00007 -0.00003 1.85742 A84 1.90234 0.00001 -0.00001 -0.00001 -0.00002 1.90232 A85 1.90368 0.00000 0.00007 -0.00004 0.00003 1.90371 A86 1.91671 -0.00008 -0.00023 -0.00012 -0.00035 1.91637 A87 1.84655 -0.00002 -0.00024 0.00002 -0.00023 1.84632 A88 1.94985 0.00006 0.00028 0.00011 0.00040 1.95025 A89 1.91029 -0.00003 -0.00005 0.00003 -0.00002 1.91028 A90 1.93372 0.00007 0.00014 -0.00001 0.00013 1.93385 A91 1.91252 0.00002 0.00014 0.00005 0.00019 1.91272 A92 1.92301 -0.00008 0.00044 -0.00012 0.00032 1.92334 A93 1.86097 -0.00007 0.00020 -0.00005 0.00015 1.86112 A94 1.92516 0.00000 -0.00008 0.00001 -0.00007 1.92509 A95 1.91048 -0.00000 -0.00009 0.00005 -0.00005 1.91043 A96 1.93061 0.00013 -0.00062 0.00007 -0.00055 1.93006 A97 1.93497 -0.00000 -0.00002 -0.00001 -0.00002 1.93495 A98 2.07321 0.00000 0.00001 0.00001 0.00002 2.07323 A99 1.83222 0.00002 0.00003 -0.00003 0.00001 1.83223 A100 1.84540 0.00002 0.00008 -0.00009 -0.00001 1.84539 A101 2.23539 -0.00001 -0.00021 0.00001 -0.00020 2.23519 A102 2.17570 -0.00001 0.00012 -0.00007 0.00004 2.17574 A103 2.05665 0.00000 0.00009 -0.00004 0.00005 2.05670 A104 2.11272 0.00000 -0.00002 -0.00016 -0.00019 2.11253 A105 2.11260 -0.00000 -0.00007 0.00018 0.00011 2.11271 A106 2.05787 -0.00000 0.00048 -0.00002 0.00046 2.05832 A107 2.02840 -0.00000 0.00044 -0.00001 0.00042 2.02883 A108 2.07856 -0.00000 0.00048 0.00004 0.00051 2.07907 A109 2.03382 -0.00000 0.00084 -0.00028 0.00057 2.03439 A110 2.00858 0.00001 0.00056 -0.00008 0.00048 2.00906 A111 2.10965 -0.00001 0.00060 -0.00015 0.00045 2.11010 A112 1.94418 -0.00000 0.00002 -0.00004 -0.00002 1.94417 A113 1.95702 -0.00001 -0.00016 -0.00006 -0.00022 1.95680 A114 1.89147 0.00000 0.00000 -0.00007 -0.00007 1.89140 A115 1.93264 -0.00000 0.00123 0.00027 0.00149 1.93413 A116 1.94401 0.00000 -0.00001 -0.00005 -0.00006 1.94394 A117 1.89953 0.00002 -0.00049 0.00011 -0.00038 1.89915 A118 1.85850 -0.00002 -0.00008 -0.00001 -0.00009 1.85840 A119 1.90841 -0.00002 -0.00006 -0.00009 -0.00014 1.90826 A120 1.91337 0.00009 0.00061 -0.00010 0.00052 1.91388 A121 2.13590 -0.00003 0.00010 0.00010 0.00020 2.13610 A122 2.10346 0.00023 0.00018 -0.00003 0.00015 2.10361 A123 2.11168 0.00030 0.00001 0.00008 0.00009 2.11177 A124 2.20782 0.00020 -0.00070 -0.00003 -0.00073 2.20709 A125 1.81063 0.00001 0.00006 0.00004 0.00010 1.81073 A126 2.01259 0.00000 -0.00006 -0.00000 -0.00006 2.01253 A127 1.78166 -0.00000 -0.00007 0.00000 -0.00007 1.78159 A128 2.02644 -0.00003 -0.00026 -0.00007 -0.00033 2.02611 A129 1.77561 0.00002 0.00013 0.00000 0.00014 1.77574 A130 2.02180 -0.00000 0.00023 0.00003 0.00026 2.02206 A131 2.05296 -0.00005 -0.00011 -0.00014 -0.00025 2.05271 A132 1.85823 0.00008 0.00007 0.00009 0.00017 1.85840 A133 1.72503 0.00004 0.00018 0.00001 0.00019 1.72522 A134 1.98353 0.00005 -0.00001 0.00013 0.00012 1.98365 A135 2.01623 0.00007 0.00004 0.00006 0.00010 2.01633 A136 1.79330 -0.00022 -0.00016 -0.00017 -0.00033 1.79297 A137 2.06388 0.00002 0.00111 0.00027 0.00138 2.06526 A138 1.73806 -0.00013 -0.00076 -0.00044 -0.00120 1.73686 A139 1.74072 -0.00014 -0.00018 0.00013 -0.00005 1.74067 A140 2.07803 -0.00002 -0.00020 0.00012 -0.00008 2.07796 A141 1.97162 -0.00005 -0.00056 -0.00038 -0.00094 1.97068 A142 1.82406 0.00032 0.00057 0.00033 0.00090 1.82496 D1 3.12514 0.00000 -0.00004 -0.00011 -0.00015 3.12499 D2 -0.03171 -0.00001 -0.00008 -0.00002 -0.00009 -0.03180 D3 -3.14109 -0.00001 -0.00004 0.00002 -0.00002 -3.14110 D4 0.01571 0.00001 -0.00000 -0.00007 -0.00008 0.01564 D5 -3.10409 0.00000 -0.00010 0.00002 -0.00008 -3.10417 D6 0.01890 -0.00002 -0.00005 0.00004 -0.00002 0.01888 D7 3.10449 -0.00000 0.00017 -0.00001 0.00016 3.10466 D8 0.20309 0.00001 0.00025 0.00068 0.00093 0.20402 D9 -0.01895 0.00002 0.00013 -0.00003 0.00011 -0.01884 D10 -2.92035 0.00004 0.00021 0.00066 0.00087 -2.91948 D11 0.04394 0.00001 0.00015 -0.00001 0.00014 0.04408 D12 -3.09167 0.00001 -0.00016 0.00013 -0.00003 -3.09170 D13 3.13619 -0.00001 0.00043 -0.00012 0.00031 3.13650 D14 0.00058 -0.00000 0.00013 0.00002 0.00015 0.00072 D15 -0.05797 -0.00001 -0.00022 -0.00008 -0.00030 -0.05826 D16 3.09157 -0.00002 -0.00066 0.00025 -0.00041 3.09116 D17 -3.13659 0.00000 -0.00058 0.00006 -0.00052 -3.13711 D18 0.01294 -0.00000 -0.00102 0.00039 -0.00063 0.01232 D19 -0.01172 0.00001 -0.00005 -0.00003 -0.00008 -0.01181 D20 3.06951 -0.00000 0.00030 -0.00017 0.00013 3.06964 D21 -0.00069 0.00000 -0.00001 0.00006 0.00005 -0.00064 D22 3.13361 0.00000 0.00037 -0.00011 0.00026 3.13387 D23 0.01017 -0.00001 -0.00015 0.00000 -0.00015 0.01002 D24 2.92209 -0.00003 -0.00028 -0.00064 -0.00092 2.92117 D25 -3.12541 -0.00001 -0.00046 0.00014 -0.00031 -3.12572 D26 -0.21348 -0.00002 -0.00059 -0.00050 -0.00109 -0.21457 D27 0.03252 0.00001 0.00016 0.00012 0.00027 0.03279 D28 -3.11672 0.00001 0.00058 -0.00020 0.00038 -3.11634 D29 -2.97264 0.00001 -0.00084 -0.00035 -0.00119 -2.97382 D30 -0.34447 -0.00001 0.00205 -0.00032 0.00173 -0.34275 D31 0.17700 0.00000 -0.00128 -0.00001 -0.00130 0.17571 D32 2.80516 -0.00002 0.00161 0.00001 0.00162 2.80678 D33 0.01767 0.00000 -0.00019 0.00007 -0.00012 0.01754 D34 3.12771 0.00000 -0.00052 0.00025 -0.00026 3.12745 D35 -3.10897 0.00000 -0.00032 0.00020 -0.00012 -3.10909 D36 0.00107 0.00000 -0.00064 0.00038 -0.00026 0.00081 D37 -0.96772 -0.00001 0.00172 -0.00114 0.00058 -0.96715 D38 1.03438 -0.00001 0.00171 -0.00116 0.00054 1.03493 D39 -3.10375 -0.00001 0.00159 -0.00115 0.00044 -3.10331 D40 2.15892 -0.00001 0.00184 -0.00127 0.00057 2.15949 D41 -2.12216 -0.00001 0.00183 -0.00129 0.00054 -2.12162 D42 0.02290 -0.00001 0.00171 -0.00128 0.00044 0.02333 D43 3.08762 0.00001 -0.00085 0.00082 -0.00003 3.08758 D44 -0.10657 0.00000 -0.00076 0.00027 -0.00049 -0.10706 D45 -0.02460 0.00001 -0.00056 0.00065 0.00009 -0.02450 D46 3.06440 0.00000 -0.00047 0.00011 -0.00036 3.06404 D47 -0.00231 0.00000 0.00023 -0.00006 0.00017 -0.00214 D48 -3.13244 0.00001 0.00067 -0.00017 0.00050 -3.13194 D49 3.13527 -0.00000 0.00040 -0.00030 0.00010 3.13536 D50 0.00514 0.00000 0.00085 -0.00042 0.00043 0.00557 D51 -3.12410 -0.00002 0.00061 -0.00087 -0.00026 -3.12436 D52 0.07008 -0.00001 0.00052 -0.00031 0.00021 0.07029 D53 0.02141 -0.00001 0.00044 -0.00063 -0.00019 0.02123 D54 -3.06759 -0.00001 0.00035 -0.00007 0.00028 -3.06731 D55 3.13804 -0.00001 -0.00197 -0.00015 -0.00211 3.13593 D56 -0.04035 -0.00001 -0.00153 -0.00038 -0.00191 -0.04226 D57 -0.01509 -0.00002 -0.00242 -0.00003 -0.00245 -0.01754 D58 3.08970 -0.00002 -0.00198 -0.00027 -0.00224 3.08746 D59 -2.14297 0.00001 -0.00183 0.00131 -0.00052 -2.14349 D60 2.11377 0.00001 -0.00182 0.00131 -0.00051 2.11325 D61 -0.02580 0.00001 -0.00179 0.00128 -0.00051 -0.02631 D62 1.01082 0.00001 -0.00136 0.00119 -0.00017 1.01065 D63 -1.01563 0.00001 -0.00135 0.00119 -0.00016 -1.01579 D64 3.12799 0.00001 -0.00132 0.00116 -0.00016 3.12783 D65 -2.96681 -0.00000 -0.00032 -0.00006 -0.00038 -2.96719 D66 -0.37154 0.00000 0.00377 -0.00111 0.00266 -0.36888 D67 0.21037 0.00000 -0.00075 0.00017 -0.00057 0.20979 D68 2.80563 0.00001 0.00334 -0.00088 0.00247 2.80810 D69 -0.61836 0.00000 -0.00148 -0.00030 -0.00178 -0.62014 D70 -2.68438 -0.00002 -0.00138 -0.00024 -0.00163 -2.68600 D71 1.54353 -0.00001 -0.00142 -0.00042 -0.00184 1.54169 D72 1.45361 0.00000 -0.00113 -0.00033 -0.00146 1.45215 D73 -0.61240 -0.00002 -0.00103 -0.00028 -0.00131 -0.61371 D74 -2.66768 -0.00001 -0.00107 -0.00045 -0.00152 -2.66920 D75 -2.80954 0.00001 -0.00158 -0.00038 -0.00196 -2.81150 D76 1.40763 -0.00001 -0.00149 -0.00033 -0.00181 1.40582 D77 -0.64765 -0.00000 -0.00152 -0.00050 -0.00202 -0.64967 D78 -1.78707 0.00001 0.00153 0.00014 0.00167 -1.78540 D79 0.36901 -0.00002 0.00141 0.00004 0.00145 0.37046 D80 2.46111 0.00004 0.00172 0.00013 0.00185 2.46296 D81 2.43451 -0.00001 0.00104 0.00018 0.00122 2.43573 D82 -1.69259 -0.00005 0.00092 0.00008 0.00100 -1.69160 D83 0.39950 0.00001 0.00123 0.00016 0.00140 0.40090 D84 0.36235 0.00001 0.00145 0.00023 0.00168 0.36403 D85 2.51844 -0.00002 0.00132 0.00013 0.00145 2.51989 D86 -1.67265 0.00004 0.00164 0.00022 0.00185 -1.67080 D87 -0.82456 -0.00002 0.00007 0.00015 0.00022 -0.82434 D88 1.35964 -0.00002 0.00038 0.00021 0.00059 1.36023 D89 -2.97499 0.00001 0.00003 0.00010 0.00012 -2.97486 D90 0.60690 0.00000 -0.00083 0.00002 -0.00082 0.60608 D91 -1.49177 0.00002 -0.00062 0.00005 -0.00057 -1.49233 D92 2.79080 0.00001 -0.00068 0.00003 -0.00065 2.79016 D93 2.60995 -0.00000 -0.00094 0.00002 -0.00092 2.60904 D94 0.51129 0.00001 -0.00072 0.00005 -0.00067 0.51062 D95 -1.48932 0.00001 -0.00078 0.00003 -0.00075 -1.49007 D96 -1.50657 0.00002 -0.00076 0.00009 -0.00067 -1.50723 D97 2.67796 0.00003 -0.00054 0.00012 -0.00042 2.67754 D98 0.67734 0.00003 -0.00060 0.00010 -0.00050 0.67684 D99 -2.93559 -0.00001 -0.00104 0.00008 -0.00096 -2.93656 D100 -0.80548 0.00001 -0.00139 0.00015 -0.00124 -0.80672 D101 1.29484 -0.00001 -0.00096 0.00010 -0.00086 1.29399 D102 1.34691 0.00001 -0.00087 0.00004 -0.00082 1.34609 D103 -2.80616 0.00003 -0.00122 0.00012 -0.00110 -2.80726 D104 -0.70584 0.00000 -0.00078 0.00007 -0.00071 -0.70655 D105 -0.80014 -0.00004 -0.00156 -0.00022 -0.00178 -0.80192 D106 1.32997 -0.00002 -0.00191 -0.00014 -0.00205 1.32792 D107 -2.85289 -0.00005 -0.00147 -0.00019 -0.00167 -2.85455 D108 2.24589 -0.00003 0.00464 0.00084 0.00548 2.25137 D109 -1.91996 -0.00004 0.00469 0.00086 0.00555 -1.91441 D110 0.10503 -0.00001 0.00498 0.00107 0.00605 0.11108 D111 2.78254 0.00000 0.00054 0.00046 0.00100 2.78354 D112 0.64996 -0.00001 0.00060 0.00028 0.00088 0.65084 D113 -1.44181 -0.00001 0.00046 0.00034 0.00081 -1.44100 D114 -1.44602 0.00001 0.00058 0.00036 0.00094 -1.44507 D115 2.70459 -0.00000 0.00065 0.00018 0.00083 2.70541 D116 0.61282 0.00000 0.00051 0.00025 0.00076 0.61357 D117 0.70480 -0.00001 0.00087 0.00045 0.00132 0.70613 D118 -1.42778 -0.00003 0.00093 0.00027 0.00120 -1.42657 D119 2.76364 -0.00002 0.00080 0.00034 0.00113 2.76477 D120 1.23865 0.00004 0.00268 0.00019 0.00287 1.24152 D121 -0.93572 0.00003 0.00237 0.00034 0.00271 -0.93301 D122 -2.94136 0.00007 0.00253 0.00020 0.00273 -2.93863 D123 1.94687 -0.00002 0.00209 -0.00018 0.00192 1.94879 D124 -0.14856 -0.00000 0.00220 -0.00023 0.00197 -0.14659 D125 -2.27280 -0.00001 0.00216 -0.00015 0.00201 -2.27079 D126 -2.22311 -0.00002 0.00182 -0.00011 0.00170 -2.22141 D127 1.96464 -0.00001 0.00192 -0.00016 0.00176 1.96640 D128 -0.15960 -0.00001 0.00189 -0.00009 0.00180 -0.15780 D129 -0.18435 -0.00000 0.00201 -0.00006 0.00195 -0.18240 D130 -2.27978 0.00001 0.00211 -0.00011 0.00200 -2.27778 D131 1.87917 0.00001 0.00208 -0.00003 0.00205 1.88121 D132 1.50817 0.00002 -0.00044 0.00012 -0.00032 1.50785 D133 -0.68848 -0.00000 -0.00045 0.00003 -0.00043 -0.68891 D134 -2.64306 0.00000 -0.00045 0.00001 -0.00044 -2.64350 D135 0.95415 0.00001 0.00074 -0.00012 0.00062 0.95477 D136 3.06881 -0.00001 0.00086 -0.00018 0.00068 3.06949 D137 -1.07943 0.00004 0.00109 -0.00006 0.00103 -1.07840 D138 -1.19161 0.00001 0.00085 -0.00006 0.00079 -1.19082 D139 0.92305 -0.00000 0.00096 -0.00011 0.00085 0.92390 D140 3.05799 0.00005 0.00120 -0.00000 0.00120 3.05919 D141 3.02379 0.00001 0.00083 -0.00012 0.00071 3.02449 D142 -1.14474 -0.00000 0.00094 -0.00018 0.00077 -1.14397 D143 0.99021 0.00005 0.00118 -0.00006 0.00112 0.99132 D144 -2.06616 -0.00000 -0.00065 -0.00004 -0.00069 -2.06685 D145 -0.02077 -0.00000 -0.00092 -0.00004 -0.00096 -0.02173 D146 2.12586 0.00000 -0.00063 0.00002 -0.00061 2.12525 D147 -2.70773 0.00004 0.00185 -0.00011 0.00174 -2.70599 D148 1.46171 0.00007 0.00143 -0.00010 0.00133 1.46303 D149 -0.65448 -0.00002 0.00200 -0.00021 0.00179 -0.65269 D150 1.45460 0.00001 0.00211 -0.00029 0.00183 1.45643 D151 -0.65915 0.00004 0.00169 -0.00028 0.00142 -0.65773 D152 -2.77534 -0.00005 0.00226 -0.00038 0.00188 -2.77346 D153 -0.57798 0.00004 0.00195 -0.00017 0.00178 -0.57620 D154 -2.69173 0.00007 0.00153 -0.00016 0.00137 -2.69037 D155 1.47527 -0.00002 0.00210 -0.00027 0.00183 1.47710 D156 -1.38936 -0.00002 0.00233 -0.00027 0.00207 -1.38730 D157 0.63983 -0.00000 0.00204 -0.00013 0.00191 0.64174 D158 2.77416 -0.00002 0.00248 -0.00023 0.00225 2.77641 D159 -2.99987 -0.00003 0.00001 -0.00038 -0.00037 -3.00023 D160 0.42383 -0.00001 0.00012 0.00043 0.00055 0.42437 D161 -0.83859 -0.00003 -0.00012 -0.00028 -0.00039 -0.83898 D162 2.58510 -0.00001 -0.00000 0.00052 0.00052 2.58562 D163 1.20079 -0.00001 -0.00007 -0.00041 -0.00047 1.20031 D164 -1.65871 0.00000 0.00005 0.00040 0.00044 -1.65827 D165 1.68687 -0.00002 0.00013 -0.00020 -0.00007 1.68681 D166 -0.37583 -0.00001 0.00026 -0.00011 0.00014 -0.37568 D167 -2.54439 -0.00003 0.00024 -0.00004 0.00020 -2.54419 D168 3.09969 0.00003 -0.00047 0.00029 -0.00017 3.09952 D169 -0.09619 0.00002 -0.00037 -0.00028 -0.00065 -0.09683 D170 -1.08192 0.00001 -0.00066 0.00027 -0.00039 -1.08231 D171 2.00539 0.00000 -0.00056 -0.00030 -0.00086 2.00453 D172 1.01849 0.00002 -0.00059 0.00016 -0.00043 1.01805 D173 -2.17739 0.00001 -0.00049 -0.00041 -0.00091 -2.17830 D174 1.73513 0.00001 -0.00254 0.00005 -0.00249 1.73264 D175 -0.29794 0.00001 -0.00244 0.00013 -0.00231 -0.30025 D176 -2.50289 0.00001 -0.00248 0.00019 -0.00230 -2.50518 D177 2.72615 -0.00005 0.00214 0.00016 0.00230 2.72845 D178 0.67725 -0.00003 0.00222 0.00019 0.00240 0.67965 D179 -1.48059 -0.00012 0.00180 0.00003 0.00183 -1.47877 D180 -2.07452 0.00006 0.00309 -0.00070 0.00239 -2.07213 D181 -0.00711 0.00004 0.00333 -0.00064 0.00268 -0.00443 D182 2.11774 0.00013 0.00277 -0.00056 0.00221 2.11996 D183 2.74388 -0.00002 -0.00069 -0.00028 -0.00097 2.74291 D184 0.50843 0.00001 -0.00036 -0.00022 -0.00058 0.50785 D185 -1.69879 0.00001 -0.00055 -0.00026 -0.00082 -1.69961 D186 -1.53821 -0.00006 -0.00258 -0.00020 -0.00278 -1.54098 D187 0.68865 -0.00006 -0.00279 -0.00021 -0.00300 0.68565 D188 2.89989 -0.00007 -0.00256 -0.00021 -0.00277 2.89712 D189 1.25820 -0.00001 -0.00297 -0.00011 -0.00308 1.25512 D190 -0.99005 -0.00011 -0.00294 -0.00026 -0.00320 -0.99325 D191 -2.84342 0.00009 -0.00285 -0.00011 -0.00295 -2.84638 D192 -0.59195 -0.00003 -0.02226 -0.00586 -0.02813 -0.62008 D193 -2.87031 0.00009 -0.02212 -0.00583 -0.02795 -2.89826 D194 1.55120 -0.00018 -0.02249 -0.00610 -0.02859 1.52261 D195 -3.04310 0.00005 -0.00067 0.00009 -0.00058 -3.04368 D196 -1.17539 0.00007 -0.00059 0.00014 -0.00045 -1.17584 D197 1.03887 0.00005 -0.00068 0.00007 -0.00061 1.03826 D198 1.72276 0.00002 -0.00072 0.00019 -0.00053 1.72222 D199 -0.56527 -0.00002 -0.00062 0.00019 -0.00043 -0.56571 D200 -2.75639 0.00001 -0.00056 0.00016 -0.00040 -2.75679 D201 2.74230 0.00002 -0.00351 0.00049 -0.00302 2.73928 D202 0.47307 0.00012 -0.00420 0.00043 -0.00377 0.46930 D203 -1.74740 -0.00009 -0.00380 0.00056 -0.00324 -1.75063 D204 -2.67214 0.00011 0.00039 0.00022 0.00060 -2.67154 D205 -0.46504 0.00011 0.00040 0.00008 0.00048 -0.46456 D206 1.70466 0.00007 0.00029 0.00016 0.00045 1.70511 D207 -3.02085 0.00003 -0.00273 -0.00050 -0.00323 -3.02408 D208 -0.81364 -0.00006 -0.00180 -0.00029 -0.00209 -0.81573 D209 1.47087 0.00014 -0.00201 -0.00014 -0.00215 1.46871 Item Value Threshold Converged? Maximum Force 0.000321 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.036422 0.010000 NO RMS Displacement 0.003190 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.099009 -4.288726 -4.038716 2 1 0 -1.779448 -0.672462 1.284368 3 1 0 7.462568 0.521235 3.358183 4 1 0 5.252803 0.874938 2.399327 5 1 0 6.100379 -1.570080 -0.901312 6 1 0 9.158808 -0.250336 1.592596 7 1 0 8.553869 -1.658767 2.439717 8 1 0 -5.727166 1.313983 0.957554 9 1 0 2.853464 0.885713 2.556826 10 1 0 -4.025998 -0.330925 1.367768 11 1 0 3.492324 -1.363120 1.996742 12 1 0 -4.899010 1.888394 -1.659681 13 1 0 1.878749 1.174052 -0.324660 14 1 0 -4.384745 -1.408905 -1.475119 15 1 0 4.123274 -0.700308 -0.710846 16 1 0 -4.296860 3.365079 0.219552 17 1 0 -3.176603 2.149582 0.885947 18 1 0 3.270153 3.320225 1.294258 19 1 0 1.526706 3.022224 1.539743 20 1 0 1.887087 -4.375205 -2.055758 21 1 0 1.843566 -3.273566 -0.711292 22 1 0 10.395464 -2.999843 -0.663856 23 1 0 10.254971 -1.926256 0.671016 24 1 0 -7.253710 0.100375 -0.123897 25 1 0 0.408897 0.698506 1.343637 26 1 0 1.309401 -1.554072 0.737186 27 6 0 -1.724319 -3.819822 -3.131280 28 6 0 -1.626648 -1.361450 0.467241 29 6 0 -0.750881 -2.746257 -0.903055 30 6 0 -2.026956 -2.490075 -1.400632 31 6 0 0.068058 -3.594288 -1.684584 32 6 0 7.200026 0.024167 2.428865 33 6 0 5.977390 0.225275 1.923747 34 6 0 6.445755 -1.142206 0.033751 35 6 0 7.703409 -1.404829 0.455025 36 6 0 8.513701 -2.280410 -0.425319 37 6 0 8.241271 -0.845101 1.761934 38 6 0 -5.440610 0.721574 0.076835 39 6 0 2.333191 0.494250 1.669399 40 6 0 -4.656229 -0.549699 0.499373 41 6 0 3.071364 -0.770420 1.173529 42 6 0 -4.400016 1.457264 -0.787215 43 6 0 2.563477 1.451420 0.488958 44 6 0 -3.802056 -0.852460 -0.736119 45 6 0 4.193076 -0.194228 0.257440 46 6 0 -3.626841 2.538976 -0.033059 47 6 0 2.362020 2.912725 0.843695 48 7 0 -2.576673 -2.993324 -2.508150 49 7 0 -0.466394 -4.136978 -2.798984 50 7 0 -0.528494 -2.037052 0.268454 51 7 0 -2.597384 -1.592781 -0.498462 52 7 0 5.549527 -0.357593 0.722115 53 7 0 1.346468 -3.884729 -1.356421 54 7 0 9.799346 -2.537632 0.009358 55 8 0 -7.084476 -3.224990 1.891403 56 8 0 -5.882066 -1.451281 3.223758 57 8 0 -1.178344 1.551076 -2.331246 58 8 0 1.249854 5.621213 -1.580848 59 8 0 8.086685 -2.792077 -1.460295 60 8 0 -7.756759 -0.728358 1.533348 61 8 0 -0.726770 1.707963 0.260834 62 8 0 0.078160 5.021587 0.709812 63 8 0 -3.466467 0.449852 -1.250152 64 8 0 3.915570 1.207318 0.108172 65 8 0 -6.552764 0.424018 -0.727476 66 8 0 0.985098 0.267738 2.006300 67 8 0 2.220794 -1.553150 0.359958 68 8 0 -5.446247 -1.708549 0.787209 69 8 0 -2.600737 3.107832 -0.865478 70 8 0 2.101868 3.698952 -0.353668 71 8 0 -0.210498 3.605737 -1.467247 72 15 0 -6.656723 -1.682907 1.835722 73 15 0 -1.156280 2.400476 -0.984001 74 15 0 0.763022 4.540565 -0.504845 75 1 0 -7.841775 -3.404227 1.308565 76 1 0 -6.485790 -1.194645 3.941552 77 1 0 -1.931128 0.920005 -2.287398 78 1 0 0.621407 6.360263 -1.636732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809292 0.0300012 0.0251369 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.3454445865 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65164930 A.U. after 9 cycles Convg = 0.7943D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000337252 RMS 0.000047167 Step number 105 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 5.38D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.01620 0.00052 0.00177 0.00227 0.00268 Eigenvalues --- 0.00340 0.00386 0.00452 0.00562 0.00674 Eigenvalues --- 0.00791 0.00861 0.00948 0.01104 0.01200 Eigenvalues --- 0.01278 0.01465 0.01576 0.01806 0.01938 Eigenvalues --- 0.01982 0.02073 0.02135 0.02231 0.02243 Eigenvalues --- 0.02299 0.02342 0.02386 0.02422 0.02569 Eigenvalues --- 0.02611 0.02624 0.02673 0.02757 0.02831 Eigenvalues --- 0.02978 0.03133 0.03257 0.03530 0.03679 Eigenvalues --- 0.03753 0.03948 0.04067 0.04096 0.04262 Eigenvalues --- 0.04506 0.04618 0.04854 0.04918 0.05024 Eigenvalues --- 0.05029 0.05141 0.05297 0.05331 0.05463 Eigenvalues --- 0.05672 0.05675 0.05731 0.05820 0.05849 Eigenvalues --- 0.05983 0.06059 0.06186 0.06326 0.06409 Eigenvalues --- 0.06668 0.07063 0.07115 0.07145 0.07643 Eigenvalues --- 0.08121 0.08377 0.08542 0.08750 0.08877 Eigenvalues --- 0.10007 0.10435 0.11063 0.11123 0.11715 Eigenvalues --- 0.11999 0.12106 0.12678 0.13421 0.14164 Eigenvalues --- 0.14337 0.14563 0.14760 0.15102 0.15259 Eigenvalues --- 0.15387 0.15592 0.15714 0.15870 0.15894 Eigenvalues --- 0.15940 0.15976 0.15992 0.16000 0.16006 Eigenvalues --- 0.16068 0.16114 0.16182 0.16513 0.16569 Eigenvalues --- 0.16800 0.17003 0.17262 0.17716 0.18196 Eigenvalues --- 0.18830 0.19146 0.19796 0.19892 0.20503 Eigenvalues --- 0.20670 0.21054 0.21161 0.21552 0.21845 Eigenvalues --- 0.22023 0.22196 0.22527 0.23093 0.23386 Eigenvalues --- 0.23501 0.23673 0.24006 0.24494 0.24828 Eigenvalues --- 0.24881 0.25014 0.25137 0.25220 0.25336 Eigenvalues --- 0.25602 0.25732 0.26287 0.26691 0.26957 Eigenvalues --- 0.27628 0.27828 0.28165 0.29053 0.29534 Eigenvalues --- 0.29882 0.33656 0.33898 0.33981 0.34069 Eigenvalues --- 0.34095 0.34151 0.34243 0.34268 0.34291 Eigenvalues --- 0.34321 0.34323 0.34389 0.34460 0.34498 Eigenvalues --- 0.34570 0.34752 0.36094 0.36581 0.37115 Eigenvalues --- 0.37917 0.38657 0.39386 0.39719 0.39993 Eigenvalues --- 0.40721 0.41537 0.42291 0.43071 0.43694 Eigenvalues --- 0.44026 0.44284 0.44677 0.47592 0.47891 Eigenvalues --- 0.48424 0.48572 0.49168 0.49897 0.50526 Eigenvalues --- 0.50848 0.50954 0.51232 0.51764 0.52548 Eigenvalues --- 0.52752 0.53139 0.53333 0.54117 0.54840 Eigenvalues --- 0.55426 0.55754 0.56211 0.56947 0.57577 Eigenvalues --- 0.59723 0.60689 0.61009 0.61183 0.61871 Eigenvalues --- 0.62331 0.65575 0.69077 0.70690 0.74846 Eigenvalues --- 0.76670 0.76817 0.77323 0.79355 0.85905 Eigenvalues --- 0.92237 0.93927 0.94090 0.95173 0.98582 Eigenvalues --- 0.99176 0.99476 1.00084 1.00703 1.00994 Eigenvalues --- 1.51506 5.13646 19.119231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.016199 Eigenvector: 1 R1 0.00974 R2 0.00011 R3 0.01302 R4 0.01605 R5 0.00240 R6 -0.00139 R7 -0.00271 R8 -0.01224 R9 0.02218 R10 0.00255 R11 -0.00866 R12 0.00601 R13 -0.00176 R14 -0.00046 R15 0.00174 R16 0.00147 R17 -0.00720 R18 0.00263 R19 0.00004 R20 -0.00139 R21 0.01639 R22 0.02158 R23 0.02526 R24 -0.00646 R25 0.02196 R26 0.03554 R27 -0.00071 R28 -0.00954 R29 0.00075 R30 -0.01310 R31 -0.00510 R32 0.02532 R33 0.02240 R34 -0.00629 R35 0.02903 R36 0.00646 R37 -0.04070 R38 -0.01051 R39 -0.00828 R40 0.00787 R41 0.01113 R42 0.00650 R43 -0.00275 R44 -0.00623 R45 0.02925 R46 -0.00594 R47 -0.02591 R48 0.01265 R49 0.01544 R50 0.03042 R51 -0.00403 R52 0.06907 R53 -0.01406 R54 0.01175 R55 -0.00345 R56 -0.04020 R57 0.00963 R58 0.00705 R59 0.04059 R60 0.02227 R61 0.00150 R62 0.01154 R63 -0.00819 R64 0.00200 R65 0.06938 R66 -0.02319 R67 0.02626 R68 0.01033 R69 0.02553 R70 0.01819 R71 -0.00673 R72 -0.01069 R73 0.02419 R74 0.01598 R75 0.00435 R76 -0.00171 R77 0.00359 R78 -0.07237 R79 -0.01181 R80 0.01744 R81 -0.11428 R82 -0.05900 A1 0.00122 A2 0.00125 A3 -0.00175 A4 0.00970 A5 -0.01502 A6 0.00638 A7 -0.01260 A8 -0.01257 A9 0.02748 A10 0.01258 A11 0.00747 A12 -0.02010 A13 -0.00302 A14 0.02770 A15 -0.02481 A16 -0.00428 A17 -0.00285 A18 0.00723 A19 -0.00829 A20 -0.00581 A21 0.01456 A22 -0.02039 A23 0.02114 A24 -0.00068 A25 0.00206 A26 0.01247 A27 -0.01442 A28 -0.01832 A29 0.01200 A30 0.00661 A31 -0.00469 A32 0.00806 A33 0.00648 A34 -0.00097 A35 0.00435 A36 -0.01253 A37 0.00752 A38 0.01195 A39 -0.00588 A40 0.00603 A41 -0.02403 A42 0.00576 A43 -0.01640 A44 -0.02171 A45 0.04737 A46 0.01049 A47 0.00397 A48 -0.02872 A49 -0.01422 A50 -0.02082 A51 -0.00701 A52 0.01788 A53 0.03028 A54 -0.00698 A55 -0.00184 A56 0.00976 A57 0.00138 A58 0.02548 A59 -0.02934 A60 -0.00427 A61 -0.00425 A62 -0.02668 A63 0.01590 A64 -0.00183 A65 -0.00476 A66 0.02383 A67 0.01656 A68 0.01715 A69 0.00228 A70 0.01610 A71 -0.01052 A72 -0.04220 A73 0.01960 A74 -0.00678 A75 -0.02682 A76 -0.06660 A77 -0.00347 A78 0.08562 A79 0.02488 A80 0.01881 A81 -0.01417 A82 -0.00186 A83 -0.02538 A84 -0.00326 A85 0.00668 A86 -0.01936 A87 -0.05889 A88 0.00810 A89 0.00608 A90 0.05338 A91 -0.00600 A92 -0.02756 A93 0.06075 A94 0.08210 A95 -0.02013 A96 -0.09044 A97 0.00082 A98 0.00548 A99 0.00468 A100 -0.00675 A101 0.01795 A102 -0.01057 A103 -0.02052 A104 -0.03850 A105 0.06130 A106 0.01732 A107 -0.00420 A108 0.03461 A109 0.01726 A110 0.01866 A111 0.00530 A112 -0.01331 A113 0.00120 A114 0.02569 A115 0.02234 A116 0.00001 A117 0.03428 A118 -0.01415 A119 0.04216 A120 -0.07597 A121 0.02751 A122 0.07191 A123 -0.03470 A124 -0.09591 A125 -0.02545 A126 -0.00731 A127 0.02687 A128 0.02774 A129 -0.01947 A130 -0.00527 A131 0.02816 A132 -0.05947 A133 0.02959 A134 0.03547 A135 -0.08794 A136 0.05561 A137 0.00829 A138 0.04497 A139 0.05363 A140 -0.00288 A141 0.02911 A142 -0.13878 D1 -0.02553 D2 0.03576 D3 0.02926 D4 -0.03184 D5 -0.01725 D6 0.04690 D7 0.03837 D8 0.03791 D9 -0.02451 D10 -0.02497 D11 -0.01371 D12 -0.00429 D13 0.02830 D14 0.03772 D15 0.01927 D16 0.03876 D17 -0.03246 D18 -0.01297 D19 -0.05199 D20 -0.00249 D21 -0.01165 D22 -0.02301 D23 -0.00908 D24 -0.00363 D25 0.00025 D26 0.00570 D27 0.00067 D28 -0.01786 D29 -0.07311 D30 0.02771 D31 -0.05347 D32 0.04735 D33 -0.00130 D34 0.01713 D35 -0.00946 D36 0.00897 D37 -0.02232 D38 -0.02391 D39 -0.02760 D40 -0.01417 D41 -0.01576 D42 -0.01945 D43 0.02082 D44 0.07143 D45 0.00374 D46 0.05435 D47 -0.01893 D48 -0.02921 D49 0.00027 D50 -0.01001 D51 0.01547 D52 -0.03196 D53 -0.00320 D54 -0.05062 D55 -0.02059 D56 -0.01136 D57 -0.01004 D58 -0.00081 D59 0.01371 D60 0.01284 D61 0.01974 D62 0.00264 D63 0.00178 D64 0.00867 D65 -0.03609 D66 0.04850 D67 -0.04516 D68 0.03943 D69 -0.02106 D70 -0.00004 D71 -0.01915 D72 -0.00059 D73 0.02042 D74 0.00132 D75 -0.00082 D76 0.02020 D77 0.00109 D78 0.00275 D79 -0.03650 D80 -0.01119 D81 -0.01471 D82 -0.05396 D83 -0.02865 D84 0.00716 D85 -0.03210 D86 -0.00679 D87 0.04406 D88 0.03086 D89 0.02890 D90 -0.00108 D91 -0.02760 D92 -0.02328 D93 -0.02663 D94 -0.05316 D95 -0.04883 D96 -0.05248 D97 -0.07901 D98 -0.07468 D99 0.03946 D100 0.08419 D101 0.03465 D102 0.06104 D103 0.10577 D104 0.05623 D105 0.06444 D106 0.10917 D107 0.05963 D108 0.18662 D109 0.20231 D110 0.19841 D111 0.02932 D112 0.07217 D113 0.00540 D114 0.01303 D115 0.05589 D116 -0.01088 D117 0.05439 D118 0.09725 D119 0.03048 D120 0.01632 D121 0.01857 D122 -0.01684 D123 0.05368 D124 0.01167 D125 0.03657 D126 0.07173 D127 0.02972 D128 0.05462 D129 0.04877 D130 0.00676 D131 0.03166 D132 -0.06689 D133 -0.04347 D134 -0.05677 D135 -0.08600 D136 -0.08544 D137 -0.03390 D138 -0.05874 D139 -0.05818 D140 -0.00665 D141 -0.06795 D142 -0.06739 D143 -0.01585 D144 0.02069 D145 0.02121 D146 0.02982 D147 -0.08581 D148 -0.11390 D149 -0.08337 D150 -0.13062 D151 -0.15871 D152 -0.12819 D153 -0.09909 D154 -0.12718 D155 -0.09665 D156 -0.02076 D157 -0.00613 D158 -0.01570 D159 0.07797 D160 0.07586 D161 0.05173 D162 0.04962 D163 0.06655 D164 0.06444 D165 0.00657 D166 -0.00164 D167 0.03358 D168 -0.07920 D169 -0.02958 D170 -0.03409 D171 0.01554 D172 -0.07123 D173 -0.02160 D174 -0.02270 D175 -0.03065 D176 -0.01001 D177 0.03763 D178 0.05879 D179 0.00818 D180 0.04845 D181 0.06489 D182 0.09559 D183 -0.00973 D184 -0.02063 D185 -0.02951 D186 0.09159 D187 0.08054 D188 0.07622 D189 0.00237 D190 -0.01517 D191 -0.07048 D192 0.02270 D193 -0.01748 D194 0.10434 D195 -0.13774 D196 -0.16274 D197 -0.14550 D198 -0.00742 D199 -0.02268 D200 0.02662 D201 -0.13952 D202 -0.18759 D203 -0.10107 D204 -0.16447 D205 -0.15674 D206 -0.12404 D207 0.11073 D208 0.17108 D209 0.07920 Cosine: 0.160 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.87019 -0.59753 -1.43690 1.80132 0.39233 DIIS coeff's: -2.17825 0.82981 1.18851 -1.15049 0.17084 DIIS coeff's: 0.19234 -0.04110 -0.08806 0.09777 -0.04401 DIIS coeff's: -0.01051 0.00376 Cosine: 0.904 > 0.500 Length: 1.663 GDIIS step was calculated using 17 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00300270 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 -0.00001 0.00001 -0.00000 2.05599 R2 2.04033 -0.00001 -0.00004 0.00002 -0.00003 2.04031 R3 2.05245 -0.00001 -0.00004 0.00001 -0.00002 2.05243 R4 2.04690 -0.00001 -0.00004 0.00003 -0.00001 2.04689 R5 2.04990 0.00000 0.00001 -0.00001 0.00000 2.04990 R6 2.09094 0.00001 0.00003 0.00001 0.00005 2.09099 R7 2.08655 -0.00000 -0.00003 -0.00000 -0.00003 2.08652 R8 2.07761 0.00001 0.00000 0.00001 0.00002 2.07762 R9 2.07995 0.00000 -0.00003 0.00000 -0.00003 2.07992 R10 2.06937 -0.00000 0.00000 -0.00002 -0.00002 2.06935 R11 2.07541 -0.00001 -0.00003 0.00001 -0.00002 2.07539 R12 2.06669 -0.00000 -0.00002 0.00001 -0.00001 2.06669 R13 2.07677 0.00000 -0.00001 0.00002 0.00001 2.07678 R14 2.06601 -0.00000 -0.00003 -0.00001 -0.00003 2.06598 R15 2.06886 0.00000 0.00004 -0.00001 0.00003 2.06888 R16 2.06593 -0.00001 -0.00001 0.00000 -0.00000 2.06593 R17 2.06915 0.00000 0.00002 -0.00003 -0.00001 2.06915 R18 2.06471 0.00000 -0.00003 0.00002 -0.00001 2.06470 R19 2.06510 0.00000 -0.00002 0.00002 0.00000 2.06511 R20 1.91031 0.00001 -0.00002 0.00002 -0.00001 1.91031 R21 1.92420 0.00003 0.00002 0.00002 0.00004 1.92424 R22 1.91060 0.00000 -0.00004 -0.00000 -0.00004 1.91056 R23 1.90775 0.00001 0.00001 -0.00003 -0.00002 1.90773 R24 1.85191 0.00000 0.00005 -0.00000 0.00005 1.85196 R25 1.84835 -0.00001 -0.00004 0.00002 -0.00002 1.84833 R26 1.86398 0.00005 0.00008 -0.00000 0.00008 1.86406 R27 2.53385 0.00000 0.00002 -0.00001 0.00001 2.53386 R28 2.53067 -0.00001 -0.00003 -0.00001 -0.00004 2.53063 R29 2.46528 -0.00001 -0.00000 0.00002 0.00002 2.46530 R30 2.62422 -0.00003 -0.00002 -0.00001 -0.00003 2.62419 R31 2.63316 -0.00002 -0.00003 0.00001 -0.00003 2.63313 R32 2.67288 0.00001 0.00004 0.00003 0.00007 2.67295 R33 2.62179 -0.00000 -0.00001 0.00003 0.00003 2.62182 R34 2.52266 0.00000 0.00001 -0.00000 0.00000 2.52266 R35 2.63509 0.00001 0.00005 0.00002 0.00006 2.63516 R36 2.55081 0.00001 0.00005 0.00000 0.00005 2.55086 R37 2.55384 -0.00002 -0.00018 0.00004 -0.00014 2.55370 R38 2.52858 -0.00000 -0.00003 0.00002 -0.00001 2.52857 R39 2.85631 0.00000 0.00001 0.00000 0.00001 2.85632 R40 2.65015 -0.00001 0.00001 -0.00003 -0.00002 2.65013 R41 2.55507 -0.00001 0.00004 -0.00006 -0.00001 2.55506 R42 2.59979 -0.00000 -0.00004 0.00002 -0.00002 2.59977 R43 2.80178 0.00004 -0.00007 0.00007 -0.00001 2.80178 R44 2.87251 -0.00000 0.00003 -0.00004 -0.00001 2.87250 R45 2.61028 -0.00006 -0.00019 -0.00007 -0.00027 2.61001 R46 2.32622 0.00000 0.00005 -0.00001 0.00004 2.32626 R47 2.93360 -0.00001 -0.00028 0.00010 -0.00017 2.93343 R48 2.90960 -0.00001 -0.00004 -0.00008 -0.00013 2.90947 R49 2.65393 -0.00003 0.00006 -0.00004 0.00002 2.65395 R50 2.92155 -0.00000 -0.00009 0.00002 -0.00007 2.92148 R51 2.90468 0.00000 0.00001 0.00000 0.00001 2.90469 R52 2.66053 -0.00000 -0.00000 0.00003 0.00002 2.66056 R53 2.89549 -0.00002 -0.00007 -0.00002 -0.00009 2.89540 R54 2.70562 0.00000 0.00016 0.00001 0.00017 2.70579 R55 2.94546 0.00001 0.00035 -0.00012 0.00023 2.94569 R56 2.67116 0.00002 0.00007 -0.00003 0.00004 2.67120 R57 2.88866 0.00006 0.00002 0.00001 0.00003 2.88869 R58 2.73893 0.00002 0.00011 0.00002 0.00013 2.73906 R59 2.86705 0.00000 -0.00000 -0.00000 -0.00000 2.86705 R60 2.69426 0.00001 0.00009 -0.00001 0.00008 2.69434 R61 2.70949 -0.00003 -0.00006 0.00003 -0.00003 2.70946 R62 2.72072 0.00007 0.00010 0.00009 0.00019 2.72092 R63 2.72709 -0.00001 -0.00009 -0.00004 -0.00012 2.72696 R64 2.71465 -0.00003 -0.00027 0.00012 -0.00015 2.71450 R65 2.71845 0.00006 0.00013 -0.00000 0.00013 2.71858 R66 2.75116 -0.00006 -0.00009 -0.00008 -0.00017 2.75099 R67 3.02598 -0.00001 -0.00008 0.00001 -0.00007 3.02591 R68 1.83734 -0.00000 -0.00001 0.00001 -0.00000 1.83734 R69 3.03558 0.00002 0.00007 0.00004 0.00011 3.03569 R70 1.83758 -0.00001 -0.00004 0.00001 -0.00002 1.83756 R71 3.00997 0.00006 0.00008 0.00004 0.00012 3.01009 R72 1.85815 -0.00004 0.00003 -0.00006 -0.00004 1.85811 R73 3.02509 0.00004 -0.00002 0.00002 0.00001 3.02510 R74 1.83631 0.00001 -0.00004 0.00004 -0.00000 1.83631 R75 2.81098 0.00002 0.00004 0.00001 0.00005 2.81102 R76 2.81161 0.00001 0.00004 -0.00003 0.00001 2.81162 R77 2.78746 0.00001 -0.00004 -0.00001 -0.00005 2.78742 R78 3.02668 -0.00001 -0.00022 0.00003 -0.00019 3.02649 R79 3.04759 0.00001 0.00007 0.00002 0.00009 3.04769 R80 3.00203 -0.00001 -0.00021 -0.00003 -0.00024 3.00179 R81 3.03575 0.00019 -0.00011 0.00013 0.00002 3.03577 R82 3.13254 0.00008 0.00044 0.00004 0.00048 3.13302 A1 2.02010 -0.00000 -0.00000 -0.00001 -0.00001 2.02009 A2 2.01350 0.00000 -0.00000 0.00001 0.00000 2.01350 A3 2.24949 0.00000 0.00000 0.00001 0.00001 2.24950 A4 2.17113 0.00001 -0.00002 0.00003 0.00001 2.17114 A5 2.13373 0.00002 0.00004 0.00000 0.00004 2.13377 A6 1.97817 -0.00003 -0.00001 -0.00003 -0.00004 1.97813 A7 2.02991 0.00001 0.00002 -0.00001 0.00001 2.02993 A8 1.93301 -0.00002 -0.00001 -0.00005 -0.00006 1.93295 A9 2.31888 0.00001 -0.00000 0.00005 0.00005 2.31893 A10 2.21940 -0.00000 0.00001 0.00001 0.00002 2.21942 A11 1.83579 -0.00000 0.00000 0.00003 0.00003 1.83582 A12 2.22798 0.00000 -0.00002 -0.00004 -0.00005 2.22793 A13 2.05779 -0.00001 -0.00004 -0.00001 -0.00006 2.05774 A14 2.14407 0.00000 0.00005 0.00006 0.00011 2.14418 A15 2.08130 0.00000 -0.00000 -0.00005 -0.00005 2.08125 A16 2.06586 0.00000 0.00003 0.00001 0.00004 2.06590 A17 2.06488 0.00000 -0.00003 -0.00001 -0.00004 2.06484 A18 2.15235 -0.00000 -0.00000 0.00000 -0.00000 2.15235 A19 2.13606 -0.00000 0.00003 -0.00004 -0.00001 2.13605 A20 2.00578 0.00000 -0.00003 0.00004 0.00001 2.00579 A21 2.14095 -0.00000 0.00000 0.00001 0.00001 2.14096 A22 2.08072 0.00001 0.00000 0.00000 0.00001 2.08073 A23 2.03627 -0.00001 -0.00003 0.00000 -0.00002 2.03625 A24 2.16618 0.00000 0.00002 -0.00001 0.00001 2.16620 A25 2.02423 0.00000 0.00003 -0.00001 0.00002 2.02425 A26 2.12408 -0.00000 -0.00004 0.00005 0.00000 2.12408 A27 2.13481 -0.00000 0.00001 -0.00003 -0.00002 2.13479 A28 2.01728 -0.00001 -0.00001 -0.00003 -0.00004 2.01724 A29 2.15929 -0.00001 0.00000 -0.00001 -0.00001 2.15928 A30 2.10603 0.00002 0.00002 0.00005 0.00006 2.10610 A31 1.82894 0.00000 0.00001 -0.00001 0.00000 1.82895 A32 1.90672 0.00000 -0.00006 0.00008 0.00002 1.90675 A33 1.93882 -0.00000 0.00006 -0.00003 0.00003 1.93885 A34 1.92621 -0.00000 0.00003 -0.00006 -0.00003 1.92619 A35 1.93541 -0.00000 -0.00009 0.00004 -0.00006 1.93536 A36 1.92557 0.00000 0.00004 -0.00002 0.00003 1.92559 A37 1.93362 0.00001 0.00021 0.00005 0.00026 1.93388 A38 1.94791 -0.00003 0.00012 -0.00002 0.00009 1.94800 A39 1.94609 0.00001 -0.00001 0.00012 0.00011 1.94620 A40 1.77476 0.00005 -0.00012 -0.00005 -0.00017 1.77458 A41 1.96330 -0.00004 -0.00009 -0.00010 -0.00019 1.96311 A42 1.89130 0.00000 -0.00012 -0.00001 -0.00013 1.89117 A43 1.90059 -0.00002 -0.00001 -0.00008 -0.00009 1.90049 A44 1.90381 0.00001 -0.00016 0.00006 -0.00010 1.90371 A45 1.89326 -0.00002 -0.00036 -0.00004 -0.00039 1.89286 A46 1.76353 0.00000 0.00010 0.00002 0.00012 1.76365 A47 1.98486 0.00003 0.00058 -0.00005 0.00053 1.98539 A48 2.01243 -0.00001 -0.00013 0.00009 -0.00005 2.01238 A49 1.92094 0.00002 0.00013 -0.00003 0.00010 1.92104 A50 1.93700 0.00002 0.00006 0.00003 0.00009 1.93709 A51 1.89636 -0.00000 -0.00020 0.00002 -0.00019 1.89617 A52 1.79673 -0.00003 -0.00032 -0.00008 -0.00040 1.79633 A53 2.02499 -0.00002 0.00025 -0.00006 0.00020 2.02519 A54 1.88575 0.00001 0.00007 0.00012 0.00020 1.88595 A55 1.96498 0.00000 0.00012 -0.00003 0.00010 1.96508 A56 1.94357 -0.00000 -0.00011 0.00003 -0.00008 1.94350 A57 1.94252 -0.00001 -0.00015 0.00003 -0.00013 1.94240 A58 1.80259 -0.00001 -0.00008 0.00002 -0.00006 1.80254 A59 1.92865 0.00002 0.00020 -0.00008 0.00012 1.92877 A60 1.87493 -0.00001 0.00002 0.00003 0.00005 1.87498 A61 1.90465 0.00002 0.00001 0.00010 0.00011 1.90475 A62 1.92346 -0.00004 -0.00015 -0.00014 -0.00029 1.92317 A63 1.88923 -0.00002 -0.00016 0.00008 -0.00008 1.88915 A64 1.98570 -0.00003 0.00026 -0.00007 0.00019 1.98589 A65 1.85714 -0.00002 -0.00019 -0.00000 -0.00020 1.85694 A66 1.90038 0.00009 0.00022 0.00005 0.00027 1.90065 A67 1.89447 0.00001 0.00019 0.00000 0.00019 1.89465 A68 1.91077 0.00001 -0.00017 0.00007 -0.00010 1.91067 A69 1.92829 0.00000 -0.00007 -0.00003 -0.00010 1.92820 A70 1.98267 0.00001 0.00009 -0.00004 0.00004 1.98271 A71 1.81375 -0.00000 -0.00012 0.00003 -0.00009 1.81366 A72 1.93187 -0.00003 0.00009 -0.00004 0.00005 1.93192 A73 1.92676 0.00000 -0.00000 -0.00005 -0.00005 1.92670 A74 1.87239 -0.00001 0.00009 -0.00007 0.00002 1.87241 A75 1.92120 -0.00001 -0.00016 -0.00004 -0.00020 1.92101 A76 2.02279 0.00000 0.00006 0.00006 0.00012 2.02291 A77 1.81223 0.00001 -0.00010 0.00004 -0.00007 1.81216 A78 1.90751 0.00001 0.00010 0.00006 0.00016 1.90767 A79 1.87869 -0.00000 -0.00022 0.00008 -0.00014 1.87856 A80 1.86752 -0.00000 -0.00001 0.00004 0.00003 1.86755 A81 1.92494 -0.00000 0.00014 -0.00014 0.00000 1.92494 A82 2.03236 -0.00001 0.00001 -0.00006 -0.00005 2.03230 A83 1.85742 0.00001 0.00003 0.00003 0.00006 1.85748 A84 1.90232 0.00001 0.00006 0.00004 0.00010 1.90242 A85 1.90371 0.00000 -0.00003 0.00003 -0.00001 1.90371 A86 1.91637 -0.00010 -0.00014 0.00000 -0.00014 1.91623 A87 1.84632 -0.00003 -0.00018 0.00003 -0.00015 1.84617 A88 1.95025 0.00006 0.00032 -0.00002 0.00030 1.95055 A89 1.91028 -0.00002 0.00004 -0.00004 -0.00000 1.91027 A90 1.93385 0.00008 -0.00003 0.00000 -0.00003 1.93382 A91 1.91272 0.00001 0.00014 -0.00005 0.00009 1.91281 A92 1.92334 -0.00008 -0.00001 -0.00002 -0.00003 1.92330 A93 1.86112 -0.00005 -0.00000 -0.00004 -0.00004 1.86108 A94 1.92509 0.00001 -0.00005 -0.00002 -0.00006 1.92503 A95 1.91043 0.00000 0.00005 0.00009 0.00013 1.91057 A96 1.93006 0.00010 -0.00013 0.00004 -0.00009 1.92997 A97 1.93495 -0.00000 -0.00001 -0.00000 -0.00001 1.93494 A98 2.07323 -0.00000 0.00002 0.00001 0.00003 2.07326 A99 1.83223 0.00003 0.00002 0.00004 0.00006 1.83229 A100 1.84539 0.00002 -0.00000 0.00001 0.00000 1.84539 A101 2.23519 0.00003 -0.00014 0.00009 -0.00005 2.23513 A102 2.17574 -0.00005 -0.00011 -0.00013 -0.00024 2.17550 A103 2.05670 0.00000 0.00003 -0.00001 0.00002 2.05672 A104 2.11253 0.00003 -0.00008 0.00006 -0.00002 2.11251 A105 2.11271 -0.00003 0.00006 -0.00001 0.00005 2.11276 A106 2.05832 -0.00000 0.00015 -0.00002 0.00013 2.05846 A107 2.02883 -0.00001 0.00017 -0.00008 0.00010 2.02892 A108 2.07907 -0.00001 0.00027 -0.00002 0.00026 2.07932 A109 2.03439 -0.00001 0.00027 0.00022 0.00050 2.03489 A110 2.00906 0.00001 0.00039 0.00019 0.00059 2.00965 A111 2.11010 -0.00000 0.00028 0.00023 0.00052 2.11063 A112 1.94417 -0.00000 0.00003 -0.00005 -0.00002 1.94415 A113 1.95680 -0.00001 -0.00014 -0.00005 -0.00019 1.95661 A114 1.89140 0.00000 -0.00003 0.00003 -0.00000 1.89140 A115 1.93413 -0.00000 0.00055 0.00012 0.00067 1.93480 A116 1.94394 -0.00002 -0.00018 -0.00004 -0.00022 1.94372 A117 1.89915 0.00000 -0.00014 -0.00003 -0.00017 1.89898 A118 1.85840 0.00000 -0.00002 0.00013 0.00011 1.85851 A119 1.90826 -0.00001 -0.00015 0.00012 -0.00003 1.90823 A120 1.91388 0.00005 0.00032 0.00004 0.00036 1.91425 A121 2.13610 -0.00000 0.00023 -0.00005 0.00017 2.13627 A122 2.10361 0.00034 0.00000 0.00006 0.00006 2.10367 A123 2.11177 0.00026 0.00048 -0.00003 0.00045 2.11222 A124 2.20709 0.00028 -0.00024 0.00015 -0.00010 2.20699 A125 1.81073 0.00001 0.00008 0.00001 0.00009 1.81082 A126 2.01253 0.00001 -0.00005 0.00005 0.00000 2.01253 A127 1.78159 -0.00001 -0.00008 0.00005 -0.00003 1.78155 A128 2.02611 -0.00002 -0.00024 -0.00005 -0.00028 2.02583 A129 1.77574 0.00001 0.00012 -0.00000 0.00012 1.77586 A130 2.02206 0.00000 0.00019 -0.00005 0.00014 2.02220 A131 2.05271 -0.00003 -0.00029 0.00006 -0.00023 2.05248 A132 1.85840 0.00005 0.00016 -0.00010 0.00005 1.85845 A133 1.72522 0.00003 0.00025 -0.00005 0.00020 1.72542 A134 1.98365 0.00007 0.00013 0.00007 0.00020 1.98384 A135 2.01633 0.00011 0.00018 0.00002 0.00021 2.01653 A136 1.79297 -0.00026 -0.00044 -0.00003 -0.00047 1.79250 A137 2.06526 0.00002 0.00054 0.00017 0.00071 2.06597 A138 1.73686 -0.00013 -0.00056 0.00006 -0.00050 1.73635 A139 1.74067 -0.00014 -0.00022 -0.00020 -0.00042 1.74025 A140 2.07796 -0.00001 -0.00011 -0.00009 -0.00020 2.07775 A141 1.97068 -0.00004 -0.00036 -0.00004 -0.00040 1.97028 A142 1.82496 0.00031 0.00073 0.00010 0.00083 1.82579 D1 3.12499 0.00001 -0.00003 0.00009 0.00006 3.12505 D2 -0.03180 -0.00001 -0.00008 0.00017 0.00009 -0.03171 D3 -3.14110 -0.00001 0.00001 -0.00005 -0.00005 -3.14115 D4 0.01564 0.00001 0.00005 -0.00013 -0.00008 0.01556 D5 -3.10417 -0.00000 -0.00012 -0.00033 -0.00045 -3.10462 D6 0.01888 -0.00001 0.00005 -0.00003 0.00003 0.01891 D7 3.10466 -0.00000 0.00005 0.00031 0.00036 3.10502 D8 0.20402 0.00001 0.00120 0.00047 0.00167 0.20569 D9 -0.01884 0.00000 -0.00012 0.00002 -0.00010 -0.01894 D10 -2.91948 0.00001 0.00103 0.00017 0.00120 -2.91827 D11 0.04408 0.00001 -0.00014 0.00007 -0.00006 0.04402 D12 -3.09170 0.00000 -0.00018 -0.00000 -0.00018 -3.09188 D13 3.13650 -0.00001 -0.00007 0.00006 -0.00001 3.13649 D14 0.00072 -0.00001 -0.00011 -0.00001 -0.00012 0.00060 D15 -0.05826 -0.00001 0.00009 -0.00001 0.00008 -0.05818 D16 3.09116 -0.00001 -0.00009 0.00010 0.00000 3.09117 D17 -3.13711 0.00001 0.00001 0.00001 0.00001 -3.13709 D18 0.01232 0.00000 -0.00018 0.00012 -0.00006 0.01226 D19 -0.01181 0.00001 0.00004 0.00003 0.00006 -0.01174 D20 3.06964 -0.00000 0.00012 0.00001 0.00013 3.06976 D21 -0.00064 0.00000 0.00012 -0.00014 -0.00002 -0.00066 D22 3.13387 0.00001 0.00017 -0.00005 0.00012 3.13399 D23 0.01002 0.00000 0.00013 -0.00000 0.00013 0.01015 D24 2.92117 0.00001 -0.00098 -0.00011 -0.00109 2.92008 D25 -3.12572 -0.00000 0.00009 -0.00008 0.00001 -3.12571 D26 -0.21457 0.00000 -0.00102 -0.00018 -0.00120 -0.21577 D27 0.03279 -0.00000 -0.00006 0.00004 -0.00002 0.03277 D28 -3.11634 0.00001 0.00012 -0.00007 0.00005 -3.11629 D29 -2.97382 0.00002 -0.00039 -0.00009 -0.00048 -2.97430 D30 -0.34275 -0.00002 0.00088 -0.00033 0.00054 -0.34220 D31 0.17571 0.00001 -0.00058 0.00002 -0.00056 0.17515 D32 2.80678 -0.00003 0.00069 -0.00022 0.00046 2.80725 D33 0.01754 0.00000 0.00013 0.00001 0.00013 0.01768 D34 3.12745 0.00000 0.00037 0.00028 0.00065 3.12810 D35 -3.10909 0.00001 0.00021 -0.00004 0.00017 -3.10891 D36 0.00081 0.00000 0.00045 0.00024 0.00069 0.00150 D37 -0.96715 -0.00001 -0.00118 -0.00074 -0.00192 -0.96907 D38 1.03493 -0.00001 -0.00119 -0.00074 -0.00192 1.03300 D39 -3.10331 -0.00001 -0.00125 -0.00074 -0.00200 -3.10530 D40 2.15949 -0.00001 -0.00126 -0.00070 -0.00196 2.15753 D41 -2.12162 -0.00001 -0.00127 -0.00070 -0.00196 -2.12358 D42 0.02333 -0.00001 -0.00133 -0.00070 -0.00203 0.02130 D43 3.08758 0.00001 0.00093 0.00045 0.00138 3.08896 D44 -0.10706 0.00000 0.00107 0.00130 0.00237 -0.10469 D45 -0.02450 0.00001 0.00071 0.00019 0.00090 -0.02360 D46 3.06404 0.00000 0.00085 0.00104 0.00189 3.06593 D47 -0.00214 0.00000 0.00004 -0.00015 -0.00010 -0.00225 D48 -3.13194 0.00000 0.00008 -0.00037 -0.00029 -3.13223 D49 3.13536 -0.00000 -0.00026 -0.00027 -0.00053 3.13483 D50 0.00557 -0.00000 -0.00022 -0.00050 -0.00072 0.00485 D51 -3.12436 -0.00001 -0.00111 -0.00018 -0.00129 -3.12565 D52 0.07029 -0.00001 -0.00125 -0.00103 -0.00228 0.06801 D53 0.02123 -0.00001 -0.00082 -0.00006 -0.00087 0.02035 D54 -3.06731 -0.00001 -0.00095 -0.00091 -0.00186 -3.06917 D55 3.13593 0.00000 -0.00183 0.00000 -0.00182 3.13411 D56 -0.04226 0.00001 -0.00158 0.00022 -0.00136 -0.04362 D57 -0.01754 -0.00000 -0.00186 0.00023 -0.00163 -0.01918 D58 3.08746 0.00000 -0.00162 0.00045 -0.00117 3.08629 D59 -2.14349 0.00001 0.00121 0.00075 0.00196 -2.14153 D60 2.11325 0.00001 0.00122 0.00076 0.00198 2.11523 D61 -0.02631 0.00001 0.00122 0.00082 0.00203 -0.02428 D62 1.01065 0.00001 0.00125 0.00051 0.00176 1.01241 D63 -1.01579 0.00001 0.00126 0.00052 0.00178 -1.01401 D64 3.12783 0.00001 0.00125 0.00058 0.00183 3.12966 D65 -2.96719 -0.00000 -0.00057 -0.00051 -0.00107 -2.96826 D66 -0.36888 -0.00001 0.00141 0.00078 0.00219 -0.36669 D67 0.20979 -0.00000 -0.00080 -0.00072 -0.00152 0.20827 D68 2.80810 -0.00001 0.00118 0.00057 0.00174 2.80984 D69 -0.62014 0.00000 -0.00148 -0.00027 -0.00175 -0.62190 D70 -2.68600 -0.00002 -0.00144 -0.00025 -0.00169 -2.68769 D71 1.54169 -0.00000 -0.00145 -0.00032 -0.00177 1.53992 D72 1.45215 -0.00000 -0.00132 -0.00031 -0.00162 1.45053 D73 -0.61371 -0.00002 -0.00128 -0.00029 -0.00156 -0.61527 D74 -2.66920 -0.00000 -0.00129 -0.00035 -0.00164 -2.67084 D75 -2.81150 0.00001 -0.00157 -0.00039 -0.00195 -2.81346 D76 1.40582 -0.00001 -0.00153 -0.00037 -0.00189 1.40393 D77 -0.64967 0.00001 -0.00154 -0.00043 -0.00197 -0.65164 D78 -1.78540 0.00001 0.00107 0.00063 0.00170 -1.78369 D79 0.37046 -0.00005 0.00107 0.00047 0.00154 0.37200 D80 2.46296 0.00004 0.00137 0.00049 0.00185 2.46481 D81 2.43573 -0.00002 0.00084 0.00062 0.00146 2.43719 D82 -1.69160 -0.00007 0.00084 0.00046 0.00129 -1.69030 D83 0.40090 0.00001 0.00113 0.00047 0.00160 0.40251 D84 0.36403 0.00001 0.00105 0.00076 0.00182 0.36585 D85 2.51989 -0.00005 0.00105 0.00060 0.00165 2.52154 D86 -1.67080 0.00003 0.00134 0.00062 0.00196 -1.66884 D87 -0.82434 -0.00002 -0.00011 -0.00023 -0.00034 -0.82468 D88 1.36023 -0.00003 0.00009 -0.00016 -0.00006 1.36017 D89 -2.97486 0.00001 -0.00017 -0.00028 -0.00044 -2.97531 D90 0.60608 0.00000 -0.00046 -0.00007 -0.00053 0.60555 D91 -1.49233 0.00001 -0.00035 -0.00011 -0.00046 -1.49279 D92 2.79016 0.00002 -0.00042 -0.00011 -0.00054 2.78962 D93 2.60904 0.00001 -0.00060 -0.00003 -0.00063 2.60841 D94 0.51062 0.00001 -0.00049 -0.00006 -0.00055 0.51008 D95 -1.49007 0.00002 -0.00056 -0.00007 -0.00063 -1.49070 D96 -1.50723 0.00002 -0.00039 0.00007 -0.00032 -1.50755 D97 2.67754 0.00002 -0.00027 0.00003 -0.00024 2.67730 D98 0.67684 0.00003 -0.00035 0.00002 -0.00032 0.67652 D99 -2.93656 -0.00001 -0.00023 0.00001 -0.00023 -2.93679 D100 -0.80672 0.00001 -0.00025 0.00007 -0.00018 -0.80690 D101 1.29399 -0.00002 -0.00018 0.00002 -0.00015 1.29383 D102 1.34609 0.00001 -0.00020 0.00006 -0.00014 1.34594 D103 -2.80726 0.00003 -0.00023 0.00013 -0.00010 -2.80736 D104 -0.70655 -0.00000 -0.00015 0.00008 -0.00007 -0.70662 D105 -0.80192 -0.00003 -0.00092 0.00006 -0.00085 -0.80277 D106 1.32792 -0.00000 -0.00094 0.00013 -0.00081 1.32711 D107 -2.85455 -0.00004 -0.00086 0.00008 -0.00078 -2.85534 D108 2.25137 -0.00004 0.00290 0.00035 0.00325 2.25461 D109 -1.91441 -0.00005 0.00301 0.00019 0.00320 -1.91121 D110 0.11108 -0.00004 0.00347 0.00024 0.00372 0.11480 D111 2.78354 -0.00000 0.00121 0.00011 0.00132 2.78486 D112 0.65084 0.00001 0.00105 0.00020 0.00125 0.65209 D113 -1.44100 -0.00001 0.00097 0.00007 0.00103 -1.43997 D114 -1.44507 0.00002 0.00122 0.00004 0.00126 -1.44381 D115 2.70541 0.00003 0.00106 0.00013 0.00119 2.70660 D116 0.61357 0.00001 0.00097 -0.00000 0.00097 0.61455 D117 0.70613 -0.00002 0.00138 -0.00001 0.00137 0.70750 D118 -1.42657 -0.00001 0.00122 0.00008 0.00130 -1.42527 D119 2.76477 -0.00003 0.00113 -0.00005 0.00108 2.76585 D120 1.24152 0.00001 0.00221 0.00013 0.00234 1.24387 D121 -0.93301 0.00000 0.00201 0.00020 0.00222 -0.93079 D122 -2.93863 0.00004 0.00221 0.00025 0.00247 -2.93617 D123 1.94879 -0.00002 0.00084 0.00013 0.00097 1.94976 D124 -0.14659 -0.00001 0.00101 0.00006 0.00107 -0.14552 D125 -2.27079 -0.00002 0.00090 0.00003 0.00093 -2.26986 D126 -2.22141 -0.00002 0.00088 0.00013 0.00101 -2.22040 D127 1.96640 -0.00001 0.00106 0.00006 0.00111 1.96751 D128 -0.15780 -0.00002 0.00095 0.00003 0.00097 -0.15683 D129 -0.18240 -0.00000 0.00108 0.00006 0.00114 -0.18126 D130 -2.27778 0.00001 0.00125 -0.00001 0.00124 -2.27654 D131 1.88121 -0.00000 0.00114 -0.00004 0.00110 1.88231 D132 1.50785 0.00002 0.00039 -0.00004 0.00035 1.50820 D133 -0.68891 0.00000 0.00020 0.00003 0.00023 -0.68868 D134 -2.64350 0.00001 0.00018 0.00003 0.00021 -2.64329 D135 0.95477 0.00001 0.00025 0.00012 0.00038 0.95515 D136 3.06949 -0.00001 0.00032 0.00015 0.00047 3.06996 D137 -1.07840 0.00006 0.00058 0.00008 0.00066 -1.07775 D138 -1.19082 0.00003 0.00017 0.00015 0.00032 -1.19050 D139 0.92390 0.00001 0.00024 0.00018 0.00042 0.92432 D140 3.05919 0.00008 0.00049 0.00011 0.00060 3.05979 D141 3.02449 0.00001 0.00010 0.00017 0.00027 3.02476 D142 -1.14397 -0.00001 0.00017 0.00019 0.00036 -1.14361 D143 0.99132 0.00007 0.00042 0.00012 0.00055 0.99187 D144 -2.06685 0.00001 -0.00037 -0.00066 -0.00104 -2.06789 D145 -0.02173 0.00001 -0.00054 -0.00051 -0.00105 -0.02279 D146 2.12525 0.00001 -0.00022 -0.00057 -0.00079 2.12446 D147 -2.70599 0.00004 0.00112 -0.00026 0.00087 -2.70512 D148 1.46303 0.00007 0.00098 -0.00017 0.00081 1.46385 D149 -0.65269 -0.00001 0.00104 -0.00029 0.00074 -0.65194 D150 1.45643 0.00002 0.00095 -0.00028 0.00066 1.45709 D151 -0.65773 0.00004 0.00081 -0.00020 0.00061 -0.65712 D152 -2.77346 -0.00003 0.00086 -0.00032 0.00054 -2.77291 D153 -0.57620 0.00003 0.00098 -0.00027 0.00071 -0.57549 D154 -2.69037 0.00006 0.00085 -0.00018 0.00066 -2.68970 D155 1.47710 -0.00002 0.00090 -0.00031 0.00059 1.47769 D156 -1.38730 -0.00002 0.00063 -0.00009 0.00054 -1.38676 D157 0.64174 -0.00001 0.00074 -0.00008 0.00066 0.64240 D158 2.77641 -0.00002 0.00082 -0.00014 0.00069 2.77709 D159 -3.00023 -0.00001 -0.00024 0.00013 -0.00011 -3.00035 D160 0.42437 -0.00001 0.00110 0.00028 0.00138 0.42575 D161 -0.83898 -0.00002 -0.00013 0.00005 -0.00008 -0.83907 D162 2.58562 -0.00002 0.00121 0.00020 0.00141 2.58704 D163 1.20031 0.00001 -0.00016 0.00018 0.00002 1.20033 D164 -1.65827 0.00000 0.00118 0.00033 0.00152 -1.65675 D165 1.68681 -0.00001 -0.00040 0.00024 -0.00015 1.68665 D166 -0.37568 -0.00002 -0.00026 0.00030 0.00004 -0.37565 D167 -2.54419 -0.00003 -0.00032 0.00017 -0.00015 -2.54435 D168 3.09952 0.00002 0.00058 0.00053 0.00111 3.10063 D169 -0.09683 0.00002 0.00073 0.00141 0.00213 -0.09470 D170 -1.08231 0.00001 0.00030 0.00062 0.00092 -1.08139 D171 2.00453 0.00001 0.00044 0.00150 0.00194 2.00647 D172 1.01805 0.00002 0.00039 0.00065 0.00104 1.01909 D173 -2.17830 0.00002 0.00053 0.00153 0.00206 -2.17624 D174 1.73264 0.00002 -0.00124 0.00008 -0.00116 1.73148 D175 -0.30025 0.00002 -0.00107 0.00003 -0.00103 -0.30128 D176 -2.50518 0.00002 -0.00113 0.00007 -0.00107 -2.50625 D177 2.72845 -0.00010 0.00091 -0.00003 0.00088 2.72933 D178 0.67965 -0.00007 0.00103 -0.00006 0.00097 0.68062 D179 -1.47877 -0.00019 0.00062 -0.00001 0.00061 -1.47815 D180 -2.07213 0.00006 0.00045 -0.00031 0.00014 -2.07199 D181 -0.00443 0.00004 0.00064 -0.00034 0.00029 -0.00413 D182 2.11996 0.00012 0.00053 -0.00028 0.00025 2.12020 D183 2.74291 -0.00001 -0.00046 -0.00019 -0.00065 2.74226 D184 0.50785 0.00001 -0.00018 -0.00017 -0.00035 0.50750 D185 -1.69961 0.00001 -0.00033 -0.00018 -0.00051 -1.70012 D186 -1.54098 -0.00006 -0.00192 -0.00047 -0.00239 -1.54337 D187 0.68565 -0.00005 -0.00207 -0.00043 -0.00250 0.68315 D188 2.89712 -0.00005 -0.00189 -0.00052 -0.00241 2.89471 D189 1.25512 -0.00000 -0.00123 0.00023 -0.00100 1.25412 D190 -0.99325 -0.00012 -0.00131 0.00018 -0.00113 -0.99438 D191 -2.84638 0.00013 -0.00097 0.00025 -0.00071 -2.84709 D192 -0.62008 -0.00001 -0.00975 -0.00255 -0.01230 -0.63238 D193 -2.89826 0.00010 -0.00949 -0.00259 -0.01208 -2.91034 D194 1.52261 -0.00016 -0.01007 -0.00267 -0.01274 1.50987 D195 -3.04368 0.00005 0.00027 0.00075 0.00103 -3.04265 D196 -1.17584 0.00007 0.00037 0.00077 0.00114 -1.17470 D197 1.03826 0.00005 0.00028 0.00068 0.00096 1.03922 D198 1.72222 -0.00000 -0.00008 -0.00033 -0.00041 1.72182 D199 -0.56571 -0.00005 0.00008 -0.00038 -0.00030 -0.56600 D200 -2.75679 -0.00004 0.00009 -0.00042 -0.00034 -2.75713 D201 2.73928 0.00003 -0.00062 0.00064 0.00002 2.73930 D202 0.46930 0.00013 -0.00078 0.00043 -0.00035 0.46895 D203 -1.75063 -0.00009 -0.00086 0.00047 -0.00039 -1.75103 D204 -2.67154 0.00006 0.00111 -0.00009 0.00102 -2.67052 D205 -0.46456 0.00010 0.00103 -0.00004 0.00099 -0.46357 D206 1.70511 0.00007 0.00098 0.00004 0.00101 1.70612 D207 -3.02408 0.00006 -0.00212 0.00006 -0.00206 -3.02614 D208 -0.81573 -0.00004 -0.00180 0.00011 -0.00170 -0.81743 D209 1.46871 0.00017 -0.00163 0.00004 -0.00160 1.46712 Item Value Threshold Converged? Maximum Force 0.000337 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.021357 0.010000 NO RMS Displacement 0.003003 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098076 -4.289479 -4.037515 2 1 0 -1.780331 -0.673470 1.285877 3 1 0 7.463427 0.517555 3.360132 4 1 0 5.252348 0.869938 2.403787 5 1 0 6.099695 -1.569863 -0.900798 6 1 0 9.158816 -0.246608 1.589614 7 1 0 8.558986 -1.657330 2.436574 8 1 0 -5.729855 1.314131 0.953736 9 1 0 2.852752 0.885900 2.558575 10 1 0 -4.026494 -0.328667 1.367427 11 1 0 3.492184 -1.362850 1.999597 12 1 0 -4.897646 1.887575 -1.661842 13 1 0 1.879679 1.173612 -0.323590 14 1 0 -4.384747 -1.410057 -1.474357 15 1 0 4.122628 -0.700773 -0.708601 16 1 0 -4.297480 3.364331 0.217661 17 1 0 -3.177282 2.149375 0.885119 18 1 0 3.270167 3.320302 1.295058 19 1 0 1.526727 3.022041 1.540681 20 1 0 1.887802 -4.375056 -2.054292 21 1 0 1.844124 -3.273416 -0.709722 22 1 0 10.396851 -2.995026 -0.669217 23 1 0 10.256729 -1.921314 0.665900 24 1 0 -7.253271 0.097518 -0.129405 25 1 0 0.408756 0.696725 1.343132 26 1 0 1.309229 -1.555031 0.739644 27 6 0 -1.723596 -3.820483 -3.130040 28 6 0 -1.627086 -1.362083 0.468536 29 6 0 -0.750632 -2.746550 -0.901779 30 6 0 -2.026781 -2.490876 -1.399388 31 6 0 0.068668 -3.594345 -1.683252 32 6 0 7.200922 0.022188 2.429910 33 6 0 5.977563 0.222443 1.926221 34 6 0 6.445749 -1.142095 0.034063 35 6 0 7.704109 -1.403769 0.453795 36 6 0 8.514170 -2.278335 -0.427764 37 6 0 8.243070 -0.843830 1.760157 38 6 0 -5.441155 0.720950 0.074227 39 6 0 2.332844 0.494207 1.671055 40 6 0 -4.656437 -0.549167 0.499271 41 6 0 3.071178 -0.770663 1.176056 42 6 0 -4.399667 1.456412 -0.788818 43 6 0 2.563800 1.451091 0.490506 44 6 0 -3.802012 -0.853303 -0.735653 45 6 0 4.193016 -0.194793 0.259712 46 6 0 -3.627104 2.538314 -0.034278 47 6 0 2.362083 2.912494 0.844687 48 7 0 -2.576297 -2.994330 -2.506915 49 7 0 -0.465598 -4.137210 -2.797691 50 7 0 -0.528625 -2.037206 0.269735 51 7 0 -2.597694 -1.593899 -0.497156 52 7 0 5.549426 -0.358999 0.724008 53 7 0 1.347118 -3.884352 -1.355171 54 7 0 9.801136 -2.532690 0.004235 55 8 0 -7.083472 -3.223281 1.895554 56 8 0 -5.887182 -1.442252 3.223847 57 8 0 -1.178199 1.550543 -2.332113 58 8 0 1.251581 5.619258 -1.581799 59 8 0 8.085995 -2.791145 -1.461722 60 8 0 -7.759690 -0.729240 1.527069 61 8 0 -0.726598 1.707091 0.259858 62 8 0 0.078275 5.021332 0.709104 63 8 0 -3.466005 0.448570 -1.250807 64 8 0 3.916170 1.206824 0.110653 65 8 0 -6.551478 0.421423 -0.731899 66 8 0 0.984557 0.268562 2.007809 67 8 0 2.220864 -1.554135 0.362898 68 8 0 -5.445896 -1.708011 0.789109 69 8 0 -2.600662 3.107385 -0.866254 70 8 0 2.101934 3.698084 -0.352982 71 8 0 -0.210894 3.605645 -1.467811 72 15 0 -6.658458 -1.680662 1.835009 73 15 0 -1.156204 2.399918 -0.984776 74 15 0 0.763436 4.539827 -0.505163 75 1 0 -7.839545 -3.405970 1.312201 76 1 0 -6.492772 -1.181960 3.938728 77 1 0 -1.930364 0.918790 -2.287903 78 1 0 0.618497 6.353568 -1.647012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809548 0.0299947 0.0251358 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.2114453438 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -3504.65165072 A.U. after 9 cycles Convg = 0.7043D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000241240 RMS 0.000030888 Step number 106 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.53D+00 RLast= 2.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.10157 0.00046 0.00184 0.00237 0.00264 Eigenvalues --- 0.00319 0.00366 0.00451 0.00569 0.00595 Eigenvalues --- 0.00737 0.00823 0.00938 0.01095 0.01173 Eigenvalues --- 0.01262 0.01476 0.01577 0.01691 0.01822 Eigenvalues --- 0.01942 0.02067 0.02109 0.02232 0.02240 Eigenvalues --- 0.02288 0.02328 0.02382 0.02393 0.02583 Eigenvalues --- 0.02616 0.02626 0.02675 0.02756 0.02819 Eigenvalues --- 0.02984 0.03136 0.03265 0.03515 0.03655 Eigenvalues --- 0.03736 0.03888 0.04049 0.04106 0.04255 Eigenvalues --- 0.04480 0.04615 0.04852 0.04928 0.05015 Eigenvalues --- 0.05025 0.05138 0.05294 0.05335 0.05469 Eigenvalues --- 0.05663 0.05676 0.05726 0.05816 0.05854 Eigenvalues --- 0.05999 0.06053 0.06160 0.06300 0.06409 Eigenvalues --- 0.06660 0.07088 0.07115 0.07150 0.07646 Eigenvalues --- 0.08109 0.08329 0.08541 0.08753 0.08877 Eigenvalues --- 0.10006 0.10426 0.11061 0.11117 0.11715 Eigenvalues --- 0.11993 0.12084 0.12680 0.13403 0.14154 Eigenvalues --- 0.14331 0.14498 0.14754 0.15078 0.15253 Eigenvalues --- 0.15392 0.15589 0.15732 0.15866 0.15894 Eigenvalues --- 0.15942 0.15972 0.15995 0.16001 0.16005 Eigenvalues --- 0.16066 0.16106 0.16185 0.16523 0.16566 Eigenvalues --- 0.16777 0.16932 0.17249 0.17770 0.18193 Eigenvalues --- 0.18680 0.19160 0.19800 0.19926 0.20501 Eigenvalues --- 0.20672 0.21018 0.21250 0.21543 0.21844 Eigenvalues --- 0.21983 0.22138 0.22546 0.23109 0.23401 Eigenvalues --- 0.23503 0.23662 0.24008 0.24519 0.24822 Eigenvalues --- 0.24878 0.25006 0.25133 0.25165 0.25324 Eigenvalues --- 0.25634 0.25639 0.26301 0.26704 0.26941 Eigenvalues --- 0.27595 0.27839 0.28165 0.29095 0.29539 Eigenvalues --- 0.29898 0.33661 0.33904 0.33982 0.34063 Eigenvalues --- 0.34098 0.34135 0.34242 0.34257 0.34282 Eigenvalues --- 0.34315 0.34325 0.34389 0.34442 0.34493 Eigenvalues --- 0.34568 0.34752 0.36039 0.36482 0.37102 Eigenvalues --- 0.37891 0.38616 0.39407 0.39633 0.39990 Eigenvalues --- 0.40707 0.41497 0.42324 0.43022 0.43684 Eigenvalues --- 0.43964 0.44278 0.44671 0.47532 0.47811 Eigenvalues --- 0.48419 0.48573 0.49133 0.49889 0.50575 Eigenvalues --- 0.50847 0.50955 0.51211 0.51764 0.52511 Eigenvalues --- 0.52625 0.53117 0.53346 0.54070 0.54754 Eigenvalues --- 0.55443 0.55771 0.56297 0.56919 0.57516 Eigenvalues --- 0.59919 0.60447 0.60975 0.61167 0.61617 Eigenvalues --- 0.62355 0.65500 0.68938 0.70502 0.75059 Eigenvalues --- 0.76696 0.76821 0.77343 0.78900 0.85892 Eigenvalues --- 0.92295 0.93934 0.94009 0.95208 0.98586 Eigenvalues --- 0.99253 0.99456 1.00088 1.00644 1.00796 Eigenvalues --- 1.52443 5.14464 18.616811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.101574 Eigenvector: 1 R1 0.00956 R2 -0.00199 R3 0.01162 R4 0.01508 R5 0.00303 R6 0.00026 R7 -0.00345 R8 -0.01162 R9 0.02317 R10 0.00185 R11 -0.01051 R12 0.00541 R13 -0.00161 R14 -0.00137 R15 0.00279 R16 0.00043 R17 -0.00707 R18 0.00279 R19 0.00046 R20 -0.00078 R21 0.01965 R22 0.02295 R23 0.02821 R24 -0.00558 R25 0.02087 R26 0.04188 R27 0.00005 R28 -0.01114 R29 0.00326 R30 -0.01387 R31 -0.00608 R32 0.02768 R33 0.02295 R34 -0.00604 R35 0.03144 R36 0.00832 R37 -0.04613 R38 -0.01132 R39 -0.00808 R40 0.00723 R41 0.01060 R42 0.00527 R43 0.00090 R44 -0.00675 R45 0.02104 R46 -0.00517 R47 -0.02444 R48 0.01054 R49 0.01143 R50 0.02593 R51 -0.00456 R52 0.07263 R53 -0.01730 R54 0.01603 R55 0.00213 R56 -0.03433 R57 0.01390 R58 0.01013 R59 0.04472 R60 0.02638 R61 0.00214 R62 0.01845 R63 -0.01073 R64 -0.00457 R65 0.07952 R66 -0.03805 R67 0.02492 R68 0.01034 R69 0.03126 R70 0.01711 R71 0.00133 R72 -0.01588 R73 0.03121 R74 0.01698 R75 0.00743 R76 0.00068 R77 0.00434 R78 -0.08166 R79 -0.01457 R80 0.01228 R81 -0.09810 R82 -0.05474 A1 0.00085 A2 0.00137 A3 -0.00149 A4 0.01098 A5 -0.01424 A6 0.00431 A7 -0.01224 A8 -0.01386 A9 0.02840 A10 0.01280 A11 0.00819 A12 -0.02105 A13 -0.00441 A14 0.03036 A15 -0.02607 A16 -0.00375 A17 -0.00304 A18 0.00689 A19 -0.00866 A20 -0.00582 A21 0.01495 A22 -0.02016 A23 0.02020 A24 0.00003 A25 0.00270 A26 0.01203 A27 -0.01462 A28 -0.01967 A29 0.01053 A30 0.00947 A31 -0.00465 A32 0.00875 A33 0.00669 A34 -0.00166 A35 0.00403 A36 -0.01245 A37 0.00785 A38 0.00981 A39 -0.00483 A40 0.00919 A41 -0.02713 A42 0.00651 A43 -0.01716 A44 -0.02320 A45 0.04703 A46 0.01279 A47 0.00628 A48 -0.03074 A49 -0.01400 A50 -0.01950 A51 -0.00788 A52 0.01684 A53 0.02991 A54 -0.00610 A55 0.00070 A56 0.01006 A57 -0.00058 A58 0.02397 A59 -0.02990 A60 -0.00305 A61 -0.00131 A62 -0.02974 A63 0.01430 A64 -0.00225 A65 -0.00661 A66 0.02780 A67 0.02010 A68 0.01767 A69 0.00169 A70 0.01286 A71 -0.01156 A72 -0.04141 A73 0.01873 A74 -0.00769 A75 -0.02879 A76 -0.06353 A77 -0.00290 A78 0.08554 A79 0.02566 A80 0.01999 A81 -0.01515 A82 -0.00558 A83 -0.02436 A84 -0.00158 A85 0.00596 A86 -0.01932 A87 -0.05980 A88 0.01031 A89 0.00512 A90 0.05350 A91 -0.00505 A92 -0.02906 A93 0.06025 A94 0.07980 A95 -0.01824 A96 -0.08890 A97 0.00079 A98 0.00607 A99 0.00667 A100 -0.00608 A101 0.02186 A102 -0.01567 A103 -0.02081 A104 -0.03656 A105 0.05970 A106 0.01672 A107 -0.00589 A108 0.03608 A109 0.01624 A110 0.02230 A111 0.00533 A112 -0.01416 A113 -0.00026 A114 0.02691 A115 0.02373 A116 -0.00104 A117 0.03459 A118 -0.01475 A119 0.04238 A120 -0.07228 A121 0.02935 A122 0.07364 A123 -0.02350 A124 -0.10490 A125 -0.02454 A126 -0.00694 A127 0.02685 A128 0.02440 A129 -0.01788 A130 -0.00433 A131 0.02427 A132 -0.05870 A133 0.03327 A134 0.04181 A135 -0.08607 A136 0.04555 A137 0.01051 A138 0.04757 A139 0.04421 A140 -0.00846 A141 0.02948 A142 -0.12862 D1 -0.02570 D2 0.03607 D3 0.02938 D4 -0.03219 D5 -0.01863 D6 0.04619 D7 0.04005 D8 0.04279 D9 -0.02348 D10 -0.02075 D11 -0.01362 D12 -0.00359 D13 0.02816 D14 0.03819 D15 0.01922 D16 0.03849 D17 -0.03215 D18 -0.01288 D19 -0.05187 D20 -0.00269 D21 -0.01183 D22 -0.02392 D23 -0.00991 D24 -0.00592 D25 0.00003 D26 0.00402 D27 0.00083 D28 -0.01747 D29 -0.07372 D30 0.02548 D31 -0.05429 D32 0.04490 D33 -0.00066 D34 0.01874 D35 -0.00894 D36 0.01046 D37 -0.02605 D38 -0.02758 D39 -0.03210 D40 -0.01778 D41 -0.01932 D42 -0.02384 D43 0.02408 D44 0.07651 D45 0.00609 D46 0.05853 D47 -0.01954 D48 -0.02995 D49 -0.00023 D50 -0.01065 D51 0.01279 D52 -0.03663 D53 -0.00597 D54 -0.05539 D55 -0.02223 D56 -0.01138 D57 -0.01155 D58 -0.00069 D59 0.01659 D60 0.01575 D61 0.02369 D62 0.00538 D63 0.00454 D64 0.01248 D65 -0.03899 D66 0.05103 D67 -0.04954 D68 0.04048 D69 -0.02087 D70 -0.00093 D71 -0.02023 D72 -0.00099 D73 0.01895 D74 -0.00035 D75 0.00010 D76 0.02004 D77 0.00074 D78 0.00359 D79 -0.03772 D80 -0.00897 D81 -0.01508 D82 -0.05639 D83 -0.02764 D84 0.00843 D85 -0.03288 D86 -0.00413 D87 0.04347 D88 0.02913 D89 0.02980 D90 -0.00055 D91 -0.02782 D92 -0.02388 D93 -0.02698 D94 -0.05425 D95 -0.05031 D96 -0.05252 D97 -0.07979 D98 -0.07585 D99 0.04079 D100 0.08660 D101 0.03558 D102 0.06269 D103 0.10850 D104 0.05748 D105 0.06276 D106 0.10857 D107 0.05755 D108 0.19006 D109 0.20609 D110 0.20546 D111 0.03075 D112 0.07324 D113 0.00444 D114 0.01477 D115 0.05726 D116 -0.01155 D117 0.05557 D118 0.09806 D119 0.02926 D120 0.02084 D121 0.02378 D122 -0.01072 D123 0.05280 D124 0.01111 D125 0.03548 D126 0.07313 D127 0.03143 D128 0.05580 D129 0.04933 D130 0.00764 D131 0.03201 D132 -0.06611 D133 -0.04413 D134 -0.05603 D135 -0.08727 D136 -0.08613 D137 -0.03415 D138 -0.06122 D139 -0.06008 D140 -0.00810 D141 -0.07058 D142 -0.06943 D143 -0.01746 D144 0.01782 D145 0.01999 D146 0.02927 D147 -0.08579 D148 -0.11260 D149 -0.08394 D150 -0.13333 D151 -0.16014 D152 -0.13148 D153 -0.09895 D154 -0.12575 D155 -0.09709 D156 -0.02530 D157 -0.00738 D158 -0.02103 D159 0.07732 D160 0.07789 D161 0.05135 D162 0.05192 D163 0.06881 D164 0.06938 D165 0.00544 D166 -0.00114 D167 0.03013 D168 -0.07902 D169 -0.02742 D170 -0.03440 D171 0.01720 D172 -0.07146 D173 -0.01986 D174 -0.02186 D175 -0.03081 D176 -0.00730 D177 0.03816 D178 0.06114 D179 0.00829 D180 0.04648 D181 0.06479 D182 0.09487 D183 -0.01213 D184 -0.01967 D185 -0.02995 D186 0.08590 D187 0.07378 D188 0.06980 D189 0.00262 D190 -0.02128 D191 -0.06730 D192 0.02097 D193 -0.01556 D194 0.09725 D195 -0.13447 D196 -0.15805 D197 -0.14328 D198 -0.00779 D199 -0.02339 D200 0.02689 D201 -0.13551 D202 -0.18495 D203 -0.10380 D204 -0.15868 D205 -0.15216 D206 -0.11768 D207 0.10790 D208 0.16493 D209 0.07403 Cosine: 0.086 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.72799 -0.16504 -1.30381 0.66310 1.10214 DIIS coeff's: -1.81163 -0.13432 1.56860 -0.29628 -0.96173 DIIS coeff's: 0.54811 0.33342 -0.16498 -0.33252 0.25884 DIIS coeff's: 0.03018 -0.06909 0.00702 Cosine: 0.925 > 0.500 Length: 1.398 GDIIS step was calculated using 18 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00235615 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 0.00000 -0.00001 -0.00000 2.05598 R2 2.04031 0.00000 -0.00002 0.00001 -0.00000 2.04031 R3 2.05243 -0.00000 -0.00003 0.00001 -0.00002 2.05241 R4 2.04689 -0.00000 0.00000 -0.00001 -0.00000 2.04689 R5 2.04990 -0.00000 0.00001 -0.00001 -0.00001 2.04989 R6 2.09099 0.00001 0.00005 0.00002 0.00007 2.09106 R7 2.08652 0.00000 -0.00004 0.00001 -0.00004 2.08648 R8 2.07762 0.00000 0.00006 -0.00004 0.00002 2.07764 R9 2.07992 0.00000 -0.00002 0.00001 -0.00001 2.07991 R10 2.06935 0.00000 0.00000 -0.00001 -0.00000 2.06935 R11 2.07539 -0.00000 -0.00004 0.00002 -0.00002 2.07537 R12 2.06669 -0.00000 -0.00001 0.00001 -0.00000 2.06668 R13 2.07678 0.00000 -0.00001 0.00002 0.00001 2.07679 R14 2.06598 0.00000 -0.00003 0.00001 -0.00002 2.06596 R15 2.06888 -0.00000 0.00001 -0.00002 -0.00001 2.06888 R16 2.06593 -0.00000 -0.00003 0.00002 -0.00001 2.06593 R17 2.06915 0.00001 0.00001 -0.00001 0.00001 2.06915 R18 2.06470 0.00000 -0.00000 0.00001 0.00001 2.06471 R19 2.06511 0.00000 0.00003 -0.00002 0.00001 2.06511 R20 1.91031 0.00001 0.00003 -0.00001 0.00001 1.91032 R21 1.92424 0.00001 0.00005 -0.00001 0.00003 1.92427 R22 1.91056 0.00000 -0.00001 -0.00000 -0.00001 1.91055 R23 1.90773 -0.00001 0.00001 -0.00001 -0.00001 1.90772 R24 1.85196 -0.00000 0.00002 -0.00002 0.00000 1.85196 R25 1.84833 -0.00001 -0.00000 -0.00002 -0.00003 1.84830 R26 1.86406 0.00000 0.00003 -0.00001 0.00002 1.86407 R27 2.53386 0.00000 0.00002 -0.00001 0.00001 2.53387 R28 2.53063 0.00000 -0.00003 0.00000 -0.00003 2.53060 R29 2.46530 -0.00002 0.00002 -0.00003 -0.00001 2.46529 R30 2.62419 -0.00001 0.00003 -0.00001 0.00002 2.62421 R31 2.63313 -0.00001 -0.00001 -0.00000 -0.00002 2.63311 R32 2.67295 -0.00002 0.00004 -0.00002 0.00002 2.67297 R33 2.62182 -0.00000 0.00002 0.00003 0.00004 2.62186 R34 2.52266 -0.00000 -0.00000 -0.00000 -0.00001 2.52265 R35 2.63516 -0.00001 0.00003 0.00000 0.00003 2.63519 R36 2.55086 -0.00000 0.00003 -0.00000 0.00003 2.55089 R37 2.55370 0.00001 -0.00005 0.00003 -0.00002 2.55368 R38 2.52857 0.00000 -0.00002 0.00002 -0.00000 2.52857 R39 2.85632 -0.00000 0.00000 -0.00001 -0.00001 2.85631 R40 2.65013 0.00000 -0.00002 0.00001 -0.00001 2.65012 R41 2.55506 -0.00001 -0.00002 -0.00002 -0.00004 2.55502 R42 2.59977 0.00002 -0.00001 0.00004 0.00003 2.59980 R43 2.80178 0.00005 0.00009 0.00002 0.00011 2.80188 R44 2.87250 -0.00000 -0.00003 -0.00001 -0.00004 2.87246 R45 2.61001 -0.00002 -0.00027 0.00005 -0.00022 2.60980 R46 2.32626 -0.00001 0.00002 -0.00000 0.00002 2.32628 R47 2.93343 0.00000 -0.00006 0.00004 -0.00002 2.93341 R48 2.90947 -0.00000 -0.00010 0.00004 -0.00006 2.90941 R49 2.65395 -0.00002 -0.00009 0.00004 -0.00005 2.65390 R50 2.92148 0.00001 -0.00015 0.00003 -0.00012 2.92136 R51 2.90469 -0.00001 -0.00007 -0.00000 -0.00007 2.90462 R52 2.66056 -0.00001 0.00005 -0.00000 0.00005 2.66061 R53 2.89540 -0.00002 -0.00017 0.00007 -0.00011 2.89530 R54 2.70579 -0.00004 0.00003 -0.00003 -0.00000 2.70579 R55 2.94569 -0.00002 0.00012 -0.00009 0.00003 2.94573 R56 2.67120 0.00001 0.00009 -0.00003 0.00006 2.67126 R57 2.88869 0.00003 -0.00000 0.00002 0.00001 2.88870 R58 2.73906 -0.00001 0.00011 -0.00006 0.00005 2.73911 R59 2.86705 0.00000 0.00006 -0.00001 0.00005 2.86710 R60 2.69434 -0.00002 0.00008 -0.00003 0.00005 2.69439 R61 2.70946 -0.00003 -0.00003 -0.00003 -0.00006 2.70941 R62 2.72092 0.00003 0.00022 -0.00005 0.00017 2.72109 R63 2.72696 0.00000 -0.00008 0.00003 -0.00005 2.72691 R64 2.71450 0.00002 -0.00010 0.00007 -0.00003 2.71447 R65 2.71858 0.00000 0.00007 -0.00005 0.00002 2.71860 R66 2.75099 -0.00004 -0.00029 -0.00004 -0.00033 2.75066 R67 3.02591 0.00000 -0.00004 0.00000 -0.00004 3.02587 R68 1.83734 0.00000 0.00000 -0.00000 -0.00000 1.83734 R69 3.03569 0.00000 0.00010 -0.00001 0.00009 3.03578 R70 1.83756 0.00000 -0.00002 0.00000 -0.00001 1.83754 R71 3.01009 0.00004 0.00012 0.00002 0.00014 3.01023 R72 1.85811 -0.00003 -0.00006 -0.00002 -0.00008 1.85803 R73 3.02510 0.00002 0.00004 0.00002 0.00006 3.02516 R74 1.83631 0.00001 0.00001 0.00000 0.00001 1.83631 R75 2.81102 0.00001 0.00004 -0.00001 0.00003 2.81105 R76 2.81162 -0.00001 -0.00001 -0.00002 -0.00003 2.81159 R77 2.78742 0.00001 -0.00001 0.00000 -0.00000 2.78741 R78 3.02649 0.00004 -0.00008 0.00003 -0.00005 3.02644 R79 3.04769 -0.00001 0.00002 -0.00006 -0.00004 3.04765 R80 3.00179 -0.00000 -0.00013 -0.00003 -0.00017 3.00162 R81 3.03577 0.00018 0.00023 0.00008 0.00031 3.03608 R82 3.13302 0.00001 0.00017 0.00003 0.00020 3.13322 A1 2.02009 -0.00000 -0.00000 -0.00000 -0.00000 2.02009 A2 2.01350 0.00000 0.00001 0.00001 0.00002 2.01352 A3 2.24950 -0.00000 -0.00001 -0.00001 -0.00002 2.24948 A4 2.17114 0.00000 0.00004 -0.00004 0.00000 2.17115 A5 2.13377 0.00000 -0.00005 0.00006 0.00002 2.13379 A6 1.97813 -0.00000 0.00001 -0.00003 -0.00001 1.97811 A7 2.02993 0.00001 -0.00001 -0.00001 -0.00001 2.02991 A8 1.93295 0.00000 -0.00004 0.00001 -0.00003 1.93292 A9 2.31893 -0.00001 0.00005 0.00000 0.00005 2.31898 A10 2.21942 -0.00000 0.00003 0.00001 0.00004 2.21946 A11 1.83582 -0.00001 0.00006 -0.00004 0.00002 1.83584 A12 2.22793 0.00001 -0.00009 0.00003 -0.00006 2.22787 A13 2.05774 0.00000 -0.00003 0.00000 -0.00003 2.05771 A14 2.14418 -0.00001 0.00008 -0.00002 0.00007 2.14424 A15 2.08125 0.00001 -0.00006 0.00001 -0.00004 2.08120 A16 2.06590 -0.00000 0.00002 -0.00002 0.00000 2.06590 A17 2.06484 0.00000 -0.00004 0.00004 0.00000 2.06484 A18 2.15235 -0.00000 0.00002 -0.00002 -0.00000 2.15235 A19 2.13605 -0.00001 -0.00006 -0.00007 -0.00013 2.13592 A20 2.00579 0.00001 0.00004 0.00005 0.00009 2.00588 A21 2.14096 0.00000 0.00003 0.00003 0.00006 2.14102 A22 2.08073 0.00001 0.00001 -0.00003 -0.00001 2.08072 A23 2.03625 -0.00001 -0.00003 0.00003 0.00000 2.03625 A24 2.16620 -0.00000 0.00001 -0.00000 0.00001 2.16620 A25 2.02425 -0.00000 0.00001 0.00002 0.00003 2.02428 A26 2.12408 0.00000 0.00005 0.00002 0.00006 2.12415 A27 2.13479 -0.00000 -0.00005 -0.00004 -0.00009 2.13470 A28 2.01724 0.00000 -0.00002 -0.00003 -0.00005 2.01718 A29 2.15928 -0.00001 -0.00006 0.00003 -0.00004 2.15924 A30 2.10610 0.00001 0.00009 0.00000 0.00009 2.10619 A31 1.82895 0.00000 -0.00001 0.00002 0.00001 1.82896 A32 1.90675 0.00000 0.00004 0.00007 0.00011 1.90686 A33 1.93885 -0.00001 -0.00001 -0.00004 -0.00005 1.93880 A34 1.92619 -0.00000 -0.00004 -0.00005 -0.00009 1.92610 A35 1.93536 0.00000 0.00002 -0.00002 0.00000 1.93536 A36 1.92559 0.00000 -0.00001 0.00002 0.00000 1.92560 A37 1.93388 0.00000 0.00017 -0.00007 0.00009 1.93397 A38 1.94800 -0.00001 0.00002 0.00002 0.00004 1.94804 A39 1.94620 0.00001 0.00009 -0.00003 0.00006 1.94626 A40 1.77458 0.00001 -0.00019 0.00007 -0.00012 1.77446 A41 1.96311 -0.00001 -0.00010 0.00002 -0.00008 1.96303 A42 1.89117 -0.00000 -0.00001 -0.00000 -0.00001 1.89116 A43 1.90049 -0.00001 -0.00003 0.00001 -0.00002 1.90047 A44 1.90371 0.00001 -0.00007 0.00007 -0.00000 1.90371 A45 1.89286 -0.00001 -0.00022 -0.00002 -0.00024 1.89263 A46 1.76365 0.00000 0.00018 -0.00004 0.00014 1.76378 A47 1.98539 0.00002 0.00029 -0.00001 0.00027 1.98566 A48 2.01238 -0.00001 -0.00013 0.00000 -0.00013 2.01225 A49 1.92104 0.00001 0.00005 -0.00004 0.00002 1.92106 A50 1.93709 0.00001 0.00009 -0.00001 0.00008 1.93717 A51 1.89617 0.00000 -0.00007 0.00005 -0.00002 1.89615 A52 1.79633 -0.00002 -0.00026 0.00001 -0.00025 1.79608 A53 2.02519 -0.00001 0.00005 0.00001 0.00006 2.02525 A54 1.88595 0.00001 0.00015 -0.00002 0.00012 1.88607 A55 1.96508 -0.00000 0.00014 -0.00002 0.00012 1.96520 A56 1.94350 0.00000 -0.00008 0.00009 0.00001 1.94350 A57 1.94240 -0.00000 -0.00015 0.00002 -0.00013 1.94227 A58 1.80254 -0.00000 0.00000 -0.00001 -0.00001 1.80253 A59 1.92877 0.00002 0.00008 -0.00003 0.00005 1.92882 A60 1.87498 -0.00002 0.00002 -0.00005 -0.00003 1.87495 A61 1.90475 0.00000 0.00014 0.00000 0.00015 1.90490 A62 1.92317 -0.00001 -0.00017 0.00006 -0.00012 1.92306 A63 1.88915 -0.00001 -0.00006 -0.00004 -0.00011 1.88904 A64 1.98589 -0.00001 0.00003 0.00002 0.00005 1.98594 A65 1.85694 -0.00000 -0.00010 0.00002 -0.00008 1.85686 A66 1.90065 0.00003 0.00016 -0.00006 0.00010 1.90075 A67 1.89465 -0.00001 0.00022 -0.00006 0.00016 1.89482 A68 1.91067 0.00000 0.00001 -0.00001 -0.00000 1.91067 A69 1.92820 0.00000 -0.00010 0.00009 -0.00002 1.92818 A70 1.98271 0.00002 -0.00010 -0.00007 -0.00017 1.98254 A71 1.81366 -0.00000 -0.00001 0.00006 0.00006 1.81372 A72 1.93192 -0.00002 -0.00002 -0.00000 -0.00003 1.93189 A73 1.92670 0.00001 -0.00003 0.00003 0.00000 1.92671 A74 1.87241 0.00001 0.00006 0.00000 0.00006 1.87246 A75 1.92101 -0.00001 -0.00016 -0.00002 -0.00018 1.92082 A76 2.02291 -0.00002 0.00014 -0.00008 0.00007 2.02297 A77 1.81216 0.00001 -0.00012 0.00006 -0.00006 1.81210 A78 1.90767 -0.00000 0.00009 0.00001 0.00010 1.90776 A79 1.87856 -0.00000 -0.00011 0.00010 -0.00002 1.87854 A80 1.86755 -0.00001 0.00001 -0.00007 -0.00005 1.86749 A81 1.92494 0.00000 0.00002 -0.00004 -0.00002 1.92492 A82 2.03230 0.00000 -0.00005 0.00003 -0.00002 2.03229 A83 1.85748 -0.00000 0.00001 0.00001 0.00002 1.85750 A84 1.90242 0.00001 0.00013 -0.00004 0.00009 1.90251 A85 1.90371 0.00000 -0.00001 -0.00001 -0.00003 1.90368 A86 1.91623 -0.00004 -0.00007 0.00003 -0.00004 1.91618 A87 1.84617 -0.00002 -0.00008 0.00000 -0.00007 1.84610 A88 1.95055 0.00002 0.00018 -0.00006 0.00012 1.95066 A89 1.91027 -0.00000 0.00004 -0.00002 0.00002 1.91029 A90 1.93382 0.00004 -0.00007 0.00006 -0.00000 1.93382 A91 1.91281 0.00000 0.00002 0.00000 0.00002 1.91283 A92 1.92330 -0.00004 -0.00020 0.00008 -0.00012 1.92318 A93 1.86108 -0.00002 -0.00005 0.00009 0.00004 1.86112 A94 1.92503 0.00001 -0.00004 -0.00002 -0.00006 1.92497 A95 1.91057 0.00001 0.00015 -0.00002 0.00013 1.91070 A96 1.92997 0.00004 0.00013 -0.00013 -0.00000 1.92997 A97 1.93494 -0.00000 -0.00001 -0.00000 -0.00001 1.93492 A98 2.07326 -0.00000 0.00003 0.00001 0.00004 2.07330 A99 1.83229 0.00000 0.00002 0.00001 0.00003 1.83232 A100 1.84539 0.00001 -0.00006 0.00005 -0.00001 1.84538 A101 2.23513 0.00000 0.00010 0.00001 0.00010 2.23524 A102 2.17550 -0.00001 -0.00026 -0.00005 -0.00031 2.17519 A103 2.05672 -0.00000 -0.00001 -0.00002 -0.00004 2.05668 A104 2.11251 0.00002 -0.00005 0.00005 0.00000 2.11251 A105 2.11276 -0.00001 0.00008 -0.00001 0.00007 2.11283 A106 2.05846 0.00000 -0.00006 -0.00001 -0.00006 2.05840 A107 2.02892 -0.00001 -0.00008 -0.00004 -0.00011 2.02882 A108 2.07932 -0.00002 -0.00002 -0.00000 -0.00001 2.07931 A109 2.03489 -0.00001 0.00006 -0.00013 -0.00007 2.03482 A110 2.00965 -0.00001 0.00025 -0.00021 0.00004 2.00969 A111 2.11063 -0.00000 0.00017 -0.00018 -0.00001 2.11061 A112 1.94415 0.00000 -0.00003 0.00002 -0.00001 1.94414 A113 1.95661 -0.00001 -0.00016 -0.00005 -0.00021 1.95640 A114 1.89140 0.00000 0.00002 0.00000 0.00002 1.89142 A115 1.93480 -0.00001 0.00004 0.00009 0.00013 1.93493 A116 1.94372 -0.00001 -0.00021 0.00004 -0.00017 1.94355 A117 1.89898 0.00000 0.00005 0.00007 0.00012 1.89911 A118 1.85851 0.00000 0.00007 0.00001 0.00009 1.85859 A119 1.90823 -0.00002 -0.00005 -0.00009 -0.00014 1.90809 A120 1.91425 0.00001 0.00008 -0.00001 0.00006 1.91431 A121 2.13627 -0.00000 0.00008 -0.00002 0.00006 2.13633 A122 2.10367 0.00024 0.00008 0.00010 0.00018 2.10385 A123 2.11222 0.00015 0.00036 0.00006 0.00042 2.11264 A124 2.20699 0.00018 0.00015 -0.00018 -0.00003 2.20696 A125 1.81082 0.00001 0.00007 -0.00001 0.00006 1.81088 A126 2.01253 0.00001 0.00004 0.00003 0.00007 2.01261 A127 1.78155 -0.00001 -0.00004 -0.00005 -0.00009 1.78147 A128 2.02583 -0.00001 -0.00021 0.00001 -0.00020 2.02563 A129 1.77586 0.00001 0.00010 0.00004 0.00014 1.77600 A130 2.02220 -0.00000 0.00006 -0.00003 0.00002 2.02223 A131 2.05248 -0.00001 -0.00019 0.00017 -0.00003 2.05245 A132 1.85845 0.00001 0.00012 -0.00008 0.00004 1.85850 A133 1.72542 -0.00000 0.00006 -0.00003 0.00003 1.72546 A134 1.98384 0.00005 0.00023 -0.00005 0.00018 1.98402 A135 2.01653 0.00007 0.00022 -0.00002 0.00020 2.01673 A136 1.79250 -0.00015 -0.00051 -0.00001 -0.00051 1.79198 A137 2.06597 0.00000 0.00018 0.00008 0.00026 2.06623 A138 1.73635 -0.00011 -0.00018 -0.00009 -0.00027 1.73608 A139 1.74025 -0.00005 -0.00028 -0.00001 -0.00029 1.73996 A140 2.07775 0.00003 -0.00008 -0.00010 -0.00018 2.07757 A141 1.97028 -0.00002 -0.00018 0.00004 -0.00014 1.97014 A142 1.82579 0.00015 0.00056 0.00008 0.00064 1.82643 D1 3.12505 0.00000 0.00000 0.00003 0.00003 3.12508 D2 -0.03171 -0.00001 0.00006 -0.00004 0.00002 -0.03169 D3 -3.14115 -0.00001 -0.00004 0.00005 0.00001 -3.14114 D4 0.01556 0.00001 -0.00010 0.00012 0.00002 0.01558 D5 -3.10462 0.00000 -0.00038 -0.00004 -0.00042 -3.10504 D6 0.01891 -0.00001 0.00004 0.00004 0.00008 0.01899 D7 3.10502 -0.00001 0.00033 -0.00001 0.00032 3.10534 D8 0.20569 -0.00001 0.00135 0.00000 0.00135 0.20703 D9 -0.01894 0.00000 -0.00008 -0.00008 -0.00016 -0.01911 D10 -2.91827 0.00000 0.00093 -0.00008 0.00086 -2.91742 D11 0.04402 0.00000 -0.00011 -0.00002 -0.00013 0.04389 D12 -3.09188 0.00000 -0.00005 -0.00017 -0.00023 -3.09210 D13 3.13649 -0.00001 -0.00012 0.00008 -0.00004 3.13645 D14 0.00060 -0.00001 -0.00006 -0.00008 -0.00014 0.00046 D15 -0.05818 -0.00001 0.00007 0.00009 0.00016 -0.05802 D16 3.09117 -0.00001 0.00027 -0.00000 0.00027 3.09144 D17 -3.13709 0.00001 0.00009 -0.00003 0.00005 -3.13704 D18 0.01226 0.00000 0.00029 -0.00012 0.00016 0.01242 D19 -0.01174 0.00001 0.00001 0.00003 0.00004 -0.01170 D20 3.06976 -0.00000 0.00000 0.00014 0.00014 3.06991 D21 -0.00066 0.00000 0.00005 -0.00001 0.00004 -0.00062 D22 3.13399 0.00000 -0.00002 0.00018 0.00015 3.13415 D23 0.01015 0.00000 0.00008 0.00009 0.00017 0.01033 D24 2.92008 0.00001 -0.00083 0.00010 -0.00073 2.91935 D25 -3.12571 0.00000 0.00014 -0.00006 0.00008 -3.12563 D26 -0.21577 0.00000 -0.00077 -0.00006 -0.00083 -0.21660 D27 0.03277 -0.00000 0.00002 -0.00014 -0.00012 0.03265 D28 -3.11629 0.00000 -0.00017 -0.00005 -0.00022 -3.11651 D29 -2.97430 0.00002 -0.00009 0.00015 0.00005 -2.97425 D30 -0.34220 -0.00002 -0.00037 0.00004 -0.00034 -0.34254 D31 0.17515 0.00002 0.00011 0.00005 0.00017 0.17531 D32 2.80725 -0.00003 -0.00017 -0.00005 -0.00022 2.80702 D33 0.01768 0.00000 0.00015 0.00002 0.00018 0.01786 D34 3.12810 -0.00000 0.00072 0.00031 0.00102 3.12912 D35 -3.10891 0.00000 0.00022 -0.00005 0.00017 -3.10875 D36 0.00150 0.00000 0.00078 0.00023 0.00101 0.00252 D37 -0.96907 -0.00001 -0.00241 -0.00085 -0.00326 -0.97233 D38 1.03300 -0.00001 -0.00242 -0.00080 -0.00323 1.02978 D39 -3.10530 -0.00001 -0.00243 -0.00085 -0.00328 -3.10858 D40 2.15753 -0.00001 -0.00248 -0.00077 -0.00325 2.15428 D41 -2.12358 -0.00001 -0.00249 -0.00073 -0.00322 -2.12680 D42 0.02130 -0.00001 -0.00249 -0.00078 -0.00327 0.01803 D43 3.08896 0.00001 0.00170 0.00063 0.00233 3.09129 D44 -0.10469 -0.00000 0.00198 0.00101 0.00299 -0.10170 D45 -0.02360 0.00001 0.00117 0.00037 0.00154 -0.02206 D46 3.06593 -0.00000 0.00145 0.00075 0.00220 3.06813 D47 -0.00225 0.00000 -0.00020 -0.00008 -0.00028 -0.00253 D48 -3.13223 0.00000 -0.00051 -0.00028 -0.00078 -3.13301 D49 3.13483 -0.00000 -0.00062 -0.00013 -0.00074 3.13409 D50 0.00485 -0.00000 -0.00092 -0.00032 -0.00125 0.00360 D51 -3.12565 -0.00001 -0.00150 -0.00037 -0.00186 -3.12751 D52 0.06801 -0.00000 -0.00177 -0.00075 -0.00252 0.06549 D53 0.02035 -0.00001 -0.00109 -0.00032 -0.00141 0.01895 D54 -3.06917 -0.00000 -0.00137 -0.00070 -0.00207 -3.07124 D55 3.13411 0.00001 -0.00067 0.00010 -0.00057 3.13354 D56 -0.04362 0.00001 -0.00048 -0.00003 -0.00051 -0.04413 D57 -0.01918 0.00001 -0.00036 0.00030 -0.00006 -0.01924 D58 3.08629 0.00001 -0.00017 0.00017 -0.00000 3.08629 D59 -2.14153 0.00000 0.00249 0.00074 0.00324 -2.13829 D60 2.11523 0.00001 0.00250 0.00075 0.00325 2.11848 D61 -0.02428 0.00001 0.00254 0.00082 0.00335 -0.02093 D62 1.01241 0.00001 0.00217 0.00053 0.00270 1.01511 D63 -1.01401 0.00001 0.00217 0.00054 0.00271 -1.01130 D64 3.12966 0.00001 0.00221 0.00061 0.00282 3.13248 D65 -2.96826 0.00001 -0.00070 0.00040 -0.00030 -2.96855 D66 -0.36669 -0.00002 0.00022 -0.00064 -0.00041 -0.36710 D67 0.20827 0.00001 -0.00088 0.00053 -0.00035 0.20792 D68 2.80984 -0.00002 0.00004 -0.00051 -0.00047 2.80938 D69 -0.62190 0.00000 -0.00120 0.00022 -0.00098 -0.62287 D70 -2.68769 -0.00000 -0.00119 0.00025 -0.00094 -2.68864 D71 1.53992 0.00001 -0.00122 0.00027 -0.00095 1.53897 D72 1.45053 -0.00000 -0.00121 0.00026 -0.00096 1.44957 D73 -0.61527 -0.00001 -0.00120 0.00028 -0.00092 -0.61619 D74 -2.67084 0.00000 -0.00123 0.00030 -0.00093 -2.67177 D75 -2.81346 0.00000 -0.00138 0.00031 -0.00107 -2.81453 D76 1.40393 -0.00001 -0.00137 0.00033 -0.00104 1.40289 D77 -0.65164 0.00000 -0.00139 0.00035 -0.00105 -0.65269 D78 -1.78369 0.00000 0.00108 -0.00032 0.00076 -1.78293 D79 0.37200 -0.00001 0.00098 -0.00023 0.00075 0.37276 D80 2.46481 0.00001 0.00113 -0.00028 0.00086 2.46567 D81 2.43719 -0.00001 0.00098 -0.00028 0.00070 2.43789 D82 -1.69030 -0.00002 0.00089 -0.00019 0.00069 -1.68961 D83 0.40251 0.00000 0.00104 -0.00024 0.00080 0.40330 D84 0.36585 0.00000 0.00120 -0.00034 0.00085 0.36670 D85 2.52154 -0.00001 0.00110 -0.00025 0.00085 2.52239 D86 -1.66884 0.00001 0.00125 -0.00030 0.00095 -1.66788 D87 -0.82468 -0.00002 -0.00021 -0.00010 -0.00032 -0.82500 D88 1.36017 -0.00002 0.00000 -0.00021 -0.00020 1.35996 D89 -2.97531 -0.00001 -0.00029 -0.00011 -0.00040 -2.97571 D90 0.60555 0.00000 -0.00035 0.00035 0.00000 0.60555 D91 -1.49279 0.00001 -0.00033 0.00027 -0.00006 -1.49285 D92 2.78962 0.00002 -0.00039 0.00035 -0.00004 2.78958 D93 2.60841 0.00001 -0.00036 0.00042 0.00006 2.60847 D94 0.51008 0.00002 -0.00034 0.00033 -0.00001 0.51007 D95 -1.49070 0.00003 -0.00040 0.00041 0.00001 -1.49069 D96 -1.50755 0.00001 -0.00024 0.00038 0.00014 -1.50741 D97 2.67730 0.00001 -0.00022 0.00029 0.00007 2.67737 D98 0.67652 0.00002 -0.00028 0.00037 0.00009 0.67662 D99 -2.93679 -0.00001 0.00030 0.00015 0.00045 -2.93633 D100 -0.80690 -0.00000 0.00041 0.00005 0.00046 -0.80645 D101 1.29383 -0.00001 0.00032 0.00005 0.00037 1.29420 D102 1.34594 -0.00000 0.00028 0.00014 0.00041 1.34636 D103 -2.80736 0.00001 0.00038 0.00003 0.00042 -2.80694 D104 -0.70662 -0.00001 0.00030 0.00003 0.00033 -0.70629 D105 -0.80277 -0.00002 -0.00013 0.00018 0.00005 -0.80272 D106 1.32711 -0.00001 -0.00003 0.00008 0.00006 1.32717 D107 -2.85534 -0.00002 -0.00011 0.00008 -0.00003 -2.85537 D108 2.25461 -0.00005 0.00120 -0.00008 0.00112 2.25573 D109 -1.91121 -0.00006 0.00119 -0.00009 0.00110 -1.91012 D110 0.11480 -0.00006 0.00155 -0.00016 0.00139 0.11619 D111 2.78486 -0.00000 0.00123 -0.00018 0.00105 2.78592 D112 0.65209 -0.00001 0.00107 -0.00015 0.00092 0.65302 D113 -1.43997 -0.00000 0.00096 -0.00015 0.00081 -1.43916 D114 -1.44381 0.00000 0.00119 -0.00022 0.00097 -1.44284 D115 2.70660 0.00000 0.00103 -0.00019 0.00084 2.70744 D116 0.61455 0.00001 0.00092 -0.00020 0.00072 0.61527 D117 0.70750 -0.00002 0.00118 -0.00022 0.00096 0.70846 D118 -1.42527 -0.00002 0.00102 -0.00019 0.00083 -1.42444 D119 2.76585 -0.00002 0.00091 -0.00019 0.00071 2.76657 D120 1.24387 -0.00001 0.00119 -0.00018 0.00101 1.24488 D121 -0.93079 -0.00001 0.00114 -0.00017 0.00097 -0.92982 D122 -2.93617 0.00001 0.00134 -0.00017 0.00116 -2.93500 D123 1.94976 -0.00002 0.00021 -0.00061 -0.00040 1.94936 D124 -0.14552 -0.00001 0.00032 -0.00062 -0.00030 -0.14582 D125 -2.26986 -0.00002 0.00018 -0.00060 -0.00042 -2.27028 D126 -2.22040 -0.00002 0.00034 -0.00059 -0.00026 -2.22065 D127 1.96751 -0.00001 0.00044 -0.00061 -0.00016 1.96735 D128 -0.15683 -0.00002 0.00031 -0.00059 -0.00028 -0.15711 D129 -0.18126 -0.00000 0.00044 -0.00066 -0.00022 -0.18148 D130 -2.27654 0.00000 0.00054 -0.00067 -0.00012 -2.27666 D131 1.88231 -0.00000 0.00041 -0.00065 -0.00024 1.88207 D132 1.50820 0.00002 0.00073 -0.00057 0.00017 1.50837 D133 -0.68868 0.00000 0.00061 -0.00054 0.00007 -0.68861 D134 -2.64329 0.00001 0.00056 -0.00048 0.00007 -2.64321 D135 0.95515 0.00002 -0.00001 0.00012 0.00011 0.95525 D136 3.06996 0.00001 0.00004 0.00008 0.00012 3.07008 D137 -1.07775 0.00004 0.00017 0.00006 0.00023 -1.07752 D138 -1.19050 0.00003 -0.00009 0.00005 -0.00003 -1.19053 D139 0.92432 0.00002 -0.00004 0.00002 -0.00002 0.92430 D140 3.05979 0.00005 0.00009 -0.00000 0.00009 3.05988 D141 3.02476 0.00002 -0.00009 0.00006 -0.00003 3.02473 D142 -1.14361 0.00001 -0.00004 0.00002 -0.00002 -1.14363 D143 0.99187 0.00005 0.00009 0.00000 0.00009 0.99196 D144 -2.06789 0.00000 -0.00060 0.00015 -0.00045 -2.06833 D145 -0.02279 0.00000 -0.00052 0.00014 -0.00037 -0.02316 D146 2.12446 0.00000 -0.00045 0.00015 -0.00030 2.12415 D147 -2.70512 0.00003 -0.00010 0.00006 -0.00003 -2.70516 D148 1.46385 0.00005 0.00004 0.00002 0.00006 1.46391 D149 -0.65194 0.00000 -0.00021 0.00014 -0.00006 -0.65201 D150 1.45709 0.00003 -0.00032 0.00020 -0.00013 1.45696 D151 -0.65712 0.00004 -0.00019 0.00015 -0.00004 -0.65716 D152 -2.77291 -0.00000 -0.00043 0.00028 -0.00016 -2.77307 D153 -0.57549 0.00003 -0.00024 0.00016 -0.00007 -0.57556 D154 -2.68970 0.00004 -0.00010 0.00012 0.00002 -2.68969 D155 1.47769 0.00000 -0.00035 0.00024 -0.00011 1.47758 D156 -1.38676 -0.00001 -0.00035 -0.00042 -0.00077 -1.38753 D157 0.64240 -0.00001 -0.00014 -0.00042 -0.00056 0.64184 D158 2.77709 0.00000 -0.00027 -0.00047 -0.00074 2.77636 D159 -3.00035 -0.00001 -0.00003 0.00039 0.00035 -2.99999 D160 0.42575 -0.00001 0.00112 0.00038 0.00150 0.42725 D161 -0.83907 -0.00001 0.00007 0.00037 0.00045 -0.83862 D162 2.58704 -0.00001 0.00123 0.00037 0.00159 2.58863 D163 1.20033 -0.00001 0.00008 0.00040 0.00049 1.20082 D164 -1.65675 -0.00001 0.00124 0.00040 0.00163 -1.65512 D165 1.68665 0.00000 -0.00044 0.00008 -0.00035 1.68630 D166 -0.37565 -0.00001 -0.00026 0.00003 -0.00024 -0.37588 D167 -2.54435 0.00000 -0.00041 0.00008 -0.00033 -2.54468 D168 3.10063 0.00002 0.00108 -0.00021 0.00087 3.10150 D169 -0.09470 0.00001 0.00137 0.00019 0.00155 -0.09315 D170 -1.08139 0.00002 0.00091 -0.00011 0.00080 -1.08059 D171 2.00647 0.00001 0.00119 0.00028 0.00148 2.00795 D172 1.01909 0.00002 0.00098 -0.00010 0.00088 1.01997 D173 -2.17624 0.00001 0.00126 0.00029 0.00156 -2.17468 D174 1.73148 0.00002 -0.00024 0.00073 0.00050 1.73197 D175 -0.30128 0.00002 -0.00012 0.00064 0.00052 -0.30077 D176 -2.50625 0.00002 -0.00014 0.00061 0.00047 -2.50578 D177 2.72933 -0.00006 0.00031 0.00009 0.00039 2.72973 D178 0.68062 -0.00005 0.00035 0.00011 0.00046 0.68108 D179 -1.47815 -0.00010 0.00014 0.00016 0.00030 -1.47786 D180 -2.07199 0.00003 -0.00063 0.00051 -0.00012 -2.07211 D181 -0.00413 0.00002 -0.00056 0.00056 -0.00000 -0.00414 D182 2.12020 0.00007 -0.00043 0.00043 0.00001 2.12021 D183 2.74226 0.00000 -0.00032 0.00012 -0.00020 2.74206 D184 0.50750 0.00000 -0.00013 0.00008 -0.00005 0.50745 D185 -1.70012 0.00001 -0.00020 0.00014 -0.00006 -1.70018 D186 -1.54337 -0.00005 -0.00189 -0.00080 -0.00268 -1.54605 D187 0.68315 -0.00004 -0.00192 -0.00075 -0.00267 0.68048 D188 2.89471 -0.00005 -0.00190 -0.00076 -0.00265 2.89205 D189 1.25412 0.00001 0.00022 -0.00070 -0.00049 1.25364 D190 -0.99438 -0.00008 -0.00006 -0.00070 -0.00075 -0.99513 D191 -2.84709 0.00009 0.00043 -0.00066 -0.00022 -2.84732 D192 -0.63238 -0.00002 -0.00197 -0.00211 -0.00408 -0.63646 D193 -2.91034 0.00004 -0.00183 -0.00195 -0.00379 -2.91413 D194 1.50987 -0.00008 -0.00231 -0.00201 -0.00433 1.50554 D195 -3.04265 0.00004 0.00109 -0.00005 0.00103 -3.04162 D196 -1.17470 0.00005 0.00118 -0.00006 0.00112 -1.17358 D197 1.03922 0.00004 0.00103 -0.00004 0.00099 1.04021 D198 1.72182 0.00002 -0.00014 0.00018 0.00004 1.72185 D199 -0.56600 -0.00002 -0.00016 0.00006 -0.00010 -0.56611 D200 -2.75713 -0.00003 -0.00022 0.00012 -0.00010 -2.75723 D201 2.73930 0.00002 0.00098 -0.00082 0.00016 2.73945 D202 0.46895 0.00010 0.00095 -0.00078 0.00017 0.46912 D203 -1.75103 -0.00003 0.00075 -0.00083 -0.00008 -1.75111 D204 -2.67052 0.00008 0.00145 0.00018 0.00163 -2.66889 D205 -0.46357 0.00011 0.00138 0.00035 0.00173 -0.46184 D206 1.70612 0.00010 0.00143 0.00027 0.00170 1.70782 D207 -3.02614 0.00003 -0.00140 -0.00061 -0.00201 -3.02815 D208 -0.81743 -0.00001 -0.00147 -0.00050 -0.00196 -0.81939 D209 1.46712 0.00013 -0.00125 -0.00054 -0.00179 1.46533 Item Value Threshold Converged? Maximum Force 0.000241 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.016305 0.010000 NO RMS Displacement 0.002357 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.097397 -4.287693 -4.038450 2 1 0 -1.781440 -0.675315 1.287539 3 1 0 7.462642 0.517074 3.360948 4 1 0 5.250263 0.865686 2.406550 5 1 0 6.099295 -1.571989 -0.899334 6 1 0 9.157799 -0.238879 1.585012 7 1 0 8.565469 -1.651422 2.434261 8 1 0 -5.731441 1.314510 0.951418 9 1 0 2.852421 0.885173 2.559050 10 1 0 -4.026876 -0.327020 1.367218 11 1 0 3.491531 -1.363940 2.001045 12 1 0 -4.896897 1.886979 -1.663446 13 1 0 1.878934 1.172238 -0.323066 14 1 0 -4.385067 -1.410528 -1.473889 15 1 0 4.122119 -0.703328 -0.707328 16 1 0 -4.297961 3.364196 0.215957 17 1 0 -3.178130 2.149537 0.884523 18 1 0 3.270690 3.318527 1.294962 19 1 0 1.527176 3.021001 1.541105 20 1 0 1.887917 -4.374269 -2.054491 21 1 0 1.844085 -3.273447 -0.709268 22 1 0 10.398512 -2.991168 -0.670618 23 1 0 10.258563 -1.915106 0.662565 24 1 0 -7.253144 0.096004 -0.132431 25 1 0 0.408481 0.695353 1.343373 26 1 0 1.308492 -1.556413 0.741211 27 6 0 -1.723165 -3.819250 -3.130591 28 6 0 -1.627772 -1.363106 0.469586 29 6 0 -0.750763 -2.746549 -0.901463 30 6 0 -2.026865 -2.490815 -1.399138 31 6 0 0.068791 -3.593804 -1.683274 32 6 0 7.200838 0.022667 2.430030 33 6 0 5.976677 0.220703 1.927413 34 6 0 6.445702 -1.142799 0.034740 35 6 0 7.704828 -1.402322 0.453446 36 6 0 8.515129 -2.276999 -0.427877 37 6 0 8.244762 -0.839558 1.758165 38 6 0 -5.441616 0.720786 0.072634 39 6 0 2.332452 0.493165 1.671711 40 6 0 -4.656688 -0.548659 0.499260 41 6 0 3.070576 -0.771990 1.177322 42 6 0 -4.399604 1.455980 -0.789953 43 6 0 2.563374 1.449570 0.490817 44 6 0 -3.802213 -0.853731 -0.735330 45 6 0 4.192455 -0.196689 0.260640 46 6 0 -3.627439 2.538091 -0.035291 47 6 0 2.362284 2.911119 0.844862 48 7 0 -2.576113 -2.993634 -2.507081 49 7 0 -0.465198 -4.135987 -2.798195 50 7 0 -0.529133 -2.037855 0.270542 51 7 0 -2.598210 -1.594631 -0.496365 52 7 0 5.548818 -0.360654 0.725068 53 7 0 1.347135 -3.884087 -1.355068 54 7 0 9.802986 -2.528500 0.002767 55 8 0 -7.082503 -3.221880 1.898969 56 8 0 -5.889795 -1.436037 3.224177 57 8 0 -1.177633 1.550082 -2.332411 58 8 0 1.253529 5.617466 -1.582463 59 8 0 8.086339 -2.792089 -1.460458 60 8 0 -7.761448 -0.729502 1.523919 61 8 0 -0.726607 1.706668 0.259687 62 8 0 0.079563 5.021322 0.708835 63 8 0 -3.465802 0.447871 -1.251161 64 8 0 3.915575 1.204797 0.110590 65 8 0 -6.550950 0.420083 -0.734368 66 8 0 0.984113 0.268198 2.008823 67 8 0 2.220168 -1.555803 0.364539 68 8 0 -5.445865 -1.707374 0.790370 69 8 0 -2.600567 3.106953 -0.866892 70 8 0 2.102229 3.696562 -0.352714 71 8 0 -0.211206 3.605770 -1.467918 72 15 0 -6.659365 -1.678900 1.835108 73 15 0 -1.156107 2.399462 -0.984984 74 15 0 0.764303 4.538970 -0.505330 75 1 0 -7.837854 -3.406895 1.315415 76 1 0 -6.496287 -1.172433 3.937069 77 1 0 -1.929360 0.917869 -2.288207 78 1 0 0.619400 6.350601 -1.650751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0809815 0.0299900 0.0251363 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.2383129070 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165168 A.U. after 8 cycles Convg = 0.3407D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000286374 RMS 0.000032525 Step number 107 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.17407 0.00050 0.00177 0.00242 0.00257 Eigenvalues --- 0.00283 0.00369 0.00426 0.00488 0.00577 Eigenvalues --- 0.00708 0.00797 0.00923 0.01095 0.01146 Eigenvalues --- 0.01242 0.01381 0.01506 0.01652 0.01824 Eigenvalues --- 0.01943 0.02080 0.02107 0.02232 0.02238 Eigenvalues --- 0.02288 0.02327 0.02381 0.02399 0.02588 Eigenvalues --- 0.02616 0.02632 0.02680 0.02773 0.02834 Eigenvalues --- 0.02997 0.03146 0.03262 0.03443 0.03665 Eigenvalues --- 0.03739 0.03890 0.04040 0.04110 0.04256 Eigenvalues --- 0.04470 0.04618 0.04853 0.04922 0.05011 Eigenvalues --- 0.05023 0.05158 0.05318 0.05345 0.05478 Eigenvalues --- 0.05654 0.05680 0.05722 0.05807 0.05845 Eigenvalues --- 0.06018 0.06087 0.06167 0.06301 0.06399 Eigenvalues --- 0.06647 0.07102 0.07117 0.07163 0.07651 Eigenvalues --- 0.08091 0.08324 0.08537 0.08742 0.08877 Eigenvalues --- 0.10005 0.10415 0.11066 0.11103 0.11757 Eigenvalues --- 0.11983 0.12130 0.12676 0.13368 0.14111 Eigenvalues --- 0.14341 0.14500 0.14766 0.15057 0.15249 Eigenvalues --- 0.15394 0.15596 0.15731 0.15874 0.15894 Eigenvalues --- 0.15937 0.15973 0.15998 0.16003 0.16007 Eigenvalues --- 0.16059 0.16095 0.16178 0.16528 0.16583 Eigenvalues --- 0.16862 0.16947 0.17251 0.17796 0.18073 Eigenvalues --- 0.18740 0.19152 0.19790 0.19921 0.20509 Eigenvalues --- 0.20674 0.20997 0.21246 0.21552 0.21840 Eigenvalues --- 0.21995 0.22090 0.22646 0.23100 0.23390 Eigenvalues --- 0.23500 0.23643 0.24013 0.24521 0.24823 Eigenvalues --- 0.24862 0.25009 0.25144 0.25180 0.25312 Eigenvalues --- 0.25594 0.25680 0.26297 0.26834 0.26940 Eigenvalues --- 0.27560 0.27815 0.28154 0.29095 0.29541 Eigenvalues --- 0.29926 0.33643 0.33899 0.33971 0.34062 Eigenvalues --- 0.34088 0.34132 0.34237 0.34254 0.34277 Eigenvalues --- 0.34314 0.34327 0.34390 0.34441 0.34497 Eigenvalues --- 0.34572 0.34753 0.35978 0.36493 0.37131 Eigenvalues --- 0.37946 0.38625 0.39421 0.39664 0.39995 Eigenvalues --- 0.40709 0.41523 0.42156 0.42982 0.43711 Eigenvalues --- 0.43998 0.44308 0.44690 0.47660 0.47793 Eigenvalues --- 0.48424 0.48571 0.49167 0.49905 0.50530 Eigenvalues --- 0.50849 0.50950 0.51204 0.51769 0.52322 Eigenvalues --- 0.52658 0.53071 0.53355 0.53955 0.54316 Eigenvalues --- 0.55446 0.55648 0.56312 0.56931 0.57442 Eigenvalues --- 0.59586 0.60434 0.60949 0.61160 0.61520 Eigenvalues --- 0.62301 0.65472 0.69320 0.69957 0.74585 Eigenvalues --- 0.76719 0.76819 0.77335 0.80044 0.85546 Eigenvalues --- 0.92193 0.93793 0.94024 0.95170 0.98531 Eigenvalues --- 0.99242 0.99458 1.00057 1.00681 1.00730 Eigenvalues --- 1.52812 5.12652 18.252391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.174068 Eigenvector: 1 R1 0.00944 R2 -0.00233 R3 0.01090 R4 0.01521 R5 0.00328 R6 0.00190 R7 -0.00371 R8 -0.01119 R9 0.02411 R10 0.00190 R11 -0.01173 R12 0.00499 R13 -0.00037 R14 -0.00193 R15 0.00312 R16 -0.00048 R17 -0.00657 R18 0.00359 R19 0.00068 R20 0.00047 R21 0.02171 R22 0.02427 R23 0.02947 R24 -0.00643 R25 0.01986 R26 0.04323 R27 0.00032 R28 -0.01223 R29 0.00282 R30 -0.01223 R31 -0.00686 R32 0.02742 R33 0.02451 R34 -0.00640 R35 0.03223 R36 0.00913 R37 -0.04649 R38 -0.01171 R39 -0.00828 R40 0.00780 R41 0.00890 R42 0.00676 R43 0.00961 R44 -0.00826 R45 0.01290 R46 -0.00576 R47 -0.02007 R48 0.01032 R49 0.00616 R50 0.02353 R51 -0.00746 R52 0.07480 R53 -0.02084 R54 0.01363 R55 0.00195 R56 -0.03035 R57 0.01671 R58 0.00970 R59 0.04764 R60 0.02734 R61 0.00096 R62 0.02441 R63 -0.01218 R64 -0.00377 R65 0.08324 R66 -0.05399 R67 0.02571 R68 0.01089 R69 0.03581 R70 0.01736 R71 0.00976 R72 -0.02227 R73 0.03825 R74 0.01927 R75 0.00970 R76 -0.00085 R77 0.00616 R78 -0.08263 R79 -0.01998 R80 0.00796 R81 -0.06982 R82 -0.05587 A1 0.00089 A2 0.00173 A3 -0.00189 A4 0.01175 A5 -0.01410 A6 0.00340 A7 -0.01285 A8 -0.01325 A9 0.02838 A10 0.01385 A11 0.00752 A12 -0.02142 A13 -0.00460 A14 0.03115 A15 -0.02668 A16 -0.00387 A17 -0.00258 A18 0.00656 A19 -0.01063 A20 -0.00450 A21 0.01561 A22 -0.01973 A23 0.01996 A24 -0.00015 A25 0.00307 A26 0.01317 A27 -0.01614 A28 -0.02132 A29 0.00879 A30 0.01287 A31 -0.00461 A32 0.01028 A33 0.00602 A34 -0.00289 A35 0.00450 A36 -0.01258 A37 0.00787 A38 0.00891 A39 -0.00445 A40 0.00978 A41 -0.02817 A42 0.00746 A43 -0.01801 A44 -0.02339 A45 0.04746 A46 0.01495 A47 0.00732 A48 -0.03329 A49 -0.01404 A50 -0.01891 A51 -0.00763 A52 0.01612 A53 0.02960 A54 -0.00585 A55 0.00200 A56 0.01085 A57 -0.00201 A58 0.02340 A59 -0.02993 A60 -0.00307 A61 0.00078 A62 -0.03077 A63 0.01293 A64 -0.00300 A65 -0.00661 A66 0.02884 A67 0.02234 A68 0.01820 A69 0.00113 A70 0.01010 A71 -0.01193 A72 -0.04051 A73 0.01958 A74 -0.00783 A75 -0.03044 A76 -0.06354 A77 -0.00232 A78 0.08581 A79 0.02721 A80 0.02027 A81 -0.01639 A82 -0.00783 A83 -0.02433 A84 -0.00000 A85 0.00558 A86 -0.01809 A87 -0.06083 A88 0.01017 A89 0.00503 A90 0.05385 A91 -0.00482 A92 -0.02899 A93 0.06128 A94 0.07773 A95 -0.01581 A96 -0.09045 A97 0.00046 A98 0.00655 A99 0.00687 A100 -0.00532 A101 0.02662 A102 -0.02150 A103 -0.02195 A104 -0.03465 A105 0.05899 A106 0.01700 A107 -0.00801 A108 0.03577 A109 0.01509 A110 0.02375 A111 0.00548 A112 -0.01510 A113 -0.00187 A114 0.02855 A115 0.02288 A116 -0.00180 A117 0.03431 A118 -0.01427 A119 0.04014 A120 -0.07637 A121 0.03184 A122 0.07934 A123 -0.01718 A124 -0.10767 A125 -0.02387 A126 -0.00590 A127 0.02558 A128 0.02271 A129 -0.01671 A130 -0.00417 A131 0.02536 A132 -0.06088 A133 0.03173 A134 0.04741 A135 -0.08373 A136 0.03811 A137 0.01172 A138 0.04727 A139 0.03866 A140 -0.01058 A141 0.03245 A142 -0.12541 D1 -0.02593 D2 0.03607 D3 0.02976 D4 -0.03205 D5 -0.01981 D6 0.04658 D7 0.04135 D8 0.04645 D9 -0.02372 D10 -0.01863 D11 -0.01363 D12 -0.00327 D13 0.02810 D14 0.03846 D15 0.01940 D16 0.03877 D17 -0.03192 D18 -0.01255 D19 -0.05229 D20 -0.00318 D21 -0.01190 D22 -0.02440 D23 -0.00994 D24 -0.00635 D25 0.00034 D26 0.00393 D27 0.00062 D28 -0.01777 D29 -0.07303 D30 0.02183 D31 -0.05351 D32 0.04135 D33 -0.00029 D34 0.02017 D35 -0.00865 D36 0.01181 D37 -0.03034 D38 -0.03163 D39 -0.03648 D40 -0.02199 D41 -0.02328 D42 -0.02813 D43 0.02727 D44 0.08152 D45 0.00835 D46 0.06260 D47 -0.02052 D48 -0.03142 D49 -0.00089 D50 -0.01179 D51 0.01076 D52 -0.04061 D53 -0.00831 D54 -0.05968 D55 -0.02051 D56 -0.00930 D57 -0.00934 D58 0.00188 D59 0.01935 D60 0.01858 D61 0.02785 D62 0.00762 D63 0.00685 D64 0.01612 D65 -0.04087 D66 0.04967 D67 -0.05165 D68 0.03889 D69 -0.02071 D70 -0.00106 D71 -0.02001 D72 -0.00155 D73 0.01810 D74 -0.00085 D75 0.00053 D76 0.02019 D77 0.00124 D78 0.00333 D79 -0.03827 D80 -0.00868 D81 -0.01529 D82 -0.05689 D83 -0.02730 D84 0.00871 D85 -0.03289 D86 -0.00329 D87 0.04263 D88 0.02781 D89 0.02919 D90 0.00007 D91 -0.02846 D92 -0.02419 D93 -0.02589 D94 -0.05442 D95 -0.05015 D96 -0.05253 D97 -0.08106 D98 -0.07679 D99 0.04172 D100 0.08797 D101 0.03632 D102 0.06363 D103 0.10989 D104 0.05823 D105 0.06230 D106 0.10856 D107 0.05690 D108 0.19111 D109 0.20705 D110 0.20820 D111 0.03207 D112 0.07408 D113 0.00455 D114 0.01592 D115 0.05793 D116 -0.01160 D117 0.05609 D118 0.09811 D119 0.02857 D120 0.02184 D121 0.02486 D122 -0.00873 D123 0.05198 D124 0.01023 D125 0.03401 D126 0.07391 D127 0.03216 D128 0.05594 D129 0.04981 D130 0.00806 D131 0.03184 D132 -0.06594 D133 -0.04457 D134 -0.05578 D135 -0.08739 D136 -0.08598 D137 -0.03396 D138 -0.06275 D139 -0.06134 D140 -0.00932 D141 -0.07234 D142 -0.07094 D143 -0.01891 D144 0.01537 D145 0.01929 D146 0.02825 D147 -0.08694 D148 -0.11270 D149 -0.08470 D150 -0.13586 D151 -0.16163 D152 -0.13363 D153 -0.09986 D154 -0.12562 D155 -0.09762 D156 -0.02911 D157 -0.00905 D158 -0.02573 D159 0.07774 D160 0.07985 D161 0.05275 D162 0.05486 D163 0.07114 D164 0.07325 D165 0.00564 D166 -0.00147 D167 0.02933 D168 -0.07941 D169 -0.02591 D170 -0.03405 D171 0.01946 D172 -0.07140 D173 -0.01789 D174 -0.01968 D175 -0.02984 D176 -0.00457 D177 0.03720 D178 0.06123 D179 0.00837 D180 0.04276 D181 0.06323 D182 0.09130 D183 -0.01307 D184 -0.01966 D185 -0.02985 D186 0.07978 D187 0.06841 D188 0.06448 D189 0.00366 D190 -0.02689 D191 -0.06385 D192 0.01968 D193 -0.01461 D194 0.09618 D195 -0.13219 D196 -0.15507 D197 -0.14146 D198 -0.00522 D199 -0.02479 D200 0.02450 D201 -0.13438 D202 -0.18369 D203 -0.10784 D204 -0.15314 D205 -0.14509 D206 -0.10757 D207 0.10554 D208 0.16193 D209 0.07287 Cosine: 0.130 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.86112 -0.68683 -0.55068 0.19803 0.75461 DIIS coeff's: -0.67117 -0.41995 0.64694 0.26902 -0.63992 DIIS coeff's: 0.16167 0.09829 0.09418 -0.12206 -0.10776 DIIS coeff's: 0.13007 0.03486 -0.11941 0.06898 Cosine: 0.774 > 0.500 Length: 1.656 GDIIS step was calculated using 19 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00240400 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05598 -0.00000 -0.00000 0.00000 0.00000 2.05598 R2 2.04031 0.00001 0.00001 -0.00000 0.00001 2.04032 R3 2.05241 0.00000 -0.00001 0.00001 -0.00000 2.05241 R4 2.04689 0.00000 0.00002 -0.00000 0.00001 2.04690 R5 2.04989 -0.00000 -0.00002 0.00001 -0.00001 2.04989 R6 2.09106 0.00000 0.00004 0.00001 0.00004 2.09110 R7 2.08648 -0.00000 -0.00001 -0.00001 -0.00002 2.08646 R8 2.07764 0.00000 0.00002 0.00000 0.00002 2.07766 R9 2.07991 0.00000 -0.00000 0.00002 0.00001 2.07992 R10 2.06935 -0.00000 0.00000 -0.00001 -0.00001 2.06934 R11 2.07537 0.00000 -0.00001 0.00000 -0.00000 2.07537 R12 2.06668 -0.00000 0.00000 -0.00000 0.00000 2.06668 R13 2.07679 -0.00000 0.00002 -0.00002 -0.00000 2.07679 R14 2.06596 0.00000 -0.00001 0.00001 -0.00001 2.06595 R15 2.06888 -0.00000 -0.00002 -0.00000 -0.00003 2.06885 R16 2.06593 -0.00000 -0.00001 0.00001 -0.00000 2.06592 R17 2.06915 0.00001 0.00000 0.00002 0.00002 2.06917 R18 2.06471 -0.00000 0.00002 -0.00001 0.00001 2.06472 R19 2.06511 0.00000 0.00002 -0.00001 0.00001 2.06512 R20 1.91032 0.00000 0.00002 0.00000 0.00002 1.91034 R21 1.92427 -0.00000 0.00002 0.00001 0.00002 1.92430 R22 1.91055 0.00001 -0.00001 0.00002 0.00001 1.91056 R23 1.90772 0.00000 -0.00003 0.00002 -0.00001 1.90771 R24 1.85196 -0.00000 -0.00003 0.00002 -0.00001 1.85196 R25 1.84830 -0.00000 0.00000 -0.00001 -0.00001 1.84829 R26 1.86407 -0.00001 -0.00001 -0.00001 -0.00002 1.86406 R27 2.53387 0.00000 0.00000 0.00000 0.00000 2.53388 R28 2.53060 0.00001 -0.00002 0.00000 -0.00002 2.53059 R29 2.46529 -0.00002 -0.00001 0.00001 -0.00000 2.46529 R30 2.62421 -0.00002 0.00002 0.00000 0.00002 2.62424 R31 2.63311 -0.00001 -0.00000 0.00001 0.00001 2.63312 R32 2.67297 -0.00002 0.00000 -0.00000 -0.00000 2.67297 R33 2.62186 -0.00001 0.00005 -0.00001 0.00004 2.62190 R34 2.52265 -0.00000 -0.00001 -0.00000 -0.00001 2.52264 R35 2.63519 -0.00001 0.00000 0.00000 0.00001 2.63520 R36 2.55089 -0.00001 0.00001 -0.00002 -0.00001 2.55088 R37 2.55368 0.00002 0.00005 0.00002 0.00006 2.55375 R38 2.52857 0.00000 0.00001 -0.00001 0.00000 2.52857 R39 2.85631 -0.00000 -0.00002 0.00000 -0.00002 2.85629 R40 2.65012 0.00000 -0.00003 0.00001 -0.00002 2.65010 R41 2.55502 -0.00000 -0.00006 0.00002 -0.00004 2.55499 R42 2.59980 0.00001 0.00005 0.00002 0.00007 2.59987 R43 2.80188 0.00002 0.00015 -0.00003 0.00012 2.80200 R44 2.87246 0.00000 -0.00006 0.00002 -0.00004 2.87242 R45 2.60980 0.00006 -0.00016 0.00011 -0.00005 2.60974 R46 2.32628 -0.00002 -0.00000 -0.00001 -0.00001 2.32627 R47 2.93341 -0.00001 0.00013 -0.00003 0.00010 2.93350 R48 2.90941 -0.00000 -0.00004 -0.00003 -0.00007 2.90935 R49 2.65390 -0.00001 -0.00009 0.00003 -0.00005 2.65385 R50 2.92136 0.00002 -0.00006 0.00006 0.00000 2.92137 R51 2.90462 -0.00000 -0.00007 0.00004 -0.00003 2.90458 R52 2.66061 -0.00001 0.00005 -0.00000 0.00004 2.66065 R53 2.89530 -0.00001 -0.00009 0.00006 -0.00004 2.89526 R54 2.70579 -0.00003 -0.00007 -0.00001 -0.00008 2.70570 R55 2.94573 -0.00003 -0.00014 -0.00001 -0.00015 2.94557 R56 2.67126 -0.00001 0.00003 -0.00000 0.00003 2.67129 R57 2.88870 0.00002 0.00000 0.00003 0.00003 2.88873 R58 2.73911 -0.00001 -0.00001 -0.00001 -0.00002 2.73909 R59 2.86710 -0.00001 0.00003 0.00001 0.00004 2.86714 R60 2.69439 -0.00003 0.00001 -0.00005 -0.00004 2.69435 R61 2.70941 -0.00003 0.00000 0.00001 0.00001 2.70942 R62 2.72109 0.00001 0.00010 -0.00004 0.00006 2.72115 R63 2.72691 0.00001 -0.00001 -0.00003 -0.00004 2.72687 R64 2.71447 0.00003 0.00013 0.00004 0.00016 2.71463 R65 2.71860 -0.00002 -0.00004 -0.00005 -0.00009 2.71851 R66 2.75066 0.00001 -0.00022 0.00004 -0.00018 2.75048 R67 3.02587 0.00001 0.00001 -0.00001 -0.00001 3.02586 R68 1.83734 0.00000 0.00000 0.00000 0.00000 1.83734 R69 3.03578 -0.00001 0.00005 -0.00002 0.00003 3.03581 R70 1.83754 0.00001 0.00001 0.00000 0.00001 1.83755 R71 3.01023 -0.00000 0.00011 -0.00004 0.00007 3.01030 R72 1.85803 -0.00000 -0.00009 0.00002 -0.00007 1.85796 R73 3.02516 0.00001 0.00004 -0.00001 0.00003 3.02519 R74 1.83631 0.00001 0.00003 -0.00002 0.00001 1.83633 R75 2.81105 -0.00000 0.00001 -0.00001 0.00000 2.81105 R76 2.81159 -0.00001 -0.00006 0.00000 -0.00005 2.81154 R77 2.78741 0.00001 -0.00000 0.00000 -0.00000 2.78741 R78 3.02644 0.00006 0.00005 0.00003 0.00008 3.02652 R79 3.04765 -0.00000 -0.00004 -0.00004 -0.00007 3.04758 R80 3.00162 0.00003 -0.00011 -0.00000 -0.00011 3.00151 R81 3.03608 0.00010 0.00032 -0.00002 0.00030 3.03638 R82 3.13322 -0.00003 0.00014 -0.00004 0.00009 3.13331 A1 2.02009 -0.00000 0.00001 -0.00000 0.00000 2.02009 A2 2.01352 -0.00000 0.00002 -0.00001 0.00001 2.01353 A3 2.24948 0.00000 -0.00002 0.00001 -0.00001 2.24947 A4 2.17115 -0.00000 0.00002 -0.00005 -0.00003 2.17111 A5 2.13379 0.00000 -0.00001 0.00000 -0.00000 2.13378 A6 1.97811 0.00000 -0.00000 0.00004 0.00004 1.97816 A7 2.02991 0.00001 -0.00003 0.00001 -0.00001 2.02990 A8 1.93292 -0.00000 -0.00002 -0.00000 -0.00003 1.93289 A9 2.31898 -0.00001 0.00005 -0.00001 0.00005 2.31902 A10 2.21946 -0.00001 0.00004 -0.00003 0.00001 2.21947 A11 1.83584 -0.00001 0.00002 0.00003 0.00005 1.83589 A12 2.22787 0.00001 -0.00005 -0.00000 -0.00006 2.22781 A13 2.05771 0.00000 -0.00001 0.00001 0.00001 2.05772 A14 2.14424 -0.00002 0.00004 -0.00000 0.00004 2.14428 A15 2.08120 0.00001 -0.00004 -0.00001 -0.00005 2.08115 A16 2.06590 -0.00000 -0.00002 -0.00000 -0.00002 2.06588 A17 2.06484 0.00000 0.00001 0.00001 0.00003 2.06487 A18 2.15235 -0.00000 0.00001 -0.00001 -0.00001 2.15234 A19 2.13592 -0.00000 -0.00013 -0.00001 -0.00015 2.13577 A20 2.00588 0.00000 0.00010 0.00001 0.00011 2.00599 A21 2.14102 -0.00000 0.00005 0.00001 0.00006 2.14108 A22 2.08072 0.00001 0.00001 0.00000 0.00001 2.08073 A23 2.03625 -0.00001 -0.00000 -0.00000 -0.00000 2.03625 A24 2.16620 -0.00000 -0.00001 0.00000 -0.00001 2.16619 A25 2.02428 -0.00000 0.00000 -0.00001 -0.00000 2.02428 A26 2.12415 -0.00000 0.00008 -0.00002 0.00007 2.12422 A27 2.13470 0.00001 -0.00008 0.00003 -0.00006 2.13464 A28 2.01718 0.00001 -0.00005 0.00003 -0.00001 2.01717 A29 2.15924 -0.00001 -0.00003 -0.00000 -0.00003 2.15921 A30 2.10619 -0.00000 0.00008 -0.00003 0.00005 2.10624 A31 1.82896 0.00000 0.00001 0.00003 0.00004 1.82900 A32 1.90686 0.00000 0.00013 0.00001 0.00015 1.90701 A33 1.93880 -0.00001 -0.00008 -0.00002 -0.00010 1.93870 A34 1.92610 -0.00000 -0.00009 -0.00002 -0.00012 1.92598 A35 1.93536 0.00000 0.00006 -0.00002 0.00004 1.93540 A36 1.92560 0.00000 -0.00003 0.00002 -0.00000 1.92560 A37 1.93397 0.00001 -0.00001 -0.00001 -0.00001 1.93396 A38 1.94804 -0.00001 -0.00002 -0.00001 -0.00003 1.94802 A39 1.94626 0.00000 0.00006 -0.00001 0.00005 1.94631 A40 1.77446 0.00001 -0.00007 0.00004 -0.00003 1.77443 A41 1.96303 -0.00001 -0.00003 0.00001 -0.00002 1.96300 A42 1.89116 -0.00000 0.00007 -0.00002 0.00004 1.89121 A43 1.90047 -0.00002 -0.00003 0.00004 0.00001 1.90048 A44 1.90371 0.00001 0.00009 -0.00001 0.00007 1.90378 A45 1.89263 -0.00000 -0.00009 0.00009 -0.00000 1.89263 A46 1.76378 -0.00001 0.00005 -0.00002 0.00004 1.76382 A47 1.98566 0.00002 0.00004 -0.00010 -0.00005 1.98560 A48 2.01225 -0.00001 -0.00005 -0.00000 -0.00006 2.01220 A49 1.92106 0.00001 -0.00003 -0.00002 -0.00005 1.92101 A50 1.93717 0.00001 0.00005 0.00002 0.00007 1.93724 A51 1.89615 0.00001 0.00007 -0.00000 0.00007 1.89622 A52 1.79608 -0.00001 -0.00010 0.00006 -0.00004 1.79604 A53 2.02525 -0.00002 -0.00006 -0.00004 -0.00009 2.02516 A54 1.88607 0.00001 0.00006 -0.00002 0.00004 1.88612 A55 1.96520 -0.00001 0.00004 -0.00001 0.00002 1.96522 A56 1.94350 0.00000 0.00004 0.00004 0.00008 1.94358 A57 1.94227 0.00000 -0.00003 -0.00002 -0.00005 1.94222 A58 1.80253 -0.00000 0.00004 0.00002 0.00005 1.80258 A59 1.92882 0.00003 -0.00005 -0.00004 -0.00009 1.92873 A60 1.87495 -0.00002 -0.00003 0.00002 -0.00001 1.87494 A61 1.90490 -0.00001 0.00015 -0.00009 0.00006 1.90497 A62 1.92306 -0.00000 -0.00005 0.00002 -0.00003 1.92302 A63 1.88904 -0.00000 -0.00002 0.00004 0.00001 1.88905 A64 1.98594 -0.00001 -0.00009 0.00002 -0.00007 1.98587 A65 1.85686 0.00000 0.00000 0.00004 0.00004 1.85690 A66 1.90075 0.00003 0.00001 -0.00001 -0.00000 1.90075 A67 1.89482 -0.00002 0.00005 -0.00003 0.00001 1.89483 A68 1.91067 0.00000 0.00004 -0.00005 -0.00001 1.91066 A69 1.92818 0.00001 -0.00001 0.00002 0.00001 1.92819 A70 1.98254 0.00004 -0.00014 0.00004 -0.00010 1.98244 A71 1.81372 0.00000 0.00011 0.00001 0.00012 1.81384 A72 1.93189 -0.00004 -0.00004 0.00001 -0.00003 1.93186 A73 1.92671 0.00001 0.00001 -0.00003 -0.00002 1.92669 A74 1.87246 0.00001 -0.00002 0.00000 -0.00001 1.87245 A75 1.92082 -0.00000 -0.00009 -0.00001 -0.00010 1.92072 A76 2.02297 -0.00003 0.00002 -0.00001 0.00001 2.02298 A77 1.81210 0.00001 0.00001 0.00003 0.00004 1.81214 A78 1.90776 0.00001 0.00007 0.00002 0.00008 1.90784 A79 1.87854 -0.00000 0.00009 -0.00001 0.00008 1.87862 A80 1.86749 -0.00001 -0.00007 0.00004 -0.00003 1.86746 A81 1.92492 0.00000 -0.00012 -0.00002 -0.00013 1.92478 A82 2.03229 0.00001 -0.00001 0.00003 0.00002 2.03230 A83 1.85750 -0.00000 -0.00000 -0.00002 -0.00002 1.85748 A84 1.90251 0.00000 0.00010 -0.00002 0.00008 1.90259 A85 1.90368 0.00001 0.00000 -0.00001 -0.00001 1.90367 A86 1.91618 -0.00005 0.00003 0.00002 0.00004 1.91623 A87 1.84610 -0.00002 0.00001 -0.00000 0.00001 1.84611 A88 1.95066 0.00003 -0.00002 -0.00002 -0.00004 1.95062 A89 1.91029 0.00000 -0.00001 0.00002 0.00001 1.91030 A90 1.93382 0.00003 -0.00001 -0.00000 -0.00001 1.93381 A91 1.91283 -0.00000 -0.00003 -0.00001 -0.00004 1.91279 A92 1.92318 -0.00005 -0.00009 0.00001 -0.00008 1.92311 A93 1.86112 -0.00002 0.00003 0.00005 0.00008 1.86120 A94 1.92497 0.00004 -0.00003 0.00002 -0.00001 1.92496 A95 1.91070 -0.00000 0.00010 -0.00005 0.00005 1.91075 A96 1.92997 0.00003 0.00003 -0.00002 0.00001 1.92997 A97 1.93492 -0.00000 -0.00001 0.00001 0.00001 1.93493 A98 2.07330 -0.00001 0.00003 -0.00002 0.00001 2.07331 A99 1.83232 0.00000 0.00001 -0.00002 -0.00001 1.83231 A100 1.84538 0.00000 -0.00000 -0.00005 -0.00005 1.84533 A101 2.23524 -0.00001 0.00015 0.00003 0.00018 2.23542 A102 2.17519 0.00001 -0.00026 0.00004 -0.00021 2.17497 A103 2.05668 -0.00000 -0.00005 -0.00000 -0.00005 2.05663 A104 2.11251 0.00002 0.00005 0.00006 0.00010 2.11261 A105 2.11283 -0.00002 0.00004 -0.00002 0.00002 2.11285 A106 2.05840 0.00001 -0.00008 -0.00004 -0.00012 2.05827 A107 2.02882 -0.00000 -0.00016 -0.00003 -0.00019 2.02862 A108 2.07931 -0.00002 -0.00012 -0.00004 -0.00016 2.07915 A109 2.03482 -0.00000 0.00001 0.00004 0.00007 2.03489 A110 2.00969 -0.00001 0.00005 0.00003 0.00010 2.00979 A111 2.11061 -0.00000 0.00008 0.00000 0.00010 2.11071 A112 1.94414 0.00000 -0.00005 0.00004 -0.00000 1.94414 A113 1.95640 -0.00000 -0.00013 0.00000 -0.00012 1.95628 A114 1.89142 -0.00000 0.00003 0.00003 0.00006 1.89148 A115 1.93493 -0.00000 0.00015 0.00014 0.00028 1.93521 A116 1.94355 -0.00001 -0.00007 0.00002 -0.00004 1.94351 A117 1.89911 0.00001 0.00014 0.00002 0.00016 1.89926 A118 1.85859 0.00001 0.00008 0.00001 0.00010 1.85869 A119 1.90809 -0.00000 -0.00004 0.00007 0.00002 1.90811 A120 1.91431 0.00002 -0.00000 -0.00000 -0.00001 1.91430 A121 2.13633 -0.00001 -0.00005 -0.00003 -0.00007 2.13626 A122 2.10385 0.00029 0.00014 0.00004 0.00018 2.10404 A123 2.11264 0.00013 0.00008 -0.00006 0.00002 2.11267 A124 2.20696 0.00020 -0.00001 0.00004 0.00004 2.20700 A125 1.81088 0.00000 0.00004 -0.00002 0.00002 1.81090 A126 2.01261 0.00001 0.00007 0.00001 0.00008 2.01268 A127 1.78147 -0.00001 -0.00004 -0.00002 -0.00006 1.78141 A128 2.02563 -0.00000 -0.00007 -0.00000 -0.00008 2.02555 A129 1.77600 0.00000 0.00007 0.00001 0.00008 1.77608 A130 2.02223 -0.00000 -0.00005 0.00002 -0.00003 2.02220 A131 2.05245 -0.00001 0.00010 -0.00007 0.00003 2.05248 A132 1.85850 0.00001 -0.00005 0.00005 0.00001 1.85851 A133 1.72546 0.00001 -0.00011 0.00006 -0.00005 1.72540 A134 1.98402 0.00006 0.00008 0.00001 0.00009 1.98411 A135 2.01673 0.00007 0.00011 -0.00002 0.00009 2.01682 A136 1.79198 -0.00016 -0.00019 -0.00002 -0.00021 1.79177 A137 2.06623 -0.00000 0.00028 0.00001 0.00029 2.06652 A138 1.73608 -0.00013 -0.00029 -0.00016 -0.00045 1.73563 A139 1.73996 -0.00002 -0.00014 0.00023 0.00009 1.74005 A140 2.07757 0.00005 -0.00007 0.00005 -0.00002 2.07755 A141 1.97014 -0.00004 -0.00016 -0.00007 -0.00023 1.96991 A142 1.82643 0.00014 0.00038 -0.00003 0.00035 1.82678 D1 3.12508 0.00000 0.00003 0.00000 0.00003 3.12512 D2 -0.03169 -0.00001 0.00005 0.00004 0.00009 -0.03160 D3 -3.14114 -0.00000 0.00001 0.00000 0.00001 -3.14113 D4 0.01558 0.00001 -0.00001 -0.00004 -0.00005 0.01554 D5 -3.10504 0.00000 -0.00041 0.00021 -0.00020 -3.10524 D6 0.01899 -0.00000 0.00009 -0.00001 0.00008 0.01906 D7 3.10534 -0.00001 0.00036 -0.00020 0.00016 3.10550 D8 0.20703 -0.00002 0.00089 -0.00032 0.00057 0.20760 D9 -0.01911 -0.00000 -0.00013 0.00001 -0.00011 -0.01922 D10 -2.91742 -0.00001 0.00041 -0.00011 0.00030 -2.91712 D11 0.04389 0.00000 -0.00004 -0.00012 -0.00016 0.04373 D12 -3.09210 0.00000 -0.00011 -0.00006 -0.00017 -3.09228 D13 3.13645 -0.00001 0.00001 -0.00005 -0.00004 3.13641 D14 0.00046 -0.00001 -0.00006 0.00001 -0.00006 0.00041 D15 -0.05802 -0.00000 0.00008 0.00011 0.00019 -0.05783 D16 3.09144 -0.00001 0.00025 0.00007 0.00031 3.09176 D17 -3.13704 0.00001 0.00002 0.00003 0.00005 -3.13699 D18 0.01242 0.00000 0.00019 -0.00002 0.00017 0.01259 D19 -0.01170 0.00001 -0.00001 0.00000 -0.00001 -0.01171 D20 3.06991 -0.00000 0.00005 0.00008 0.00013 3.07004 D21 -0.00062 0.00000 -0.00002 0.00004 0.00002 -0.00060 D22 3.13415 0.00000 0.00007 -0.00003 0.00004 3.13419 D23 0.01033 0.00000 0.00011 -0.00001 0.00010 0.01042 D24 2.91935 0.00001 -0.00033 0.00010 -0.00023 2.91913 D25 -3.12563 0.00000 0.00003 0.00005 0.00008 -3.12555 D26 -0.21660 0.00001 -0.00040 0.00016 -0.00024 -0.21684 D27 0.03265 -0.00000 -0.00006 -0.00005 -0.00010 0.03255 D28 -3.11651 0.00000 -0.00022 -0.00000 -0.00022 -3.11673 D29 -2.97425 0.00002 0.00012 0.00014 0.00026 -2.97399 D30 -0.34254 -0.00002 -0.00064 -0.00009 -0.00073 -0.34327 D31 0.17531 0.00001 0.00029 0.00010 0.00039 0.17570 D32 2.80702 -0.00002 -0.00047 -0.00014 -0.00061 2.80642 D33 0.01786 -0.00000 0.00007 0.00002 0.00009 0.01795 D34 3.12912 -0.00000 0.00072 0.00025 0.00097 3.13009 D35 -3.10875 0.00000 0.00001 -0.00005 -0.00003 -3.10878 D36 0.00252 -0.00000 0.00066 0.00018 0.00085 0.00336 D37 -0.97233 -0.00000 -0.00221 -0.00052 -0.00273 -0.97506 D38 1.02978 -0.00000 -0.00217 -0.00049 -0.00266 1.02712 D39 -3.10858 0.00000 -0.00218 -0.00051 -0.00269 -3.11127 D40 2.15428 -0.00000 -0.00215 -0.00045 -0.00260 2.15168 D41 -2.12680 -0.00000 -0.00212 -0.00042 -0.00254 -2.12933 D42 0.01803 -0.00000 -0.00212 -0.00044 -0.00257 0.01547 D43 3.09129 0.00000 0.00151 0.00034 0.00185 3.09313 D44 -0.10170 -0.00001 0.00234 0.00115 0.00349 -0.09821 D45 -0.02206 0.00000 0.00090 0.00013 0.00103 -0.02103 D46 3.06813 -0.00001 0.00174 0.00094 0.00267 3.07081 D47 -0.00253 0.00000 -0.00027 0.00002 -0.00025 -0.00278 D48 -3.13301 0.00000 -0.00072 -0.00010 -0.00082 -3.13383 D49 3.13409 -0.00000 -0.00055 -0.00009 -0.00064 3.13345 D50 0.00360 0.00000 -0.00100 -0.00020 -0.00121 0.00239 D51 -3.12751 -0.00001 -0.00099 -0.00022 -0.00122 -3.12872 D52 0.06549 0.00000 -0.00183 -0.00103 -0.00286 0.06263 D53 0.01895 -0.00000 -0.00072 -0.00012 -0.00084 0.01811 D54 -3.07124 0.00000 -0.00155 -0.00093 -0.00248 -3.07372 D55 3.13354 0.00001 0.00026 -0.00016 0.00010 3.13364 D56 -0.04413 0.00001 0.00030 -0.00005 0.00025 -0.04387 D57 -0.01924 0.00001 0.00072 -0.00005 0.00067 -0.01856 D58 3.08629 0.00001 0.00076 0.00007 0.00083 3.08711 D59 -2.13829 -0.00000 0.00217 0.00043 0.00260 -2.13569 D60 2.11848 0.00000 0.00217 0.00042 0.00259 2.12107 D61 -0.02093 0.00000 0.00227 0.00045 0.00272 -0.01821 D62 1.01511 0.00000 0.00168 0.00031 0.00200 1.01711 D63 -1.01130 0.00000 0.00168 0.00030 0.00199 -1.00931 D64 3.13248 0.00000 0.00178 0.00033 0.00211 3.13459 D65 -2.96855 0.00001 -0.00047 0.00005 -0.00042 -2.96897 D66 -0.36710 -0.00002 -0.00009 0.00021 0.00012 -0.36698 D67 0.20792 0.00001 -0.00051 -0.00006 -0.00057 0.20736 D68 2.80938 -0.00002 -0.00012 0.00010 -0.00003 2.80935 D69 -0.62287 0.00000 -0.00026 0.00026 0.00001 -0.62287 D70 -2.68864 -0.00000 -0.00025 0.00022 -0.00003 -2.68867 D71 1.53897 0.00001 -0.00022 0.00022 -0.00001 1.53896 D72 1.44957 0.00000 -0.00033 0.00028 -0.00005 1.44952 D73 -0.61619 -0.00000 -0.00032 0.00023 -0.00009 -0.61628 D74 -2.67177 0.00001 -0.00030 0.00023 -0.00007 -2.67184 D75 -2.81453 -0.00000 -0.00031 0.00027 -0.00003 -2.81456 D76 1.40289 -0.00001 -0.00029 0.00023 -0.00007 1.40283 D77 -0.65269 0.00000 -0.00027 0.00023 -0.00005 -0.65274 D78 -1.78293 0.00000 0.00031 -0.00012 0.00019 -1.78274 D79 0.37276 -0.00002 0.00030 -0.00015 0.00014 0.37290 D80 2.46567 0.00001 0.00026 -0.00013 0.00012 2.46579 D81 2.43789 -0.00000 0.00037 -0.00013 0.00024 2.43812 D82 -1.68961 -0.00002 0.00036 -0.00016 0.00019 -1.68942 D83 0.40330 -0.00000 0.00032 -0.00015 0.00017 0.40347 D84 0.36670 0.00000 0.00041 -0.00015 0.00026 0.36696 D85 2.52239 -0.00002 0.00040 -0.00018 0.00022 2.52261 D86 -1.66788 0.00001 0.00036 -0.00017 0.00020 -1.66769 D87 -0.82500 -0.00002 -0.00022 -0.00012 -0.00034 -0.82533 D88 1.35996 -0.00001 -0.00021 -0.00013 -0.00034 1.35963 D89 -2.97571 -0.00001 -0.00027 -0.00009 -0.00036 -2.97607 D90 0.60555 0.00000 0.00020 0.00002 0.00022 0.60576 D91 -1.49285 0.00001 0.00011 -0.00004 0.00007 -1.49278 D92 2.78958 0.00002 0.00015 -0.00005 0.00010 2.78968 D93 2.60847 0.00001 0.00031 0.00001 0.00032 2.60879 D94 0.51007 0.00002 0.00022 -0.00004 0.00018 0.51024 D95 -1.49069 0.00003 0.00026 -0.00006 0.00020 -1.49049 D96 -1.50741 0.00001 0.00031 -0.00006 0.00025 -1.50717 D97 2.67737 0.00001 0.00022 -0.00011 0.00010 2.67748 D98 0.67662 0.00003 0.00026 -0.00013 0.00013 0.67675 D99 -2.93633 -0.00002 0.00040 0.00007 0.00047 -2.93586 D100 -0.80645 0.00000 0.00039 0.00001 0.00040 -0.80604 D101 1.29420 -0.00002 0.00034 0.00005 0.00039 1.29459 D102 1.34636 -0.00000 0.00037 0.00004 0.00041 1.34677 D103 -2.80694 0.00002 0.00037 -0.00002 0.00035 -2.80660 D104 -0.70629 -0.00000 0.00031 0.00003 0.00033 -0.70596 D105 -0.80272 -0.00001 0.00031 0.00017 0.00048 -0.80223 D106 1.32717 0.00001 0.00031 0.00011 0.00042 1.32759 D107 -2.85537 -0.00001 0.00025 0.00016 0.00041 -2.85496 D108 2.25573 -0.00006 0.00026 -0.00027 -0.00001 2.25572 D109 -1.91012 -0.00007 0.00019 -0.00022 -0.00003 -1.91015 D110 0.11619 -0.00007 0.00025 -0.00031 -0.00007 0.11612 D111 2.78592 -0.00001 0.00037 -0.00023 0.00013 2.78605 D112 0.65302 -0.00000 0.00037 -0.00021 0.00016 0.65318 D113 -1.43916 -0.00000 0.00027 -0.00025 0.00003 -1.43913 D114 -1.44284 0.00000 0.00030 -0.00021 0.00009 -1.44275 D115 2.70744 0.00001 0.00031 -0.00019 0.00012 2.70756 D116 0.61527 0.00001 0.00021 -0.00022 -0.00002 0.61525 D117 0.70846 -0.00002 0.00021 -0.00023 -0.00002 0.70844 D118 -1.42444 -0.00002 0.00021 -0.00021 0.00001 -1.42443 D119 2.76657 -0.00001 0.00012 -0.00024 -0.00012 2.76644 D120 1.24488 -0.00001 -0.00004 -0.00021 -0.00025 1.24463 D121 -0.92982 -0.00002 -0.00002 -0.00015 -0.00018 -0.93000 D122 -2.93500 0.00000 0.00010 -0.00020 -0.00010 -2.93511 D123 1.94936 -0.00001 -0.00065 0.00006 -0.00059 1.94877 D124 -0.14582 -0.00001 -0.00062 0.00001 -0.00061 -0.14643 D125 -2.27028 -0.00002 -0.00074 0.00003 -0.00071 -2.27099 D126 -2.22065 -0.00002 -0.00056 0.00007 -0.00048 -2.22114 D127 1.96735 -0.00002 -0.00053 0.00002 -0.00051 1.96684 D128 -0.15711 -0.00003 -0.00065 0.00004 -0.00061 -0.15771 D129 -0.18148 -0.00000 -0.00061 0.00005 -0.00057 -0.18204 D130 -2.27666 0.00000 -0.00058 -0.00001 -0.00059 -2.27725 D131 1.88207 -0.00001 -0.00070 0.00001 -0.00069 1.88138 D132 1.50837 0.00001 -0.00022 0.00000 -0.00022 1.50815 D133 -0.68861 0.00000 -0.00021 0.00007 -0.00015 -0.68876 D134 -2.64321 0.00000 -0.00022 0.00006 -0.00016 -2.64337 D135 0.95525 0.00001 0.00013 -0.00017 -0.00005 0.95521 D136 3.07008 0.00000 0.00013 -0.00019 -0.00006 3.07003 D137 -1.07752 0.00005 0.00010 -0.00018 -0.00008 -1.07760 D138 -1.19053 0.00003 0.00003 -0.00008 -0.00005 -1.19059 D139 0.92430 0.00002 0.00003 -0.00009 -0.00006 0.92423 D140 3.05988 0.00007 -0.00000 -0.00009 -0.00009 3.05979 D141 3.02473 0.00002 0.00007 -0.00013 -0.00006 3.02467 D142 -1.14363 0.00001 0.00008 -0.00014 -0.00006 -1.14369 D143 0.99196 0.00006 0.00004 -0.00013 -0.00009 0.99187 D144 -2.06833 0.00002 -0.00039 0.00008 -0.00030 -2.06864 D145 -0.02316 0.00001 -0.00022 0.00001 -0.00020 -0.02336 D146 2.12415 0.00001 -0.00032 0.00005 -0.00027 2.12388 D147 -2.70516 0.00004 -0.00041 0.00001 -0.00040 -2.70555 D148 1.46391 0.00005 -0.00029 -0.00000 -0.00029 1.46361 D149 -0.65201 0.00001 -0.00041 0.00006 -0.00035 -0.65236 D150 1.45696 0.00003 -0.00040 0.00006 -0.00034 1.45662 D151 -0.65716 0.00005 -0.00028 0.00005 -0.00024 -0.65740 D152 -2.77307 0.00000 -0.00040 0.00011 -0.00029 -2.77337 D153 -0.57556 0.00003 -0.00042 0.00001 -0.00041 -0.57598 D154 -2.68969 0.00004 -0.00030 -0.00000 -0.00031 -2.68999 D155 1.47758 -0.00000 -0.00042 0.00006 -0.00036 1.47722 D156 -1.38753 0.00001 -0.00087 0.00004 -0.00083 -1.38837 D157 0.64184 -0.00001 -0.00076 0.00002 -0.00074 0.64110 D158 2.77636 0.00002 -0.00089 0.00008 -0.00081 2.77555 D159 -2.99999 -0.00000 0.00038 0.00015 0.00053 -2.99947 D160 0.42725 -0.00002 0.00096 0.00002 0.00097 0.42823 D161 -0.83862 -0.00001 0.00039 0.00011 0.00050 -0.83812 D162 2.58863 -0.00002 0.00097 -0.00002 0.00095 2.58958 D163 1.20082 -0.00001 0.00046 0.00015 0.00061 1.20143 D164 -1.65512 -0.00002 0.00104 0.00002 0.00106 -1.65406 D165 1.68630 0.00000 -0.00004 0.00011 0.00007 1.68637 D166 -0.37588 -0.00001 -0.00002 0.00014 0.00012 -0.37576 D167 -2.54468 0.00001 -0.00008 0.00012 0.00004 -2.54464 D168 3.10150 0.00002 0.00052 0.00028 0.00081 3.10231 D169 -0.09315 0.00001 0.00138 0.00112 0.00250 -0.09065 D170 -1.08059 0.00002 0.00058 0.00031 0.00089 -1.07970 D171 2.00795 0.00001 0.00144 0.00115 0.00259 2.01053 D172 1.01997 0.00002 0.00065 0.00029 0.00094 1.02091 D173 -2.17468 0.00001 0.00151 0.00113 0.00264 -2.17204 D174 1.73197 0.00002 0.00093 -0.00007 0.00087 1.73284 D175 -0.30077 0.00002 0.00089 -0.00004 0.00085 -0.29992 D176 -2.50578 0.00001 0.00084 -0.00005 0.00079 -2.50498 D177 2.72973 -0.00006 0.00015 -0.00008 0.00006 2.72979 D178 0.68108 -0.00006 0.00014 -0.00008 0.00006 0.68114 D179 -1.47786 -0.00012 0.00018 -0.00006 0.00012 -1.47774 D180 -2.07211 0.00006 -0.00035 0.00032 -0.00004 -2.07215 D181 -0.00414 0.00005 -0.00033 0.00031 -0.00002 -0.00415 D182 2.12021 0.00011 -0.00028 0.00029 0.00000 2.12022 D183 2.74206 0.00000 -0.00019 0.00002 -0.00017 2.74189 D184 0.50745 0.00000 -0.00018 0.00004 -0.00014 0.50731 D185 -1.70018 0.00000 -0.00012 0.00002 -0.00010 -1.70028 D186 -1.54605 -0.00005 -0.00143 -0.00061 -0.00205 -1.54810 D187 0.68048 -0.00004 -0.00136 -0.00062 -0.00198 0.67850 D188 2.89205 -0.00004 -0.00142 -0.00059 -0.00201 2.89004 D189 1.25364 0.00001 -0.00026 0.00040 0.00014 1.25377 D190 -0.99513 -0.00007 -0.00040 0.00039 -0.00001 -0.99515 D191 -2.84732 0.00009 -0.00015 0.00038 0.00023 -2.84709 D192 -0.63646 -0.00001 -0.00529 -0.00113 -0.00642 -0.64288 D193 -2.91413 0.00004 -0.00514 -0.00107 -0.00620 -2.92033 D194 1.50554 -0.00008 -0.00544 -0.00105 -0.00648 1.49906 D195 -3.04162 0.00004 0.00072 0.00029 0.00100 -3.04061 D196 -1.17358 0.00004 0.00076 0.00027 0.00103 -1.17255 D197 1.04021 0.00003 0.00069 0.00028 0.00097 1.04118 D198 1.72185 0.00001 -0.00002 -0.00009 -0.00012 1.72174 D199 -0.56611 -0.00003 -0.00018 -0.00005 -0.00023 -0.56633 D200 -2.75723 -0.00004 -0.00023 -0.00002 -0.00024 -2.75747 D201 2.73945 0.00002 0.00031 -0.00035 -0.00004 2.73941 D202 0.46912 0.00010 0.00023 -0.00025 -0.00002 0.46909 D203 -1.75111 -0.00001 0.00016 -0.00017 -0.00000 -1.75111 D204 -2.66889 0.00006 0.00056 0.00026 0.00083 -2.66807 D205 -0.46184 0.00010 0.00067 0.00020 0.00087 -0.46096 D206 1.70782 0.00009 0.00069 0.00019 0.00089 1.70871 D207 -3.02815 0.00006 -0.00093 -0.00028 -0.00121 -3.02937 D208 -0.81939 0.00002 -0.00076 -0.00017 -0.00093 -0.82032 D209 1.46533 0.00017 -0.00067 -0.00017 -0.00084 1.46449 Item Value Threshold Converged? Maximum Force 0.000286 0.002500 YES RMS Force 0.000033 0.001667 YES Maximum Displacement 0.015582 0.010000 NO RMS Displacement 0.002405 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.097593 -4.285432 -4.039600 2 1 0 -1.782961 -0.676616 1.288866 3 1 0 7.461819 0.516085 3.362166 4 1 0 5.247959 0.860176 2.409943 5 1 0 6.099637 -1.573897 -0.898077 6 1 0 9.157021 -0.231524 1.581251 7 1 0 8.571898 -1.646122 2.432147 8 1 0 -5.731925 1.315907 0.950442 9 1 0 2.852352 0.883788 2.559631 10 1 0 -4.027931 -0.325990 1.367079 11 1 0 3.490537 -1.365926 2.002593 12 1 0 -4.896446 1.887737 -1.664191 13 1 0 1.878401 1.170101 -0.322409 14 1 0 -4.385825 -1.410040 -1.473880 15 1 0 4.121930 -0.706982 -0.705814 16 1 0 -4.297416 3.364847 0.215276 17 1 0 -3.178347 2.149716 0.884266 18 1 0 3.271784 3.316024 1.294770 19 1 0 1.528116 3.019663 1.541092 20 1 0 1.886725 -4.374446 -2.054194 21 1 0 1.842890 -3.274300 -0.708473 22 1 0 10.401501 -2.985825 -0.672451 23 1 0 10.260980 -1.909059 0.660152 24 1 0 -7.253605 0.097213 -0.133659 25 1 0 0.408281 0.694122 1.344130 26 1 0 1.307559 -1.558001 0.742825 27 6 0 -1.723609 -3.817679 -3.131283 28 6 0 -1.629067 -1.363810 0.470444 29 6 0 -0.751792 -2.746592 -0.901108 30 6 0 -2.027670 -2.490304 -1.399081 31 6 0 0.067809 -3.593645 -1.683086 32 6 0 7.200804 0.022555 2.430562 33 6 0 5.975744 0.217992 1.929117 34 6 0 6.446126 -1.143722 0.035508 35 6 0 7.706117 -1.400715 0.453111 36 6 0 8.517153 -2.274491 -0.428537 37 6 0 8.246649 -0.835654 1.756564 38 6 0 -5.442050 0.721887 0.071862 39 6 0 2.332244 0.491549 1.672466 40 6 0 -4.657563 -0.547714 0.499017 41 6 0 3.069943 -0.774069 1.178622 42 6 0 -4.399575 1.456559 -0.790545 43 6 0 2.563300 1.447335 0.491120 44 6 0 -3.802929 -0.853311 -0.735309 45 6 0 4.192035 -0.199643 0.261787 46 6 0 -3.627192 2.538424 -0.035721 47 6 0 2.363090 2.909117 0.844788 48 7 0 -2.576613 -2.992291 -2.507545 49 7 0 -0.465867 -4.134950 -2.798579 50 7 0 -0.530473 -2.038638 0.271427 51 7 0 -2.599249 -1.594619 -0.495954 52 7 0 5.548262 -0.363352 0.726642 53 7 0 1.345900 -3.884726 -1.354464 54 7 0 9.805823 -2.523493 0.001038 55 8 0 -7.083640 -3.219795 1.900056 56 8 0 -5.891570 -1.432395 3.223794 57 8 0 -1.177275 1.549278 -2.332277 58 8 0 1.256598 5.615132 -1.583115 59 8 0 8.088308 -2.790742 -1.460506 60 8 0 -7.763055 -0.727845 1.522605 61 8 0 -0.726374 1.705998 0.259866 62 8 0 0.081684 5.020554 0.708380 63 8 0 -3.466036 0.448081 -1.251442 64 8 0 3.915213 1.201803 0.110440 65 8 0 -6.551209 0.421274 -0.735365 66 8 0 0.983832 0.267090 2.009722 67 8 0 2.219203 -1.557818 0.366097 68 8 0 -5.447228 -1.706026 0.790194 69 8 0 -2.599838 3.106740 -0.867015 70 8 0 2.103452 3.694346 -0.352901 71 8 0 -0.210468 3.604991 -1.467993 72 15 0 -6.660861 -1.676779 1.834821 73 15 0 -1.155641 2.398758 -0.984871 74 15 0 0.766080 4.537489 -0.505694 75 1 0 -7.838949 -3.405503 1.316663 76 1 0 -6.498088 -1.166493 3.935815 77 1 0 -1.929176 0.917322 -2.288180 78 1 0 0.620565 6.346174 -1.656077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810231 0.0299810 0.0251348 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.2201398523 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165235 A.U. after 7 cycles Convg = 0.8021D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000230532 RMS 0.000027774 Step number 108 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.75D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.26112 0.00051 0.00182 0.00215 0.00262 Eigenvalues --- 0.00275 0.00336 0.00418 0.00451 0.00568 Eigenvalues --- 0.00683 0.00794 0.00916 0.01094 0.01104 Eigenvalues --- 0.01197 0.01322 0.01536 0.01616 0.01821 Eigenvalues --- 0.01941 0.02085 0.02100 0.02232 0.02242 Eigenvalues --- 0.02294 0.02327 0.02385 0.02409 0.02578 Eigenvalues --- 0.02613 0.02629 0.02674 0.02759 0.02850 Eigenvalues --- 0.02890 0.03156 0.03265 0.03413 0.03669 Eigenvalues --- 0.03739 0.03888 0.04018 0.04118 0.04262 Eigenvalues --- 0.04467 0.04621 0.04854 0.04905 0.05012 Eigenvalues --- 0.05023 0.05175 0.05250 0.05322 0.05456 Eigenvalues --- 0.05648 0.05675 0.05724 0.05804 0.05841 Eigenvalues --- 0.06005 0.06075 0.06168 0.06321 0.06381 Eigenvalues --- 0.06638 0.07011 0.07113 0.07143 0.07652 Eigenvalues --- 0.08106 0.08334 0.08535 0.08734 0.08847 Eigenvalues --- 0.10004 0.10413 0.11064 0.11096 0.11782 Eigenvalues --- 0.11984 0.12133 0.12670 0.13364 0.14101 Eigenvalues --- 0.14390 0.14502 0.14745 0.15073 0.15259 Eigenvalues --- 0.15387 0.15599 0.15724 0.15868 0.15906 Eigenvalues --- 0.15940 0.15973 0.15986 0.16000 0.16004 Eigenvalues --- 0.16071 0.16097 0.16191 0.16513 0.16590 Eigenvalues --- 0.16830 0.17061 0.17289 0.17739 0.18113 Eigenvalues --- 0.18759 0.19110 0.19839 0.19892 0.20537 Eigenvalues --- 0.20676 0.21000 0.21226 0.21550 0.21852 Eigenvalues --- 0.21987 0.22072 0.22578 0.23042 0.23375 Eigenvalues --- 0.23504 0.23633 0.24022 0.24531 0.24830 Eigenvalues --- 0.24868 0.25015 0.25135 0.25199 0.25326 Eigenvalues --- 0.25586 0.25667 0.26284 0.26703 0.26954 Eigenvalues --- 0.27580 0.27809 0.28137 0.29073 0.29499 Eigenvalues --- 0.29948 0.33627 0.33886 0.33965 0.34060 Eigenvalues --- 0.34076 0.34126 0.34233 0.34254 0.34276 Eigenvalues --- 0.34314 0.34326 0.34390 0.34446 0.34498 Eigenvalues --- 0.34572 0.34770 0.35838 0.36485 0.37144 Eigenvalues --- 0.37947 0.38657 0.39399 0.39731 0.39988 Eigenvalues --- 0.40703 0.41589 0.41964 0.43079 0.43694 Eigenvalues --- 0.44024 0.44288 0.44636 0.47654 0.47859 Eigenvalues --- 0.48425 0.48573 0.49240 0.49864 0.50370 Eigenvalues --- 0.50861 0.50941 0.51240 0.51770 0.52270 Eigenvalues --- 0.52702 0.53106 0.53369 0.53657 0.54258 Eigenvalues --- 0.55439 0.55607 0.56273 0.56983 0.57425 Eigenvalues --- 0.59213 0.60671 0.60943 0.61160 0.61572 Eigenvalues --- 0.62303 0.65466 0.68596 0.69777 0.74270 Eigenvalues --- 0.76679 0.76820 0.77313 0.80383 0.85493 Eigenvalues --- 0.92657 0.93523 0.94217 0.94953 0.98527 Eigenvalues --- 0.99201 0.99480 1.00050 1.00665 1.00818 Eigenvalues --- 1.52646 5.09311 17.855431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.261119 Eigenvector: 1 R1 0.00957 R2 -0.00048 R3 0.01169 R4 0.01642 R5 0.00325 R6 0.00282 R7 -0.00384 R8 -0.01092 R9 0.02608 R10 0.00202 R11 -0.01168 R12 0.00491 R13 0.00036 R14 -0.00164 R15 0.00268 R16 -0.00091 R17 -0.00556 R18 0.00427 R19 0.00085 R20 0.00167 R21 0.02193 R22 0.02736 R23 0.03103 R24 -0.00773 R25 0.01990 R26 0.04031 R27 0.00041 R28 -0.01261 R29 0.00131 R30 -0.00989 R31 -0.00659 R32 0.02572 R33 0.02585 R34 -0.00777 R35 0.03176 R36 0.00752 R37 -0.04227 R38 -0.01169 R39 -0.00944 R40 0.00973 R41 0.00767 R42 0.01000 R43 0.01874 R44 -0.00949 R45 0.02083 R46 -0.00946 R47 -0.01601 R48 0.00976 R49 0.00378 R50 0.02508 R51 -0.00922 R52 0.07764 R53 -0.02148 R54 0.00572 R55 -0.00511 R56 -0.03021 R57 0.01652 R58 0.00722 R59 0.04904 R60 0.02292 R61 0.00002 R62 0.02530 R63 -0.01148 R64 0.00508 R65 0.07892 R66 -0.06164 R67 0.02852 R68 0.01152 R69 0.03639 R70 0.01976 R71 0.01367 R72 -0.02563 R73 0.04407 R74 0.02212 R75 0.00952 R76 -0.00633 R77 0.00851 R78 -0.07527 R79 -0.02854 R80 0.00831 R81 -0.04368 R82 -0.06805 A1 0.00101 A2 0.00158 A3 -0.00186 A4 0.01059 A5 -0.01531 A6 0.00576 A7 -0.01322 A8 -0.01257 A9 0.02809 A10 0.01369 A11 0.00822 A12 -0.02196 A13 -0.00345 A14 0.03101 A15 -0.02769 A16 -0.00497 A17 -0.00152 A18 0.00660 A19 -0.01266 A20 -0.00309 A21 0.01625 A22 -0.01883 A23 0.01991 A24 -0.00100 A25 0.00241 A26 0.01489 A27 -0.01719 A28 -0.02087 A29 0.00698 A30 0.01426 A31 -0.00428 A32 0.01229 A33 0.00440 A34 -0.00443 A35 0.00540 A36 -0.01263 A37 0.00840 A38 0.00935 A39 -0.00458 A40 0.00706 A41 -0.02737 A42 0.00838 A43 -0.01954 A44 -0.02278 A45 0.04997 A46 0.01593 A47 0.00570 A48 -0.03443 A49 -0.01418 A50 -0.01974 A51 -0.00601 A52 0.01676 A53 0.02799 A54 -0.00566 A55 0.00121 A56 0.01191 A57 -0.00171 A58 0.02404 A59 -0.03022 A60 -0.00399 A61 0.00074 A62 -0.02916 A63 0.01274 A64 -0.00555 A65 -0.00351 A66 0.02702 A67 0.02136 A68 0.01891 A69 0.00095 A70 0.01137 A71 -0.01188 A72 -0.04144 A73 0.02080 A74 -0.00759 A75 -0.03042 A76 -0.06601 A77 -0.00253 A78 0.08709 A79 0.02857 A80 0.02011 A81 -0.01770 A82 -0.00758 A83 -0.02522 A84 0.00064 A85 0.00593 A86 -0.01625 A87 -0.06108 A88 0.00833 A89 0.00609 A90 0.05281 A91 -0.00572 A92 -0.03013 A93 0.06284 A94 0.07930 A95 -0.01549 A96 -0.09188 A97 0.00049 A98 0.00589 A99 0.00505 A100 -0.00726 A101 0.03151 A102 -0.02433 A103 -0.02343 A104 -0.03129 A105 0.05712 A106 0.01868 A107 -0.00980 A108 0.03287 A109 0.01462 A110 0.02318 A111 0.00535 A112 -0.01561 A113 -0.00244 A114 0.03041 A115 0.02235 A116 -0.00266 A117 0.03436 A118 -0.01225 A119 0.04245 A120 -0.08370 A121 0.03262 A122 0.09122 A123 -0.01969 A124 -0.10127 A125 -0.02448 A126 -0.00457 A127 0.02447 A128 0.02337 A129 -0.01736 A130 -0.00420 A131 0.02866 A132 -0.06393 A133 0.02814 A134 0.05099 A135 -0.08199 A136 0.03423 A137 0.01035 A138 0.03907 A139 0.04574 A140 -0.00542 A141 0.03322 A142 -0.12944 D1 -0.02624 D2 0.03655 D3 0.03029 D4 -0.03231 D5 -0.01967 D6 0.04783 D7 0.04120 D8 0.04644 D9 -0.02495 D10 -0.01971 D11 -0.01396 D12 -0.00359 D13 0.02817 D14 0.03854 D15 0.01991 D16 0.03941 D17 -0.03196 D18 -0.01246 D19 -0.05308 D20 -0.00348 D21 -0.01207 D22 -0.02458 D23 -0.00933 D24 -0.00449 D25 0.00095 D26 0.00579 D27 0.00035 D28 -0.01815 D29 -0.07138 D30 0.01770 D31 -0.05173 D32 0.03734 D33 -0.00045 D34 0.02109 D35 -0.00906 D36 0.01247 D37 -0.03441 D38 -0.03503 D39 -0.03982 D40 -0.02583 D41 -0.02645 D42 -0.03124 D43 0.03009 D44 0.08624 D45 0.01022 D46 0.06637 D47 -0.02134 D48 -0.03293 D49 -0.00153 D50 -0.01312 D51 0.00941 D52 -0.04410 D53 -0.00983 D54 -0.06334 D55 -0.01725 D56 -0.00537 D57 -0.00537 D58 0.00651 D59 0.02134 D60 0.02060 D61 0.03125 D62 0.00888 D63 0.00814 D64 0.01878 D65 -0.04142 D66 0.04681 D67 -0.05277 D68 0.03546 D69 -0.01999 D70 0.00034 D71 -0.01844 D72 -0.00158 D73 0.01875 D74 -0.00003 D75 0.00040 D76 0.02073 D77 0.00195 D78 0.00303 D79 -0.03831 D80 -0.01038 D81 -0.01487 D82 -0.05621 D83 -0.02829 D84 0.00917 D85 -0.03217 D86 -0.00424 D87 0.04112 D88 0.02752 D89 0.02658 D90 0.00137 D91 -0.02844 D92 -0.02331 D93 -0.02401 D94 -0.05382 D95 -0.04869 D96 -0.05225 D97 -0.08206 D98 -0.07693 D99 0.04056 D100 0.08786 D101 0.03579 D102 0.06350 D103 0.11080 D104 0.05874 D105 0.06411 D106 0.11142 D107 0.05935 D108 0.18882 D109 0.20354 D110 0.20396 D111 0.03237 D112 0.07491 D113 0.00532 D114 0.01604 D115 0.05858 D116 -0.01101 D117 0.05478 D118 0.09732 D119 0.02774 D120 0.01844 D121 0.02150 D122 -0.01209 D123 0.05192 D124 0.00918 D125 0.03265 D126 0.07385 D127 0.03111 D128 0.05458 D129 0.04933 D130 0.00659 D131 0.03006 D132 -0.06739 D133 -0.04500 D134 -0.05633 D135 -0.08742 D136 -0.08552 D137 -0.03417 D138 -0.06211 D139 -0.06022 D140 -0.00887 D141 -0.07276 D142 -0.07087 D143 -0.01952 D144 0.01460 D145 0.01999 D146 0.02671 D147 -0.08768 D148 -0.11260 D149 -0.08511 D150 -0.13672 D151 -0.16163 D152 -0.13414 D153 -0.10096 D154 -0.12588 D155 -0.09838 D156 -0.02991 D157 -0.01105 D158 -0.02669 D159 0.07848 D160 0.08034 D161 0.05357 D162 0.05543 D163 0.07102 D164 0.07289 D165 0.00593 D166 -0.00249 D167 0.03068 D168 -0.07982 D169 -0.02426 D170 -0.03266 D171 0.02290 D172 -0.07051 D173 -0.01495 D174 -0.01731 D175 -0.02792 D176 -0.00276 D177 0.03291 D178 0.05614 D179 0.00558 D180 0.04200 D181 0.06245 D182 0.09178 D183 -0.01228 D184 -0.02013 D185 -0.03027 D186 0.07362 D187 0.06394 D188 0.05989 D189 0.00607 D190 -0.02931 D191 -0.06010 D192 0.01602 D193 -0.01718 D194 0.09810 D195 -0.13069 D196 -0.15472 D197 -0.14078 D198 -0.00494 D199 -0.02916 D200 0.01858 D201 -0.13900 D202 -0.18290 D203 -0.10833 D204 -0.15030 D205 -0.13975 D206 -0.09951 D207 0.10528 D208 0.16504 D209 0.08006 Cosine: 0.233 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.81406 -0.56340 -0.65500 0.13733 0.48108 DIIS coeff's: -0.03522 -0.66058 0.54184 0.44729 -0.70608 DIIS coeff's: 0.02553 0.37494 -0.26742 0.01937 0.09885 DIIS coeff's: -0.06605 -0.00292 0.04170 -0.05539 0.03007 Cosine: 0.933 > 0.500 Length: 1.325 GDIIS step was calculated using 20 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00215878 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05598 -0.00000 0.00000 0.00000 0.00000 2.05598 R2 2.04032 0.00001 0.00003 -0.00000 0.00002 2.04034 R3 2.05241 0.00000 0.00001 -0.00000 0.00001 2.05242 R4 2.04690 0.00000 0.00002 -0.00000 0.00001 2.04691 R5 2.04989 -0.00000 -0.00001 0.00001 -0.00001 2.04988 R6 2.09110 -0.00000 0.00003 -0.00000 0.00003 2.09113 R7 2.08646 -0.00000 -0.00001 -0.00002 -0.00003 2.08644 R8 2.07766 0.00000 -0.00001 0.00001 0.00000 2.07766 R9 2.07992 0.00000 0.00002 0.00001 0.00003 2.07995 R10 2.06934 0.00000 -0.00001 0.00001 0.00000 2.06934 R11 2.07537 0.00000 0.00001 -0.00001 0.00000 2.07537 R12 2.06668 -0.00000 0.00001 -0.00000 0.00000 2.06669 R13 2.07679 -0.00000 0.00001 -0.00001 0.00000 2.07679 R14 2.06595 0.00000 0.00001 0.00000 0.00001 2.06595 R15 2.06885 -0.00000 -0.00003 -0.00001 -0.00004 2.06881 R16 2.06592 -0.00000 0.00000 -0.00001 -0.00000 2.06592 R17 2.06917 0.00000 0.00001 0.00001 0.00002 2.06919 R18 2.06472 -0.00000 0.00001 -0.00000 0.00001 2.06473 R19 2.06512 0.00000 -0.00000 0.00001 0.00000 2.06512 R20 1.91034 -0.00000 0.00001 0.00001 0.00001 1.91036 R21 1.92430 -0.00000 -0.00000 0.00001 0.00001 1.92431 R22 1.91056 -0.00000 0.00002 -0.00000 0.00002 1.91058 R23 1.90771 0.00000 -0.00001 0.00002 0.00001 1.90772 R24 1.85196 0.00000 -0.00002 0.00001 -0.00001 1.85194 R25 1.84829 -0.00000 -0.00000 0.00000 -0.00000 1.84829 R26 1.86406 -0.00001 -0.00003 0.00001 -0.00002 1.86404 R27 2.53388 -0.00000 -0.00001 0.00000 -0.00000 2.53387 R28 2.53059 0.00001 -0.00000 0.00001 0.00001 2.53059 R29 2.46529 -0.00002 -0.00001 -0.00001 -0.00001 2.46527 R30 2.62424 -0.00002 0.00001 0.00000 0.00001 2.62425 R31 2.63312 -0.00001 0.00001 -0.00001 -0.00000 2.63312 R32 2.67297 -0.00001 -0.00002 -0.00000 -0.00002 2.67294 R33 2.62190 -0.00001 0.00004 -0.00002 0.00002 2.62192 R34 2.52264 0.00000 -0.00001 0.00001 -0.00001 2.52263 R35 2.63520 -0.00001 -0.00000 -0.00000 -0.00000 2.63519 R36 2.55088 -0.00000 -0.00002 0.00000 -0.00001 2.55087 R37 2.55375 0.00001 0.00008 -0.00000 0.00008 2.55382 R38 2.52857 0.00000 0.00001 -0.00001 -0.00000 2.52857 R39 2.85629 -0.00000 -0.00002 -0.00000 -0.00002 2.85627 R40 2.65010 0.00000 -0.00001 0.00001 -0.00000 2.65010 R41 2.55499 0.00000 -0.00003 0.00001 -0.00002 2.55497 R42 2.59987 0.00000 0.00007 -0.00000 0.00006 2.59993 R43 2.80200 -0.00001 0.00008 -0.00004 0.00004 2.80205 R44 2.87242 0.00001 -0.00003 0.00001 -0.00002 2.87240 R45 2.60974 0.00007 0.00007 0.00004 0.00011 2.60985 R46 2.32627 -0.00001 -0.00002 -0.00001 -0.00003 2.32624 R47 2.93350 -0.00002 0.00012 -0.00005 0.00008 2.93358 R48 2.90935 0.00000 -0.00001 0.00002 0.00001 2.90936 R49 2.65385 0.00001 -0.00002 0.00001 -0.00002 2.65383 R50 2.92137 0.00002 0.00004 0.00000 0.00004 2.92141 R51 2.90458 -0.00001 -0.00003 0.00002 -0.00001 2.90457 R52 2.66065 -0.00002 0.00001 0.00000 0.00001 2.66066 R53 2.89526 -0.00000 0.00003 -0.00002 0.00001 2.89527 R54 2.70570 -0.00001 -0.00009 0.00000 -0.00009 2.70561 R55 2.94557 -0.00002 -0.00020 0.00004 -0.00017 2.94541 R56 2.67129 -0.00001 -0.00002 0.00002 0.00000 2.67129 R57 2.88873 0.00001 0.00001 -0.00001 0.00000 2.88873 R58 2.73909 -0.00001 -0.00007 0.00001 -0.00006 2.73903 R59 2.86714 -0.00002 -0.00001 0.00002 0.00001 2.86715 R60 2.69435 -0.00002 -0.00007 -0.00001 -0.00009 2.69426 R61 2.70942 -0.00003 0.00002 -0.00002 -0.00001 2.70941 R62 2.72115 -0.00000 -0.00004 -0.00001 -0.00005 2.72110 R63 2.72687 0.00001 0.00001 -0.00003 -0.00003 2.72684 R64 2.71463 0.00000 0.00020 -0.00002 0.00018 2.71481 R65 2.71851 -0.00000 -0.00010 0.00000 -0.00010 2.71841 R66 2.75048 0.00005 -0.00008 0.00006 -0.00002 2.75046 R67 3.02586 -0.00000 0.00000 -0.00000 0.00000 3.02586 R68 1.83734 -0.00000 0.00000 0.00000 0.00001 1.83735 R69 3.03581 -0.00002 -0.00001 -0.00000 -0.00001 3.03579 R70 1.83755 0.00001 0.00002 0.00000 0.00002 1.83757 R71 3.01030 -0.00003 0.00002 -0.00003 -0.00000 3.01029 R72 1.85796 0.00003 -0.00005 0.00005 -0.00000 1.85796 R73 3.02519 0.00000 0.00003 0.00001 0.00004 3.02523 R74 1.83633 0.00000 0.00001 0.00000 0.00001 1.83634 R75 2.81105 -0.00001 -0.00001 -0.00000 -0.00001 2.81104 R76 2.81154 0.00001 -0.00004 0.00001 -0.00002 2.81152 R77 2.78741 0.00000 0.00001 0.00000 0.00001 2.78742 R78 3.02652 0.00004 0.00010 0.00002 0.00012 3.02664 R79 3.04758 0.00001 -0.00009 -0.00003 -0.00012 3.04746 R80 3.00151 0.00006 -0.00000 0.00006 0.00006 3.00157 R81 3.03638 0.00001 0.00017 0.00000 0.00017 3.03656 R82 3.13331 -0.00005 -0.00007 -0.00008 -0.00015 3.13316 A1 2.02009 0.00000 0.00000 0.00000 0.00001 2.02010 A2 2.01353 0.00000 0.00000 0.00001 0.00001 2.01354 A3 2.24947 -0.00000 -0.00001 -0.00001 -0.00002 2.24945 A4 2.17111 0.00000 -0.00003 0.00002 -0.00001 2.17110 A5 2.13378 0.00001 0.00001 0.00000 0.00001 2.13379 A6 1.97816 -0.00001 0.00003 -0.00002 0.00000 1.97816 A7 2.02990 0.00001 -0.00001 0.00000 -0.00001 2.02989 A8 1.93289 0.00000 -0.00001 0.00001 0.00000 1.93289 A9 2.31902 -0.00001 0.00003 -0.00002 0.00001 2.31904 A10 2.21947 -0.00000 0.00000 0.00000 0.00000 2.21947 A11 1.83589 -0.00001 0.00002 -0.00002 -0.00000 1.83589 A12 2.22781 0.00001 -0.00002 0.00002 -0.00000 2.22781 A13 2.05772 0.00000 0.00001 0.00000 0.00001 2.05773 A14 2.14428 -0.00002 0.00001 -0.00002 -0.00001 2.14427 A15 2.08115 0.00002 -0.00002 0.00002 -0.00000 2.08115 A16 2.06588 -0.00000 -0.00003 0.00001 -0.00003 2.06586 A17 2.06487 0.00000 0.00004 -0.00002 0.00002 2.06489 A18 2.15234 0.00000 -0.00001 0.00001 0.00001 2.15235 A19 2.13577 0.00000 -0.00012 0.00001 -0.00011 2.13567 A20 2.00599 0.00000 0.00009 -0.00000 0.00008 2.00607 A21 2.14108 -0.00000 0.00004 -0.00000 0.00004 2.14112 A22 2.08073 0.00000 0.00001 -0.00000 0.00000 2.08073 A23 2.03625 -0.00000 0.00001 -0.00001 -0.00000 2.03625 A24 2.16619 -0.00000 -0.00001 0.00001 -0.00000 2.16619 A25 2.02428 -0.00000 0.00000 -0.00000 -0.00000 2.02428 A26 2.12422 -0.00000 0.00006 -0.00001 0.00005 2.12426 A27 2.13464 0.00001 -0.00006 0.00001 -0.00004 2.13460 A28 2.01717 0.00000 0.00000 -0.00004 -0.00004 2.01713 A29 2.15921 0.00000 -0.00002 0.00005 0.00003 2.15924 A30 2.10624 -0.00001 0.00002 -0.00000 0.00001 2.10625 A31 1.82900 0.00000 0.00003 0.00002 0.00005 1.82904 A32 1.90701 -0.00000 0.00015 -0.00000 0.00014 1.90715 A33 1.93870 -0.00000 -0.00009 0.00000 -0.00009 1.93860 A34 1.92598 -0.00000 -0.00010 -0.00001 -0.00011 1.92587 A35 1.93540 -0.00000 0.00003 -0.00001 0.00002 1.93542 A36 1.92560 0.00000 -0.00001 0.00000 -0.00000 1.92559 A37 1.93396 0.00000 -0.00006 -0.00002 -0.00007 1.93389 A38 1.94802 -0.00001 -0.00002 -0.00002 -0.00005 1.94797 A39 1.94631 0.00000 0.00001 -0.00002 -0.00001 1.94630 A40 1.77443 0.00001 0.00005 0.00000 0.00005 1.77448 A41 1.96300 -0.00000 -0.00001 0.00005 0.00004 1.96304 A42 1.89121 -0.00001 0.00003 0.00001 0.00005 1.89125 A43 1.90048 -0.00001 0.00003 0.00004 0.00007 1.90056 A44 1.90378 0.00002 0.00010 -0.00001 0.00010 1.90388 A45 1.89263 -0.00001 0.00009 0.00004 0.00013 1.89276 A46 1.76382 -0.00001 -0.00004 0.00001 -0.00003 1.76379 A47 1.98560 0.00002 -0.00016 -0.00007 -0.00022 1.98538 A48 2.01220 -0.00001 -0.00003 -0.00002 -0.00005 2.01215 A49 1.92101 0.00001 -0.00005 0.00001 -0.00004 1.92097 A50 1.93724 0.00001 0.00001 -0.00001 -0.00000 1.93724 A51 1.89622 0.00000 0.00010 0.00000 0.00010 1.89632 A52 1.79604 -0.00001 0.00004 0.00002 0.00005 1.79609 A53 2.02516 -0.00001 -0.00009 0.00001 -0.00008 2.02508 A54 1.88612 0.00000 -0.00000 -0.00003 -0.00004 1.88608 A55 1.96522 -0.00001 -0.00003 0.00003 -0.00000 1.96522 A56 1.94358 0.00000 0.00012 -0.00002 0.00010 1.94368 A57 1.94222 0.00001 0.00003 -0.00000 0.00003 1.94224 A58 1.80258 0.00000 0.00004 0.00004 0.00008 1.80266 A59 1.92873 0.00002 -0.00011 -0.00004 -0.00016 1.92858 A60 1.87494 -0.00002 -0.00004 -0.00001 -0.00005 1.87489 A61 1.90497 -0.00001 0.00002 -0.00002 -0.00000 1.90497 A62 1.92302 -0.00000 0.00003 0.00003 0.00007 1.92309 A63 1.88905 -0.00000 0.00004 -0.00000 0.00004 1.88909 A64 1.98587 -0.00001 -0.00010 0.00002 -0.00008 1.98579 A65 1.85690 -0.00000 0.00007 -0.00000 0.00007 1.85697 A66 1.90075 0.00003 -0.00006 -0.00003 -0.00009 1.90065 A67 1.89483 -0.00003 -0.00008 -0.00000 -0.00008 1.89475 A68 1.91066 0.00000 0.00003 -0.00005 -0.00002 1.91064 A69 1.92819 0.00001 0.00010 -0.00001 0.00008 1.92827 A70 1.98244 0.00004 -0.00013 0.00003 -0.00010 1.98234 A71 1.81384 0.00001 0.00012 0.00003 0.00015 1.81399 A72 1.93186 -0.00003 -0.00002 0.00000 -0.00002 1.93184 A73 1.92669 0.00001 -0.00001 0.00001 -0.00001 1.92668 A74 1.87245 0.00001 -0.00001 -0.00000 -0.00002 1.87243 A75 1.92072 0.00000 -0.00001 0.00004 0.00003 1.92075 A76 2.02298 -0.00002 -0.00003 -0.00003 -0.00006 2.02292 A77 1.81214 0.00001 0.00005 -0.00000 0.00005 1.81219 A78 1.90784 -0.00000 0.00002 -0.00000 0.00001 1.90786 A79 1.87862 -0.00001 0.00012 -0.00005 0.00007 1.87869 A80 1.86746 -0.00001 -0.00004 -0.00002 -0.00006 1.86740 A81 1.92478 0.00000 -0.00010 -0.00001 -0.00011 1.92468 A82 2.03230 0.00001 0.00004 0.00003 0.00007 2.03237 A83 1.85748 -0.00000 -0.00003 -0.00002 -0.00004 1.85743 A84 1.90259 0.00000 -0.00000 0.00006 0.00006 1.90265 A85 1.90367 0.00001 0.00001 0.00000 0.00001 1.90368 A86 1.91623 -0.00005 0.00006 -0.00001 0.00004 1.91627 A87 1.84611 -0.00002 0.00004 0.00001 0.00005 1.84617 A88 1.95062 0.00002 -0.00011 0.00002 -0.00009 1.95053 A89 1.91030 -0.00000 0.00000 0.00001 0.00001 1.91032 A90 1.93381 0.00004 0.00001 -0.00003 -0.00002 1.93379 A91 1.91279 -0.00000 -0.00007 0.00002 -0.00005 1.91274 A92 1.92311 -0.00004 -0.00000 -0.00001 -0.00001 1.92310 A93 1.86120 -0.00001 0.00010 0.00004 0.00013 1.86133 A94 1.92496 0.00003 -0.00001 0.00002 0.00001 1.92497 A95 1.91075 -0.00001 0.00001 -0.00002 -0.00002 1.91073 A96 1.92997 0.00002 -0.00002 -0.00005 -0.00007 1.92990 A97 1.93493 -0.00000 0.00001 0.00000 0.00001 1.93494 A98 2.07331 -0.00000 0.00000 0.00000 0.00000 2.07331 A99 1.83231 0.00001 -0.00001 0.00001 -0.00001 1.83230 A100 1.84533 0.00001 -0.00002 0.00002 0.00000 1.84533 A101 2.23542 -0.00002 0.00012 -0.00002 0.00010 2.23552 A102 2.17497 0.00002 -0.00011 0.00006 -0.00005 2.17493 A103 2.05663 0.00000 -0.00004 -0.00000 -0.00004 2.05659 A104 2.11261 0.00001 0.00011 -0.00002 0.00009 2.11270 A105 2.11285 -0.00001 -0.00002 0.00005 0.00003 2.11288 A106 2.05827 0.00000 -0.00008 -0.00002 -0.00010 2.05817 A107 2.02862 0.00000 -0.00015 -0.00000 -0.00015 2.02847 A108 2.07915 -0.00002 -0.00015 0.00001 -0.00015 2.07900 A109 2.03489 -0.00000 -0.00003 -0.00006 -0.00009 2.03480 A110 2.00979 -0.00001 -0.00009 -0.00004 -0.00013 2.00966 A111 2.11071 -0.00000 -0.00007 -0.00004 -0.00011 2.11061 A112 1.94414 0.00001 0.00001 0.00002 0.00003 1.94417 A113 1.95628 0.00000 -0.00009 -0.00001 -0.00010 1.95618 A114 1.89148 -0.00001 0.00006 -0.00005 0.00002 1.89149 A115 1.93521 0.00001 -0.00005 0.00011 0.00007 1.93528 A116 1.94351 -0.00001 0.00003 -0.00001 0.00002 1.94353 A117 1.89926 0.00000 0.00015 0.00002 0.00016 1.89943 A118 1.85869 0.00001 0.00005 -0.00001 0.00003 1.85872 A119 1.90811 -0.00001 -0.00002 0.00001 -0.00000 1.90811 A120 1.91430 0.00002 -0.00006 -0.00005 -0.00011 1.91419 A121 2.13626 -0.00000 -0.00012 -0.00000 -0.00012 2.13613 A122 2.10404 0.00023 0.00019 -0.00001 0.00018 2.10421 A123 2.11267 0.00008 -0.00009 -0.00007 -0.00016 2.11250 A124 2.20700 0.00016 0.00015 -0.00003 0.00011 2.20711 A125 1.81090 0.00000 -0.00002 0.00001 -0.00001 1.81090 A126 2.01268 0.00000 0.00009 0.00001 0.00010 2.01279 A127 1.78141 -0.00001 -0.00006 -0.00002 -0.00008 1.78132 A128 2.02555 -0.00000 -0.00002 -0.00002 -0.00004 2.02551 A129 1.77608 0.00000 0.00007 0.00002 0.00009 1.77617 A130 2.02220 0.00000 -0.00007 0.00001 -0.00006 2.02214 A131 2.05248 -0.00001 0.00012 -0.00005 0.00007 2.05254 A132 1.85851 0.00001 -0.00004 0.00003 -0.00001 1.85849 A133 1.72540 0.00001 -0.00006 0.00000 -0.00006 1.72534 A134 1.98411 0.00004 0.00001 0.00003 0.00004 1.98415 A135 2.01682 0.00006 0.00001 -0.00000 0.00000 2.01683 A136 1.79177 -0.00013 -0.00006 -0.00001 -0.00007 1.79171 A137 2.06652 -0.00000 -0.00004 0.00002 -0.00002 2.06650 A138 1.73563 -0.00008 -0.00005 0.00014 0.00009 1.73572 A139 1.74005 -0.00003 0.00008 -0.00012 -0.00004 1.74001 A140 2.07755 0.00004 -0.00004 0.00000 -0.00004 2.07751 A141 1.96991 -0.00003 0.00004 -0.00000 0.00004 1.96995 A142 1.82678 0.00011 0.00003 -0.00006 -0.00003 1.82675 D1 3.12512 0.00001 0.00001 0.00000 0.00002 3.12514 D2 -0.03160 -0.00001 0.00004 0.00002 0.00006 -0.03154 D3 -3.14113 -0.00001 0.00002 0.00000 0.00002 -3.14111 D4 0.01554 0.00001 -0.00001 -0.00001 -0.00002 0.01552 D5 -3.10524 0.00001 -0.00009 0.00011 0.00002 -3.10522 D6 0.01906 -0.00001 0.00005 0.00001 0.00006 0.01913 D7 3.10550 -0.00001 0.00007 -0.00009 -0.00002 3.10548 D8 0.20760 -0.00003 0.00014 -0.00039 -0.00025 0.20735 D9 -0.01922 -0.00000 -0.00007 0.00000 -0.00007 -0.01929 D10 -2.91712 -0.00002 0.00000 -0.00030 -0.00030 -2.91742 D11 0.04373 0.00000 -0.00008 0.00001 -0.00007 0.04366 D12 -3.09228 0.00000 -0.00016 0.00008 -0.00008 -3.09235 D13 3.13641 -0.00001 0.00005 -0.00005 0.00000 3.13641 D14 0.00041 -0.00001 -0.00003 0.00003 -0.00000 0.00040 D15 -0.05783 -0.00001 0.00011 0.00000 0.00011 -0.05772 D16 3.09176 -0.00001 0.00019 0.00001 0.00020 3.09196 D17 -3.13699 0.00001 -0.00006 0.00007 0.00001 -3.13698 D18 0.01259 0.00000 0.00002 0.00009 0.00011 0.01270 D19 -0.01171 0.00001 -0.00001 -0.00002 -0.00004 -0.01175 D20 3.07004 -0.00000 0.00015 -0.00009 0.00005 3.07009 D21 -0.00060 0.00000 0.00000 -0.00002 -0.00001 -0.00061 D22 3.13419 0.00001 0.00011 -0.00011 -0.00000 3.13418 D23 0.01042 0.00001 0.00005 -0.00002 0.00004 0.01046 D24 2.91913 0.00001 0.00003 0.00026 0.00028 2.91941 D25 -3.12555 0.00000 -0.00003 0.00006 0.00003 -3.12552 D26 -0.21684 0.00001 -0.00005 0.00033 0.00028 -0.21657 D27 0.03255 -0.00000 -0.00007 0.00000 -0.00007 0.03248 D28 -3.11673 0.00000 -0.00015 -0.00001 -0.00016 -3.11690 D29 -2.97399 0.00002 0.00026 -0.00003 0.00024 -2.97375 D30 -0.34327 -0.00001 -0.00054 -0.00007 -0.00060 -0.34387 D31 0.17570 0.00001 0.00035 -0.00001 0.00033 0.17603 D32 2.80642 -0.00001 -0.00045 -0.00006 -0.00051 2.80591 D33 0.01795 -0.00000 0.00002 0.00003 0.00005 0.01800 D34 3.13009 -0.00000 0.00071 0.00016 0.00087 3.13096 D35 -3.10878 0.00000 -0.00015 -0.00001 -0.00016 -3.10894 D36 0.00336 -0.00000 0.00054 0.00012 0.00066 0.00403 D37 -0.97506 0.00000 -0.00197 -0.00035 -0.00231 -0.97737 D38 1.02712 0.00001 -0.00190 -0.00034 -0.00224 1.02488 D39 -3.11127 0.00001 -0.00194 -0.00035 -0.00229 -3.11356 D40 2.15168 0.00000 -0.00180 -0.00031 -0.00211 2.14957 D41 -2.12933 0.00000 -0.00174 -0.00030 -0.00203 -2.13136 D42 0.01547 0.00001 -0.00177 -0.00031 -0.00208 0.01338 D43 3.09313 -0.00000 0.00139 0.00022 0.00161 3.09474 D44 -0.09821 -0.00001 0.00259 0.00084 0.00342 -0.09479 D45 -0.02103 0.00000 0.00076 0.00009 0.00085 -0.02018 D46 3.07081 -0.00001 0.00195 0.00071 0.00266 3.07347 D47 -0.00278 0.00001 -0.00020 0.00000 -0.00020 -0.00298 D48 -3.13383 0.00001 -0.00066 -0.00001 -0.00067 -3.13450 D49 3.13345 0.00000 -0.00043 -0.00014 -0.00057 3.13288 D50 0.00239 0.00000 -0.00089 -0.00015 -0.00104 0.00136 D51 -3.12872 -0.00001 -0.00079 -0.00022 -0.00101 -3.12973 D52 0.06263 0.00001 -0.00199 -0.00083 -0.00282 0.05981 D53 0.01811 -0.00000 -0.00057 -0.00008 -0.00065 0.01746 D54 -3.07372 0.00001 -0.00177 -0.00070 -0.00246 -3.07619 D55 3.13364 0.00001 0.00035 -0.00018 0.00017 3.13381 D56 -0.04387 0.00000 0.00037 -0.00021 0.00016 -0.04371 D57 -0.01856 0.00000 0.00082 -0.00017 0.00065 -0.01792 D58 3.08711 -0.00000 0.00084 -0.00020 0.00064 3.08775 D59 -2.13569 -0.00000 0.00181 0.00032 0.00213 -2.13356 D60 2.12107 -0.00000 0.00181 0.00031 0.00212 2.12319 D61 -0.01821 -0.00001 0.00192 0.00032 0.00224 -0.01597 D62 1.01711 -0.00000 0.00132 0.00031 0.00163 1.01874 D63 -1.00931 -0.00000 0.00132 0.00030 0.00161 -1.00770 D64 3.13459 -0.00000 0.00143 0.00031 0.00174 3.13633 D65 -2.96897 0.00002 0.00001 0.00015 0.00016 -2.96881 D66 -0.36698 -0.00002 -0.00035 -0.00015 -0.00050 -0.36748 D67 0.20736 0.00002 -0.00001 0.00018 0.00017 0.20752 D68 2.80935 -0.00002 -0.00037 -0.00012 -0.00049 2.80886 D69 -0.62287 0.00000 0.00040 0.00006 0.00046 -0.62241 D70 -2.68867 -0.00000 0.00040 0.00005 0.00045 -2.68822 D71 1.53896 0.00001 0.00042 0.00008 0.00050 1.53946 D72 1.44952 0.00000 0.00038 0.00002 0.00040 1.44992 D73 -0.61628 -0.00000 0.00037 0.00002 0.00039 -0.61589 D74 -2.67184 0.00001 0.00039 0.00005 0.00044 -2.67140 D75 -2.81456 -0.00000 0.00044 0.00006 0.00050 -2.81406 D76 1.40283 -0.00001 0.00043 0.00006 0.00049 1.40332 D77 -0.65274 0.00000 0.00046 0.00009 0.00054 -0.65220 D78 -1.78274 0.00000 -0.00030 -0.00010 -0.00040 -1.78315 D79 0.37290 -0.00001 -0.00031 -0.00006 -0.00038 0.37253 D80 2.46579 0.00001 -0.00040 -0.00009 -0.00049 2.46530 D81 2.43812 -0.00000 -0.00025 -0.00008 -0.00033 2.43780 D82 -1.68942 -0.00002 -0.00026 -0.00004 -0.00030 -1.68972 D83 0.40347 0.00000 -0.00035 -0.00006 -0.00041 0.40306 D84 0.36696 -0.00000 -0.00028 -0.00014 -0.00042 0.36655 D85 2.52261 -0.00002 -0.00029 -0.00010 -0.00039 2.52222 D86 -1.66769 0.00001 -0.00038 -0.00012 -0.00050 -1.66819 D87 -0.82533 -0.00002 -0.00024 0.00010 -0.00014 -0.82547 D88 1.35963 -0.00001 -0.00031 0.00010 -0.00021 1.35942 D89 -2.97607 -0.00000 -0.00024 0.00014 -0.00010 -2.97617 D90 0.60576 0.00000 0.00043 -0.00017 0.00026 0.60602 D91 -1.49278 0.00001 0.00029 -0.00019 0.00009 -1.49269 D92 2.78968 0.00002 0.00036 -0.00018 0.00017 2.78985 D93 2.60879 0.00001 0.00054 -0.00016 0.00039 2.60917 D94 0.51024 0.00002 0.00039 -0.00018 0.00021 0.51046 D95 -1.49049 0.00003 0.00046 -0.00017 0.00030 -1.49019 D96 -1.50717 0.00001 0.00040 -0.00021 0.00019 -1.50698 D97 2.67748 0.00001 0.00025 -0.00023 0.00002 2.67750 D98 0.67675 0.00003 0.00032 -0.00022 0.00010 0.67685 D99 -2.93586 -0.00001 0.00036 0.00019 0.00055 -2.93532 D100 -0.80604 -0.00000 0.00025 0.00014 0.00039 -0.80565 D101 1.29459 -0.00001 0.00022 0.00019 0.00041 1.29501 D102 1.34677 -0.00000 0.00031 0.00013 0.00044 1.34721 D103 -2.80660 0.00001 0.00020 0.00009 0.00029 -2.80631 D104 -0.70596 -0.00000 0.00017 0.00013 0.00031 -0.70565 D105 -0.80223 -0.00001 0.00054 0.00022 0.00076 -0.80147 D106 1.32759 -0.00000 0.00043 0.00017 0.00060 1.32819 D107 -2.85496 -0.00002 0.00041 0.00021 0.00062 -2.85434 D108 2.25572 -0.00006 -0.00093 -0.00051 -0.00144 2.25428 D109 -1.91015 -0.00007 -0.00093 -0.00047 -0.00140 -1.91155 D110 0.11612 -0.00007 -0.00111 -0.00052 -0.00164 0.11449 D111 2.78605 -0.00001 -0.00021 -0.00004 -0.00025 2.78580 D112 0.65318 -0.00001 -0.00016 -0.00002 -0.00017 0.65300 D113 -1.43913 -0.00000 -0.00020 0.00001 -0.00019 -1.43932 D114 -1.44275 -0.00000 -0.00025 -0.00002 -0.00026 -1.44302 D115 2.70756 0.00000 -0.00019 0.00000 -0.00019 2.70737 D116 0.61525 0.00001 -0.00023 0.00003 -0.00021 0.61504 D117 0.70844 -0.00002 -0.00033 -0.00001 -0.00035 0.70809 D118 -1.42443 -0.00001 -0.00028 0.00001 -0.00027 -1.42471 D119 2.76644 -0.00001 -0.00032 0.00003 -0.00029 2.76615 D120 1.24463 -0.00001 -0.00066 -0.00011 -0.00076 1.24386 D121 -0.93000 -0.00003 -0.00060 -0.00014 -0.00073 -0.93074 D122 -2.93511 -0.00000 -0.00059 -0.00014 -0.00073 -2.93584 D123 1.94877 -0.00002 -0.00080 0.00015 -0.00065 1.94813 D124 -0.14643 -0.00001 -0.00086 0.00019 -0.00067 -0.14710 D125 -2.27099 -0.00001 -0.00087 0.00011 -0.00076 -2.27175 D126 -2.22114 -0.00003 -0.00075 0.00020 -0.00055 -2.22169 D127 1.96684 -0.00002 -0.00082 0.00025 -0.00057 1.96627 D128 -0.15771 -0.00002 -0.00082 0.00016 -0.00066 -0.15837 D129 -0.18204 -0.00001 -0.00088 0.00017 -0.00071 -0.18275 D130 -2.27725 0.00000 -0.00094 0.00022 -0.00073 -2.27798 D131 1.88138 -0.00001 -0.00095 0.00013 -0.00082 1.88056 D132 1.50815 0.00001 -0.00045 0.00019 -0.00026 1.50788 D133 -0.68876 0.00000 -0.00034 0.00018 -0.00016 -0.68892 D134 -2.64337 0.00000 -0.00031 0.00016 -0.00016 -2.64353 D135 0.95521 0.00001 -0.00008 -0.00007 -0.00015 0.95505 D136 3.07003 0.00000 -0.00011 -0.00006 -0.00017 3.06986 D137 -1.07760 0.00004 -0.00018 -0.00006 -0.00023 -1.07783 D138 -1.19059 0.00003 -0.00006 -0.00008 -0.00014 -1.19073 D139 0.92423 0.00002 -0.00009 -0.00007 -0.00016 0.92407 D140 3.05979 0.00006 -0.00016 -0.00007 -0.00022 3.05957 D141 3.02467 0.00003 -0.00005 -0.00007 -0.00012 3.02455 D142 -1.14369 0.00001 -0.00008 -0.00006 -0.00014 -1.14383 D143 0.99187 0.00006 -0.00014 -0.00006 -0.00020 0.99167 D144 -2.06864 0.00002 0.00014 0.00011 0.00025 -2.06839 D145 -0.02336 0.00001 0.00022 0.00008 0.00030 -0.02306 D146 2.12388 0.00001 0.00011 0.00009 0.00020 2.12408 D147 -2.70555 0.00004 -0.00068 0.00021 -0.00047 -2.70603 D148 1.46361 0.00004 -0.00059 0.00017 -0.00042 1.46320 D149 -0.65236 0.00002 -0.00058 0.00022 -0.00036 -0.65271 D150 1.45662 0.00004 -0.00051 0.00023 -0.00029 1.45633 D151 -0.65740 0.00005 -0.00042 0.00019 -0.00023 -0.65763 D152 -2.77337 0.00002 -0.00041 0.00024 -0.00017 -2.77354 D153 -0.57598 0.00003 -0.00056 0.00016 -0.00040 -0.57638 D154 -2.68999 0.00004 -0.00047 0.00013 -0.00034 -2.69034 D155 1.47722 0.00001 -0.00046 0.00017 -0.00028 1.47694 D156 -1.38837 0.00001 -0.00072 -0.00003 -0.00075 -1.38911 D157 0.64110 -0.00001 -0.00071 -0.00002 -0.00072 0.64038 D158 2.77555 0.00003 -0.00080 0.00004 -0.00076 2.77479 D159 -2.99947 -0.00000 0.00031 0.00004 0.00035 -2.99912 D160 0.42823 -0.00002 0.00038 -0.00031 0.00007 0.42830 D161 -0.83812 -0.00001 0.00026 0.00002 0.00029 -0.83783 D162 2.58958 -0.00003 0.00033 -0.00032 0.00001 2.58958 D163 1.20143 -0.00001 0.00032 -0.00000 0.00032 1.20175 D164 -1.65406 -0.00003 0.00039 -0.00034 0.00004 -1.65402 D165 1.68637 0.00000 0.00000 -0.00004 -0.00004 1.68633 D166 -0.37576 -0.00001 -0.00001 -0.00006 -0.00007 -0.37583 D167 -2.54464 0.00001 -0.00001 -0.00002 -0.00003 -2.54467 D168 3.10231 0.00002 0.00025 0.00022 0.00047 3.10278 D169 -0.09065 0.00001 0.00148 0.00086 0.00234 -0.08831 D170 -1.07970 0.00001 0.00040 0.00016 0.00056 -1.07913 D171 2.01053 0.00000 0.00164 0.00080 0.00244 2.01297 D172 1.02091 0.00002 0.00039 0.00021 0.00060 1.02151 D173 -2.17204 0.00001 0.00163 0.00084 0.00247 -2.16957 D174 1.73284 0.00002 0.00104 -0.00016 0.00088 1.73372 D175 -0.29992 0.00002 0.00097 -0.00009 0.00087 -0.29904 D176 -2.50498 0.00001 0.00094 -0.00015 0.00078 -2.50420 D177 2.72979 -0.00006 -0.00009 -0.00005 -0.00014 2.72965 D178 0.68114 -0.00006 -0.00013 -0.00006 -0.00019 0.68095 D179 -1.47774 -0.00011 0.00001 -0.00008 -0.00007 -1.47781 D180 -2.07215 0.00005 0.00060 0.00028 0.00087 -2.07127 D181 -0.00415 0.00004 0.00057 0.00031 0.00089 -0.00327 D182 2.12022 0.00009 0.00055 0.00029 0.00084 2.12106 D183 2.74189 0.00000 0.00010 0.00002 0.00013 2.74201 D184 0.50731 0.00000 0.00008 0.00004 0.00012 0.50743 D185 -1.70028 0.00001 0.00016 0.00004 0.00019 -1.70008 D186 -1.54810 -0.00004 -0.00179 -0.00057 -0.00236 -1.55046 D187 0.67850 -0.00004 -0.00170 -0.00056 -0.00226 0.67623 D188 2.89004 -0.00003 -0.00174 -0.00055 -0.00230 2.88774 D189 1.25377 0.00001 0.00021 0.00005 0.00025 1.25403 D190 -0.99515 -0.00006 0.00014 0.00001 0.00016 -0.99499 D191 -2.84709 0.00008 0.00024 0.00002 0.00025 -2.84684 D192 -0.64288 -0.00000 0.00026 -0.00061 -0.00035 -0.64324 D193 -2.92033 0.00002 0.00039 -0.00075 -0.00037 -2.92070 D194 1.49906 -0.00006 0.00035 -0.00070 -0.00035 1.49871 D195 -3.04061 0.00003 0.00048 -0.00005 0.00043 -3.04019 D196 -1.17255 0.00003 0.00046 -0.00004 0.00042 -1.17213 D197 1.04118 0.00003 0.00045 -0.00006 0.00040 1.04158 D198 1.72174 0.00001 -0.00003 0.00011 0.00007 1.72181 D199 -0.56633 -0.00002 -0.00017 0.00013 -0.00004 -0.56637 D200 -2.75747 -0.00002 -0.00014 0.00012 -0.00002 -2.75749 D201 2.73941 0.00004 -0.00017 -0.00027 -0.00044 2.73898 D202 0.46909 0.00009 -0.00004 -0.00042 -0.00046 0.46863 D203 -1.75111 0.00000 -0.00009 -0.00036 -0.00046 -1.75157 D204 -2.66807 0.00006 0.00083 0.00035 0.00119 -2.66688 D205 -0.46096 0.00008 0.00094 0.00029 0.00123 -0.45973 D206 1.70871 0.00008 0.00091 0.00032 0.00123 1.70994 D207 -3.02937 0.00006 -0.00092 -0.00006 -0.00098 -3.03035 D208 -0.82032 0.00002 -0.00089 -0.00011 -0.00101 -0.82132 D209 1.46449 0.00014 -0.00090 -0.00016 -0.00106 1.46343 Item Value Threshold Converged? Maximum Force 0.000231 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.014546 0.010000 NO RMS Displacement 0.002160 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098550 -4.283782 -4.040570 2 1 0 -1.783942 -0.676924 1.289248 3 1 0 7.460907 0.515520 3.362972 4 1 0 5.245608 0.854989 2.412747 5 1 0 6.099961 -1.576208 -0.896845 6 1 0 9.156209 -0.224910 1.577872 7 1 0 8.577518 -1.641220 2.430382 8 1 0 -5.731563 1.317259 0.950771 9 1 0 2.851978 0.882105 2.559934 10 1 0 -4.028679 -0.325627 1.366997 11 1 0 3.489251 -1.368245 2.003728 12 1 0 -4.896422 1.888950 -1.664132 13 1 0 1.877778 1.167703 -0.322069 14 1 0 -4.386487 -1.408811 -1.474276 15 1 0 4.121765 -0.710845 -0.704584 16 1 0 -4.296873 3.365954 0.215310 17 1 0 -3.178348 2.150356 0.884394 18 1 0 3.272673 3.313346 1.294295 19 1 0 1.528849 3.018071 1.540643 20 1 0 1.884966 -4.375451 -2.053845 21 1 0 1.841306 -3.275612 -0.707922 22 1 0 10.404477 -2.980453 -0.674099 23 1 0 10.263265 -1.903006 0.657838 24 1 0 -7.254129 0.099449 -0.133181 25 1 0 0.407944 0.693539 1.344867 26 1 0 1.306465 -1.559566 0.743826 27 6 0 -1.724647 -3.816530 -3.131959 28 6 0 -1.630114 -1.363930 0.470642 29 6 0 -0.753051 -2.746670 -0.901086 30 6 0 -2.028649 -2.489627 -1.399383 31 6 0 0.066368 -3.593894 -1.683049 32 6 0 7.200629 0.022548 2.430860 33 6 0 5.974713 0.215365 1.930496 34 6 0 6.446468 -1.144971 0.036240 35 6 0 7.707288 -1.399434 0.452855 36 6 0 8.519102 -2.272327 -0.428989 37 6 0 8.248246 -0.832114 1.755137 38 6 0 -5.442233 0.723279 0.071982 39 6 0 2.331830 0.489665 1.672862 40 6 0 -4.658264 -0.546817 0.498763 41 6 0 3.069134 -0.776401 1.179503 42 6 0 -4.399612 1.457660 -0.790506 43 6 0 2.563144 1.444857 0.491095 44 6 0 -3.803556 -0.852334 -0.735538 45 6 0 4.191538 -0.202834 0.262664 46 6 0 -3.626937 2.539284 -0.035635 47 6 0 2.363760 2.906854 0.844368 48 7 0 -2.577466 -2.990976 -2.508194 49 7 0 -0.467173 -4.134527 -2.798923 50 7 0 -0.531785 -2.039221 0.271775 51 7 0 -2.600109 -1.593999 -0.496128 52 7 0 5.547606 -0.366276 0.728033 53 7 0 1.344182 -3.885873 -1.353974 54 7 0 9.808584 -2.518888 -0.000260 55 8 0 -7.084965 -3.218457 1.899207 56 8 0 -5.891812 -1.432078 3.223320 57 8 0 -1.176998 1.549419 -2.331943 58 8 0 1.259169 5.613562 -1.583581 59 8 0 8.090330 -2.789880 -1.460317 60 8 0 -7.763565 -0.725993 1.523133 61 8 0 -0.726169 1.706154 0.260254 62 8 0 0.084641 5.020307 0.708468 63 8 0 -3.466266 0.449040 -1.251381 64 8 0 3.914775 1.198585 0.110063 65 8 0 -6.551774 0.423404 -0.734980 66 8 0 0.983322 0.265504 2.009962 67 8 0 2.218080 -1.559888 0.367051 68 8 0 -5.448475 -1.704859 0.789301 69 8 0 -2.599303 3.107134 -0.866810 70 8 0 2.104498 3.691799 -0.353574 71 8 0 -0.209892 3.605030 -1.467732 72 15 0 -6.661686 -1.675555 1.834518 73 15 0 -1.155297 2.398886 -0.984532 74 15 0 0.767991 4.536456 -0.505890 75 1 0 -7.840478 -3.403699 1.315925 76 1 0 -6.497775 -1.164257 3.935108 77 1 0 -1.929115 0.917715 -2.287986 78 1 0 0.623747 6.345143 -1.656562 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810504 0.0299744 0.0251330 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.1711350308 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165295 A.U. after 7 cycles Convg = 0.7469D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000256456 RMS 0.000031597 Step number 109 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 1.29D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.36551 0.00049 0.00174 0.00208 0.00250 Eigenvalues --- 0.00269 0.00331 0.00410 0.00447 0.00568 Eigenvalues --- 0.00653 0.00798 0.00898 0.01047 0.01098 Eigenvalues --- 0.01168 0.01332 0.01556 0.01602 0.01819 Eigenvalues --- 0.01938 0.02052 0.02091 0.02232 0.02246 Eigenvalues --- 0.02296 0.02327 0.02389 0.02403 0.02480 Eigenvalues --- 0.02589 0.02618 0.02670 0.02713 0.02817 Eigenvalues --- 0.02865 0.03138 0.03281 0.03433 0.03672 Eigenvalues --- 0.03736 0.03893 0.03997 0.04121 0.04268 Eigenvalues --- 0.04460 0.04625 0.04816 0.04855 0.05017 Eigenvalues --- 0.05023 0.05047 0.05201 0.05322 0.05452 Eigenvalues --- 0.05642 0.05671 0.05725 0.05808 0.05841 Eigenvalues --- 0.05954 0.06051 0.06153 0.06321 0.06389 Eigenvalues --- 0.06631 0.06948 0.07113 0.07142 0.07652 Eigenvalues --- 0.08119 0.08312 0.08537 0.08731 0.08826 Eigenvalues --- 0.10005 0.10409 0.11060 0.11105 0.11740 Eigenvalues --- 0.11995 0.12079 0.12670 0.13425 0.14122 Eigenvalues --- 0.14390 0.14499 0.14766 0.15117 0.15257 Eigenvalues --- 0.15385 0.15597 0.15700 0.15862 0.15907 Eigenvalues --- 0.15939 0.15968 0.15979 0.16000 0.16006 Eigenvalues --- 0.16069 0.16120 0.16201 0.16495 0.16588 Eigenvalues --- 0.16770 0.17028 0.17209 0.17621 0.18123 Eigenvalues --- 0.18747 0.19106 0.19781 0.19895 0.20543 Eigenvalues --- 0.20682 0.21015 0.21248 0.21562 0.21853 Eigenvalues --- 0.22026 0.22134 0.22482 0.23065 0.23376 Eigenvalues --- 0.23512 0.23643 0.24034 0.24556 0.24833 Eigenvalues --- 0.24847 0.25014 0.25123 0.25173 0.25381 Eigenvalues --- 0.25593 0.25664 0.26247 0.26652 0.26966 Eigenvalues --- 0.27587 0.27796 0.28158 0.29085 0.29472 Eigenvalues --- 0.29923 0.33562 0.33860 0.33958 0.34050 Eigenvalues --- 0.34078 0.34113 0.34231 0.34254 0.34275 Eigenvalues --- 0.34316 0.34320 0.34393 0.34443 0.34493 Eigenvalues --- 0.34574 0.34754 0.35845 0.36408 0.37132 Eigenvalues --- 0.37942 0.38647 0.39431 0.39727 0.39966 Eigenvalues --- 0.40715 0.41499 0.42009 0.43093 0.43666 Eigenvalues --- 0.44089 0.44302 0.44657 0.47417 0.47940 Eigenvalues --- 0.48416 0.48576 0.49148 0.49818 0.50374 Eigenvalues --- 0.50856 0.50945 0.51254 0.51776 0.52376 Eigenvalues --- 0.52595 0.53118 0.53379 0.53828 0.54730 Eigenvalues --- 0.55417 0.55626 0.56221 0.56940 0.57416 Eigenvalues --- 0.59481 0.60706 0.60971 0.61161 0.61623 Eigenvalues --- 0.62522 0.65452 0.67491 0.69618 0.74227 Eigenvalues --- 0.76598 0.76819 0.77300 0.78889 0.85888 Eigenvalues --- 0.92558 0.93400 0.94232 0.94796 0.98543 Eigenvalues --- 0.99198 0.99454 1.00082 1.00629 1.00782 Eigenvalues --- 1.52468 5.05238 17.509931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.365507 Eigenvector: 1 R1 0.01005 R2 0.00234 R3 0.01349 R4 0.01794 R5 0.00350 R6 0.00279 R7 -0.00425 R8 -0.01099 R9 0.02834 R10 0.00262 R11 -0.01098 R12 0.00512 R13 0.00048 R14 -0.00079 R15 0.00134 R16 -0.00115 R17 -0.00454 R18 0.00471 R19 0.00126 R20 0.00218 R21 0.02136 R22 0.02943 R23 0.03232 R24 -0.00833 R25 0.02064 R26 0.03638 R27 -0.00027 R28 -0.01157 R29 -0.00115 R30 -0.00872 R31 -0.00722 R32 0.02354 R33 0.02589 R34 -0.00838 R35 0.03131 R36 0.00605 R37 -0.03802 R38 -0.01185 R39 -0.01084 R40 0.01169 R41 0.00772 R42 0.01298 R43 0.02097 R44 -0.00933 R45 0.03858 R46 -0.01384 R47 -0.01485 R48 0.01088 R49 0.00531 R50 0.02795 R51 -0.01030 R52 0.07761 R53 -0.02032 R54 -0.00100 R55 -0.01244 R56 -0.03208 R57 0.01477 R58 0.00306 R59 0.04831 R60 0.01646 R61 -0.00292 R62 0.02130 R63 -0.01020 R64 0.01391 R65 0.07301 R66 -0.05696 R67 0.03134 R68 0.01236 R69 0.03434 R70 0.02298 R71 0.00979 R72 -0.02233 R73 0.04762 R74 0.02482 R75 0.00771 R76 -0.00879 R77 0.01061 R78 -0.06632 R79 -0.03733 R80 0.01660 R81 -0.03553 R82 -0.08739 A1 0.00133 A2 0.00178 A3 -0.00237 A4 0.00986 A5 -0.01568 A6 0.00687 A7 -0.01344 A8 -0.01121 A9 0.02696 A10 0.01362 A11 0.00738 A12 -0.02105 A13 -0.00219 A14 0.02922 A15 -0.02716 A16 -0.00615 A17 -0.00082 A18 0.00708 A19 -0.01327 A20 -0.00262 A21 0.01639 A22 -0.01849 A23 0.02019 A24 -0.00160 A25 0.00176 A26 0.01537 A27 -0.01702 A28 -0.02146 A29 0.00793 A30 0.01387 A31 -0.00381 A32 0.01343 A33 0.00309 A34 -0.00561 A35 0.00591 A36 -0.01228 A37 0.00891 A38 0.01028 A39 -0.00506 A40 0.00395 A41 -0.02522 A42 0.00822 A43 -0.02088 A44 -0.02137 A45 0.05268 A46 0.01509 A47 0.00401 A48 -0.03492 A49 -0.01381 A50 -0.02089 A51 -0.00455 A52 0.01692 A53 0.02756 A54 -0.00626 A55 -0.00041 A56 0.01274 A57 0.00003 A58 0.02572 A59 -0.03086 A60 -0.00607 A61 -0.00058 A62 -0.02641 A63 0.01308 A64 -0.00832 A65 -0.00088 A66 0.02548 A67 0.01769 A68 0.01939 A69 0.00136 A70 0.01560 A71 -0.01086 A72 -0.04396 A73 0.02175 A74 -0.00705 A75 -0.02888 A76 -0.06938 A77 -0.00250 A78 0.08760 A79 0.02955 A80 0.01899 A81 -0.01849 A82 -0.00565 A83 -0.02708 A84 0.00142 A85 0.00713 A86 -0.01766 A87 -0.06145 A88 0.00673 A89 0.00622 A90 0.05494 A91 -0.00704 A92 -0.03132 A93 0.06570 A94 0.08363 A95 -0.01662 A96 -0.09551 A97 0.00076 A98 0.00518 A99 0.00389 A100 -0.00776 A101 0.03185 A102 -0.02358 A103 -0.02432 A104 -0.02977 A105 0.05647 A106 0.02032 A107 -0.01090 A108 0.03043 A109 0.01513 A110 0.02080 A111 0.00472 A112 -0.01510 A113 -0.00195 A114 0.03069 A115 0.02530 A116 -0.00268 A117 0.03507 A118 -0.01016 A119 0.04373 A120 -0.09221 A121 0.03282 A122 0.10353 A123 -0.02837 A124 -0.09312 A125 -0.02521 A126 -0.00344 A127 0.02370 A128 0.02490 A129 -0.01865 A130 -0.00457 A131 0.03160 A132 -0.06644 A133 0.02478 A134 0.05382 A135 -0.08183 A136 0.03283 A137 0.00791 A138 0.03816 A139 0.04964 A140 0.00007 A141 0.03488 A142 -0.13830 D1 -0.02634 D2 0.03691 D3 0.03061 D4 -0.03244 D5 -0.01849 D6 0.04931 D7 0.03979 D8 0.04239 D9 -0.02664 D10 -0.02404 D11 -0.01398 D12 -0.00397 D13 0.02827 D14 0.03827 D15 0.02013 D16 0.03968 D17 -0.03199 D18 -0.01244 D19 -0.05380 D20 -0.00399 D21 -0.01232 D22 -0.02439 D23 -0.00825 D24 -0.00095 D25 0.00167 D26 0.00897 D27 0.00018 D28 -0.01837 D29 -0.07053 D30 0.01510 D31 -0.05085 D32 0.03479 D33 -0.00075 D34 0.02138 D35 -0.00967 D36 0.01246 D37 -0.03647 D38 -0.03653 D39 -0.04123 D40 -0.02760 D41 -0.02765 D42 -0.03236 D43 0.03165 D44 0.08928 D45 0.01122 D46 0.06885 D47 -0.02150 D48 -0.03340 D49 -0.00183 D50 -0.01374 D51 0.00858 D52 -0.04656 D53 -0.01051 D54 -0.06565 D55 -0.01491 D56 -0.00365 D57 -0.00272 D58 0.00854 D59 0.02195 D60 0.02112 D61 0.03267 D62 0.00916 D63 0.00833 D64 0.01988 D65 -0.03966 D66 0.04374 D67 -0.05045 D68 0.03295 D69 -0.01971 D70 0.00170 D71 -0.01622 D72 -0.00169 D73 0.01972 D74 0.00180 D75 -0.00072 D76 0.02069 D77 0.00277 D78 0.00243 D79 -0.03829 D80 -0.01214 D81 -0.01475 D82 -0.05547 D83 -0.02932 D84 0.00846 D85 -0.03226 D86 -0.00611 D87 0.03958 D88 0.02795 D89 0.02431 D90 0.00257 D91 -0.02844 D92 -0.02151 D93 -0.02212 D94 -0.05313 D95 -0.04620 D96 -0.05243 D97 -0.08343 D98 -0.07651 D99 0.03907 D100 0.08715 D101 0.03497 D102 0.06338 D103 0.11147 D104 0.05929 D105 0.06692 D106 0.11500 D107 0.06282 D108 0.18341 D109 0.19724 D110 0.19496 D111 0.03144 D112 0.07501 D113 0.00667 D114 0.01509 D115 0.05866 D116 -0.00968 D117 0.05313 D118 0.09669 D119 0.02836 D120 0.01392 D121 0.01561 D122 -0.01750 D123 0.05174 D124 0.00844 D125 0.03107 D126 0.07318 D127 0.02988 D128 0.05251 D129 0.04785 D130 0.00455 D131 0.02718 D132 -0.06945 D133 -0.04577 D134 -0.05766 D135 -0.08718 D136 -0.08579 D137 -0.03389 D138 -0.06024 D139 -0.05886 D140 -0.00696 D141 -0.07141 D142 -0.07003 D143 -0.01813 D144 0.01608 D145 0.02149 D146 0.02558 D147 -0.08709 D148 -0.11238 D149 -0.08394 D150 -0.13463 D151 -0.15993 D152 -0.13148 D153 -0.10117 D154 -0.12647 D155 -0.09802 D156 -0.02797 D157 -0.01263 D158 -0.02395 D159 0.07975 D160 0.07868 D161 0.05415 D162 0.05308 D163 0.06985 D164 0.06878 D165 0.00615 D166 -0.00413 D167 0.03276 D168 -0.07957 D169 -0.02240 D170 -0.03074 D171 0.02643 D172 -0.06910 D173 -0.01193 D174 -0.01530 D175 -0.02562 D176 -0.00212 D177 0.02675 D178 0.04871 D179 -0.00135 D180 0.04540 D181 0.06529 D182 0.09693 D183 -0.01087 D184 -0.02090 D185 -0.03069 D186 0.06658 D187 0.05884 D188 0.05429 D189 0.00951 D190 -0.02985 D191 -0.05734 D192 0.01496 D193 -0.02308 D194 0.10073 D195 -0.13088 D196 -0.15627 D197 -0.14160 D198 -0.00408 D199 -0.03230 D200 0.01456 D201 -0.14008 D202 -0.18370 D203 -0.10761 D204 -0.14610 D205 -0.13421 D206 -0.09134 D207 0.11173 D208 0.17196 D209 0.08835 Cosine: 0.375 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.27658 -1.13412 -0.88506 0.76091 0.31779 DIIS coeff's: -0.25885 -0.47347 0.59277 0.12986 -0.57478 DIIS coeff's: 0.10016 0.36708 -0.22683 -0.02237 -0.01464 DIIS coeff's: 0.05753 0.05171 -0.08216 -0.01160 0.07437 DIIS coeff's: -0.04487 Cosine: 0.834 > 0.500 Length: 1.701 GDIIS step was calculated using 21 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00239201 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05598 -0.00000 0.00001 -0.00000 0.00000 2.05599 R2 2.04034 -0.00000 0.00002 -0.00001 0.00001 2.04035 R3 2.05242 -0.00000 0.00002 -0.00001 0.00001 2.05243 R4 2.04691 -0.00000 0.00001 0.00000 0.00001 2.04692 R5 2.04988 -0.00000 0.00001 -0.00001 -0.00000 2.04988 R6 2.09113 -0.00000 0.00001 0.00001 0.00001 2.09114 R7 2.08644 -0.00000 -0.00002 -0.00001 -0.00003 2.08641 R8 2.07766 0.00000 -0.00000 0.00001 0.00001 2.07767 R9 2.07995 -0.00000 0.00004 -0.00001 0.00003 2.07999 R10 2.06934 -0.00000 -0.00000 -0.00000 -0.00000 2.06934 R11 2.07537 0.00000 0.00001 0.00000 0.00001 2.07537 R12 2.06669 -0.00000 0.00000 0.00000 0.00000 2.06669 R13 2.07679 -0.00000 -0.00001 0.00001 0.00000 2.07679 R14 2.06595 0.00000 0.00001 -0.00000 0.00001 2.06597 R15 2.06881 -0.00000 -0.00004 0.00001 -0.00003 2.06878 R16 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R17 2.06919 0.00000 0.00002 -0.00002 0.00001 2.06919 R18 2.06473 -0.00000 -0.00001 0.00001 -0.00000 2.06473 R19 2.06512 -0.00000 -0.00000 -0.00000 -0.00001 2.06511 R20 1.91036 -0.00000 0.00001 0.00000 0.00001 1.91037 R21 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 R22 1.91058 -0.00000 0.00002 -0.00000 0.00002 1.91059 R23 1.90772 0.00000 0.00002 0.00000 0.00002 1.90775 R24 1.85194 0.00000 0.00000 -0.00001 -0.00001 1.85193 R25 1.84829 0.00000 -0.00000 0.00001 0.00001 1.84829 R26 1.86404 -0.00000 -0.00001 -0.00000 -0.00001 1.86403 R27 2.53387 -0.00000 -0.00001 -0.00000 -0.00001 2.53386 R28 2.53059 0.00001 0.00002 0.00000 0.00002 2.53061 R29 2.46527 -0.00001 -0.00001 0.00000 -0.00000 2.46527 R30 2.62425 -0.00002 -0.00000 0.00000 0.00000 2.62425 R31 2.63312 -0.00001 -0.00000 0.00001 0.00000 2.63312 R32 2.67294 -0.00000 -0.00003 0.00001 -0.00002 2.67293 R33 2.62192 -0.00002 -0.00001 -0.00002 -0.00003 2.62189 R34 2.52263 0.00000 0.00000 -0.00000 0.00000 2.52264 R35 2.63519 -0.00001 -0.00001 -0.00001 -0.00002 2.63517 R36 2.55087 -0.00000 -0.00002 0.00000 -0.00002 2.55084 R37 2.55382 -0.00001 0.00006 -0.00002 0.00005 2.55387 R38 2.52857 -0.00000 -0.00001 0.00000 -0.00001 2.52856 R39 2.85627 -0.00000 -0.00002 -0.00000 -0.00002 2.85625 R40 2.65010 0.00000 0.00001 0.00000 0.00001 2.65011 R41 2.55497 0.00001 0.00001 -0.00001 0.00000 2.55497 R42 2.59993 -0.00001 0.00005 -0.00003 0.00002 2.59996 R43 2.80205 -0.00003 -0.00004 -0.00002 -0.00006 2.80199 R44 2.87240 0.00001 0.00001 -0.00001 0.00001 2.87240 R45 2.60985 0.00004 0.00023 -0.00002 0.00020 2.61005 R46 2.32624 -0.00001 -0.00004 0.00000 -0.00004 2.32620 R47 2.93358 -0.00003 0.00001 0.00002 0.00003 2.93361 R48 2.90936 0.00000 0.00002 0.00002 0.00004 2.90940 R49 2.65383 0.00001 0.00003 -0.00003 0.00001 2.65384 R50 2.92141 0.00001 0.00010 -0.00005 0.00005 2.92146 R51 2.90457 -0.00001 0.00003 -0.00002 0.00002 2.90459 R52 2.66066 -0.00002 -0.00001 -0.00000 -0.00001 2.66066 R53 2.89527 0.00000 0.00006 -0.00001 0.00005 2.89532 R54 2.70561 0.00001 -0.00006 0.00001 -0.00005 2.70557 R55 2.94541 -0.00001 -0.00012 0.00001 -0.00012 2.94529 R56 2.67129 -0.00001 -0.00000 0.00001 0.00001 2.67130 R57 2.88873 0.00002 0.00001 -0.00001 0.00000 2.88873 R58 2.73903 0.00001 -0.00007 0.00002 -0.00005 2.73898 R59 2.86715 -0.00002 0.00000 0.00002 0.00002 2.86717 R60 2.69426 -0.00001 -0.00012 0.00002 -0.00010 2.69417 R61 2.70941 -0.00003 0.00000 0.00001 0.00001 2.70942 R62 2.72110 0.00001 -0.00012 0.00003 -0.00009 2.72101 R63 2.72684 0.00000 -0.00004 -0.00003 -0.00007 2.72678 R64 2.71481 -0.00002 0.00015 -0.00003 0.00013 2.71493 R65 2.71841 0.00003 -0.00010 0.00005 -0.00005 2.71835 R66 2.75046 0.00005 0.00012 0.00002 0.00013 2.75059 R67 3.02586 -0.00001 -0.00000 -0.00001 -0.00001 3.02585 R68 1.83735 -0.00000 0.00001 -0.00001 0.00000 1.83735 R69 3.03579 -0.00001 -0.00005 0.00000 -0.00004 3.03575 R70 1.83757 -0.00000 0.00002 -0.00001 0.00001 1.83758 R71 3.01029 -0.00003 -0.00007 -0.00000 -0.00007 3.01022 R72 1.85796 0.00003 0.00005 0.00001 0.00005 1.85801 R73 3.02523 -0.00002 0.00000 -0.00001 -0.00001 3.02523 R74 1.83634 -0.00001 0.00000 -0.00000 0.00000 1.83634 R75 2.81104 -0.00000 -0.00002 0.00001 -0.00001 2.81103 R76 2.81152 0.00003 -0.00000 0.00001 0.00001 2.81153 R77 2.78742 -0.00000 0.00000 -0.00000 0.00000 2.78743 R78 3.02664 0.00001 0.00012 -0.00002 0.00010 3.02674 R79 3.04746 0.00004 -0.00011 0.00001 -0.00010 3.04735 R80 3.00157 0.00005 0.00007 0.00002 0.00009 3.00166 R81 3.03656 -0.00003 0.00003 -0.00003 0.00000 3.03656 R82 3.13316 -0.00002 -0.00013 -0.00003 -0.00017 3.13299 A1 2.02010 -0.00000 0.00001 -0.00001 -0.00000 2.02010 A2 2.01354 -0.00000 0.00000 -0.00001 -0.00000 2.01354 A3 2.24945 0.00000 -0.00001 0.00001 0.00000 2.24946 A4 2.17110 0.00000 -0.00004 0.00002 -0.00002 2.17108 A5 2.13379 0.00001 0.00002 -0.00001 0.00001 2.13380 A6 1.97816 -0.00001 0.00001 -0.00000 0.00001 1.97817 A7 2.02989 0.00001 0.00000 -0.00000 0.00000 2.02989 A8 1.93289 -0.00000 0.00001 0.00001 0.00003 1.93292 A9 2.31904 -0.00000 -0.00001 -0.00002 -0.00003 2.31900 A10 2.21947 -0.00000 -0.00002 0.00001 -0.00001 2.21946 A11 1.83589 -0.00000 -0.00001 -0.00001 -0.00002 1.83587 A12 2.22781 0.00001 0.00002 0.00000 0.00003 2.22783 A13 2.05773 -0.00000 0.00002 -0.00001 0.00002 2.05775 A14 2.14427 -0.00001 -0.00004 -0.00000 -0.00004 2.14423 A15 2.08115 0.00001 0.00002 0.00001 0.00003 2.08118 A16 2.06586 0.00000 -0.00002 0.00002 -0.00001 2.06585 A17 2.06489 -0.00000 0.00002 -0.00002 0.00000 2.06489 A18 2.15235 -0.00000 0.00001 0.00000 0.00001 2.15236 A19 2.13567 0.00001 -0.00005 -0.00001 -0.00006 2.13560 A20 2.00607 -0.00000 0.00004 0.00002 0.00006 2.00613 A21 2.14112 -0.00000 0.00002 -0.00000 0.00002 2.14115 A22 2.08073 0.00000 0.00001 -0.00001 -0.00001 2.08073 A23 2.03625 -0.00000 -0.00001 0.00001 -0.00000 2.03625 A24 2.16619 0.00000 0.00000 0.00000 0.00001 2.16620 A25 2.02428 -0.00000 -0.00001 0.00001 -0.00000 2.02427 A26 2.12426 -0.00001 0.00000 0.00001 0.00001 2.12427 A27 2.13460 0.00001 0.00001 -0.00001 -0.00001 2.13459 A28 2.01713 0.00001 -0.00002 -0.00000 -0.00002 2.01711 A29 2.15924 0.00000 0.00006 -0.00000 0.00005 2.15929 A30 2.10625 -0.00001 -0.00004 0.00001 -0.00003 2.10622 A31 1.82904 0.00000 0.00005 -0.00002 0.00004 1.82908 A32 1.90715 -0.00001 0.00009 -0.00000 0.00009 1.90724 A33 1.93860 0.00000 -0.00006 0.00003 -0.00003 1.93857 A34 1.92587 0.00000 -0.00008 0.00000 -0.00008 1.92580 A35 1.93542 -0.00000 -0.00001 -0.00001 -0.00002 1.93541 A36 1.92559 0.00000 0.00001 -0.00001 0.00000 1.92559 A37 1.93389 0.00001 -0.00007 -0.00001 -0.00008 1.93381 A38 1.94797 -0.00001 -0.00005 -0.00001 -0.00006 1.94791 A39 1.94630 0.00001 -0.00005 0.00000 -0.00004 1.94625 A40 1.77448 0.00002 0.00009 -0.00000 0.00009 1.77457 A41 1.96304 -0.00001 0.00006 0.00001 0.00007 1.96312 A42 1.89125 -0.00001 0.00002 0.00001 0.00003 1.89128 A43 1.90056 -0.00001 0.00010 0.00001 0.00011 1.90067 A44 1.90388 0.00002 0.00006 0.00001 0.00007 1.90396 A45 1.89276 -0.00001 0.00021 -0.00005 0.00016 1.89292 A46 1.76379 -0.00001 -0.00007 0.00003 -0.00004 1.76375 A47 1.98538 0.00003 -0.00029 0.00001 -0.00028 1.98510 A48 2.01215 -0.00001 -0.00002 -0.00001 -0.00003 2.01212 A49 1.92097 0.00002 -0.00004 0.00000 -0.00004 1.92093 A50 1.93724 0.00001 -0.00002 -0.00001 -0.00002 1.93721 A51 1.89632 -0.00000 0.00007 -0.00000 0.00007 1.89638 A52 1.79609 -0.00002 0.00013 0.00001 0.00014 1.79623 A53 2.02508 -0.00001 -0.00006 -0.00002 -0.00008 2.02500 A54 1.88608 0.00000 -0.00008 0.00002 -0.00007 1.88602 A55 1.96522 -0.00001 -0.00003 0.00004 0.00001 1.96523 A56 1.94368 0.00000 0.00010 -0.00002 0.00008 1.94376 A57 1.94224 0.00000 0.00005 -0.00003 0.00003 1.94227 A58 1.80266 -0.00000 0.00009 -0.00000 0.00009 1.80275 A59 1.92858 0.00003 -0.00017 0.00006 -0.00011 1.92847 A60 1.87489 -0.00003 -0.00004 -0.00005 -0.00009 1.87480 A61 1.90497 -0.00000 -0.00011 0.00004 -0.00006 1.90490 A62 1.92309 -0.00002 0.00011 -0.00002 0.00010 1.92318 A63 1.88909 -0.00001 0.00007 0.00000 0.00008 1.88917 A64 1.98579 -0.00002 -0.00004 -0.00001 -0.00006 1.98573 A65 1.85697 -0.00002 0.00009 -0.00001 0.00007 1.85704 A66 1.90065 0.00006 -0.00012 -0.00000 -0.00012 1.90054 A67 1.89475 -0.00003 -0.00013 0.00000 -0.00012 1.89463 A68 1.91064 0.00000 -0.00008 0.00001 -0.00008 1.91056 A69 1.92827 0.00001 0.00009 0.00003 0.00012 1.92839 A70 1.98234 0.00004 0.00000 0.00001 0.00002 1.98236 A71 1.81399 0.00001 0.00011 0.00000 0.00012 1.81411 A72 1.93184 -0.00004 0.00002 -0.00006 -0.00004 1.93180 A73 1.92668 0.00000 -0.00002 0.00001 -0.00001 1.92668 A74 1.87243 -0.00001 -0.00001 0.00001 -0.00000 1.87243 A75 1.92075 0.00000 0.00007 -0.00002 0.00005 1.92080 A76 2.02292 -0.00001 -0.00010 0.00005 -0.00005 2.02287 A77 1.81219 0.00001 0.00007 -0.00003 0.00004 1.81223 A78 1.90786 0.00001 -0.00000 -0.00003 -0.00003 1.90783 A79 1.87869 -0.00001 0.00003 -0.00001 0.00003 1.87872 A80 1.86740 -0.00000 -0.00003 0.00004 0.00001 1.86741 A81 1.92468 0.00001 -0.00008 0.00000 -0.00008 1.92460 A82 2.03237 0.00000 0.00009 -0.00008 0.00001 2.03237 A83 1.85743 0.00000 -0.00006 0.00002 -0.00004 1.85739 A84 1.90265 0.00000 0.00004 0.00003 0.00007 1.90272 A85 1.90368 0.00001 0.00002 -0.00001 0.00001 1.90369 A86 1.91627 -0.00008 0.00005 -0.00002 0.00004 1.91631 A87 1.84617 -0.00003 0.00006 -0.00003 0.00003 1.84619 A88 1.95053 0.00004 -0.00010 -0.00000 -0.00010 1.95043 A89 1.91032 -0.00001 0.00002 -0.00002 0.00000 1.91032 A90 1.93379 0.00007 -0.00004 0.00008 0.00004 1.93382 A91 1.91274 0.00000 -0.00002 0.00004 0.00001 1.91276 A92 1.92310 -0.00005 0.00006 0.00006 0.00012 1.92321 A93 1.86133 -0.00001 0.00015 0.00002 0.00017 1.86150 A94 1.92497 0.00004 0.00005 0.00000 0.00005 1.92502 A95 1.91073 -0.00001 -0.00009 -0.00003 -0.00011 1.91062 A96 1.92990 0.00003 -0.00015 -0.00009 -0.00024 1.92967 A97 1.93494 -0.00000 0.00002 -0.00002 -0.00000 1.93494 A98 2.07331 -0.00000 -0.00001 -0.00000 -0.00001 2.07330 A99 1.83230 0.00001 -0.00002 -0.00000 -0.00002 1.83228 A100 1.84533 0.00001 -0.00001 0.00001 0.00000 1.84533 A101 2.23552 -0.00001 0.00008 -0.00001 0.00007 2.23559 A102 2.17493 0.00001 0.00008 0.00004 0.00013 2.17505 A103 2.05659 0.00001 -0.00002 -0.00000 -0.00002 2.05657 A104 2.11270 -0.00000 0.00008 -0.00005 0.00003 2.11273 A105 2.11288 -0.00000 0.00002 0.00007 0.00009 2.11297 A106 2.05817 0.00000 -0.00007 0.00002 -0.00005 2.05813 A107 2.02847 0.00000 -0.00009 0.00003 -0.00006 2.02841 A108 2.07900 -0.00001 -0.00011 0.00003 -0.00007 2.07893 A109 2.03480 -0.00000 -0.00007 -0.00005 -0.00013 2.03467 A110 2.00966 -0.00001 -0.00016 -0.00001 -0.00017 2.00948 A111 2.11061 -0.00001 -0.00014 -0.00003 -0.00018 2.11043 A112 1.94417 0.00000 0.00006 -0.00002 0.00004 1.94421 A113 1.95618 0.00000 -0.00003 -0.00004 -0.00007 1.95610 A114 1.89149 -0.00001 -0.00001 0.00001 0.00000 1.89150 A115 1.93528 -0.00000 0.00030 -0.00008 0.00022 1.93550 A116 1.94353 -0.00001 0.00007 0.00001 0.00008 1.94361 A117 1.89943 0.00000 0.00011 -0.00001 0.00010 1.89953 A118 1.85872 0.00000 -0.00000 -0.00001 -0.00001 1.85871 A119 1.90811 -0.00002 0.00005 0.00000 0.00005 1.90816 A120 1.91419 0.00003 -0.00011 -0.00005 -0.00015 1.91404 A121 2.13613 -0.00000 -0.00012 -0.00000 -0.00012 2.13601 A122 2.10421 0.00026 0.00011 -0.00002 0.00009 2.10431 A123 2.11250 0.00009 -0.00026 -0.00011 -0.00038 2.11213 A124 2.20711 0.00018 -0.00001 -0.00002 -0.00003 2.20708 A125 1.81090 0.00001 -0.00003 0.00001 -0.00001 1.81088 A126 2.01279 0.00000 0.00007 0.00002 0.00009 2.01288 A127 1.78132 -0.00001 -0.00007 -0.00002 -0.00009 1.78123 A128 2.02551 -0.00001 0.00000 -0.00005 -0.00005 2.02546 A129 1.77617 0.00000 0.00005 0.00004 0.00009 1.77626 A130 2.02214 0.00001 -0.00003 0.00000 -0.00003 2.02210 A131 2.05254 -0.00002 -0.00001 0.00002 0.00001 2.05256 A132 1.85849 0.00003 0.00001 -0.00002 -0.00001 1.85848 A133 1.72534 0.00002 -0.00001 0.00002 0.00001 1.72535 A134 1.98415 0.00004 0.00001 -0.00004 -0.00003 1.98412 A135 2.01683 0.00007 -0.00007 0.00003 -0.00004 2.01678 A136 1.79171 -0.00017 0.00008 -0.00000 0.00008 1.79179 A137 2.06650 -0.00000 0.00007 0.00004 0.00012 2.06662 A138 1.73572 -0.00011 -0.00002 -0.00006 -0.00008 1.73564 A139 1.74001 -0.00003 0.00014 0.00002 0.00015 1.74016 A140 2.07751 0.00003 0.00004 -0.00002 0.00002 2.07753 A141 1.96995 -0.00004 -0.00008 0.00008 -0.00001 1.96994 A142 1.82675 0.00015 -0.00015 -0.00007 -0.00022 1.82653 D1 3.12514 0.00001 -0.00001 0.00002 0.00001 3.12514 D2 -0.03154 -0.00001 0.00005 -0.00005 -0.00000 -0.03154 D3 -3.14111 -0.00001 0.00002 -0.00000 0.00002 -3.14109 D4 0.01552 0.00001 -0.00004 0.00007 0.00003 0.01555 D5 -3.10522 0.00000 0.00027 -0.00011 0.00016 -3.10506 D6 0.01913 -0.00001 0.00004 -0.00004 -0.00000 0.01913 D7 3.10548 -0.00001 -0.00023 0.00009 -0.00014 3.10534 D8 0.20735 -0.00003 -0.00096 -0.00007 -0.00104 0.20631 D9 -0.01929 0.00000 0.00000 0.00002 0.00002 -0.01927 D10 -2.91742 -0.00002 -0.00073 -0.00014 -0.00088 -2.91829 D11 0.04366 0.00000 -0.00007 0.00011 0.00004 0.04369 D12 -3.09235 0.00000 -0.00001 0.00010 0.00009 -3.09227 D13 3.13641 -0.00001 0.00001 -0.00002 -0.00002 3.13640 D14 0.00040 -0.00001 0.00007 -0.00003 0.00004 0.00044 D15 -0.05772 -0.00001 0.00008 -0.00009 -0.00000 -0.05772 D16 3.09196 -0.00001 0.00011 -0.00007 0.00003 3.09200 D17 -3.13698 0.00001 -0.00002 0.00008 0.00006 -3.13692 D18 0.01270 0.00000 0.00001 0.00009 0.00010 0.01280 D19 -0.01175 0.00001 -0.00006 0.00004 -0.00002 -0.01177 D20 3.07009 -0.00000 0.00003 -0.00012 -0.00008 3.07001 D21 -0.00061 0.00000 0.00001 -0.00004 -0.00003 -0.00064 D22 3.13418 0.00001 -0.00007 -0.00003 -0.00009 3.13409 D23 0.01046 0.00001 -0.00004 0.00001 -0.00003 0.01042 D24 2.91941 0.00002 0.00066 0.00016 0.00082 2.92023 D25 -3.12552 0.00000 0.00002 -0.00000 0.00002 -3.12550 D26 -0.21657 0.00001 0.00072 0.00015 0.00087 -0.21570 D27 0.03248 -0.00000 -0.00004 0.00001 -0.00003 0.03245 D28 -3.11690 0.00000 -0.00006 -0.00000 -0.00006 -3.11696 D29 -2.97375 0.00001 0.00018 -0.00011 0.00006 -2.97369 D30 -0.34387 -0.00000 -0.00036 0.00006 -0.00030 -0.34417 D31 0.17603 0.00001 0.00020 -0.00010 0.00010 0.17614 D32 2.80591 -0.00001 -0.00034 0.00008 -0.00026 2.80565 D33 0.01800 0.00000 0.00001 -0.00000 0.00001 0.01801 D34 3.13096 -0.00001 0.00064 0.00008 0.00071 3.13168 D35 -3.10894 0.00000 -0.00022 -0.00003 -0.00024 -3.10918 D36 0.00403 -0.00000 0.00041 0.00005 0.00046 0.00449 D37 -0.97737 0.00001 -0.00146 -0.00009 -0.00155 -0.97892 D38 1.02488 0.00001 -0.00139 -0.00011 -0.00150 1.02338 D39 -3.11356 0.00001 -0.00145 -0.00012 -0.00157 -3.11513 D40 2.14957 0.00001 -0.00123 -0.00007 -0.00130 2.14827 D41 -2.13136 0.00001 -0.00116 -0.00009 -0.00125 -2.13261 D42 0.01338 0.00001 -0.00122 -0.00010 -0.00132 0.01206 D43 3.09474 -0.00001 0.00103 0.00006 0.00109 3.09583 D44 -0.09479 -0.00002 0.00295 0.00048 0.00343 -0.09137 D45 -0.02018 -0.00000 0.00044 -0.00001 0.00043 -0.01975 D46 3.07347 -0.00002 0.00237 0.00040 0.00277 3.07624 D47 -0.00298 0.00001 -0.00007 -0.00007 -0.00013 -0.00311 D48 -3.13450 0.00001 -0.00036 -0.00004 -0.00040 -3.13490 D49 3.13288 0.00000 -0.00037 -0.00012 -0.00049 3.13239 D50 0.00136 0.00001 -0.00066 -0.00010 -0.00076 0.00060 D51 -3.12973 -0.00000 -0.00061 -0.00002 -0.00062 -3.13036 D52 0.05981 0.00001 -0.00253 -0.00043 -0.00296 0.05685 D53 0.01746 0.00000 -0.00031 0.00004 -0.00027 0.01719 D54 -3.07619 0.00002 -0.00224 -0.00037 -0.00261 -3.07879 D55 3.13381 -0.00000 -0.00006 -0.00016 -0.00021 3.13359 D56 -0.04371 -0.00000 -0.00006 -0.00011 -0.00018 -0.04389 D57 -0.01792 -0.00000 0.00023 -0.00018 0.00005 -0.01787 D58 3.08775 -0.00001 0.00023 -0.00014 0.00009 3.08784 D59 -2.13356 -0.00001 0.00125 0.00011 0.00136 -2.13221 D60 2.12319 -0.00001 0.00123 0.00011 0.00134 2.12453 D61 -0.01597 -0.00001 0.00133 0.00012 0.00145 -0.01452 D62 1.01874 -0.00000 0.00095 0.00013 0.00108 1.01981 D63 -1.00770 -0.00000 0.00093 0.00014 0.00106 -1.00664 D64 3.13633 -0.00001 0.00102 0.00015 0.00117 3.13750 D65 -2.96881 0.00002 0.00045 0.00003 0.00048 -2.96834 D66 -0.36748 -0.00002 -0.00035 -0.00016 -0.00051 -0.36799 D67 0.20752 0.00002 0.00046 -0.00001 0.00044 0.20796 D68 2.80886 -0.00002 -0.00035 -0.00020 -0.00054 2.80831 D69 -0.62241 0.00000 0.00069 0.00000 0.00070 -0.62171 D70 -2.68822 -0.00001 0.00066 0.00001 0.00067 -2.68755 D71 1.53946 0.00000 0.00071 -0.00001 0.00069 1.54015 D72 1.44992 0.00000 0.00066 -0.00002 0.00064 1.45056 D73 -0.61589 -0.00001 0.00063 -0.00001 0.00061 -0.61528 D74 -2.67140 0.00000 0.00067 -0.00003 0.00064 -2.67076 D75 -2.81406 -0.00000 0.00076 -0.00000 0.00075 -2.81331 D76 1.40332 -0.00002 0.00073 -0.00000 0.00073 1.40404 D77 -0.65220 0.00000 0.00077 -0.00002 0.00075 -0.65144 D78 -1.78315 0.00000 -0.00055 -0.00003 -0.00058 -1.78372 D79 0.37253 -0.00003 -0.00051 -0.00003 -0.00054 0.37199 D80 2.46530 0.00002 -0.00062 -0.00005 -0.00067 2.46463 D81 2.43780 -0.00001 -0.00049 -0.00002 -0.00051 2.43728 D82 -1.68972 -0.00004 -0.00046 -0.00002 -0.00048 -1.69019 D83 0.40306 0.00001 -0.00057 -0.00004 -0.00061 0.40245 D84 0.36655 -0.00000 -0.00062 -0.00003 -0.00065 0.36590 D85 2.52222 -0.00004 -0.00058 -0.00003 -0.00061 2.52160 D86 -1.66819 0.00001 -0.00069 -0.00005 -0.00074 -1.66893 D87 -0.82547 -0.00002 -0.00004 0.00001 -0.00003 -0.82550 D88 1.35942 -0.00001 -0.00012 0.00001 -0.00010 1.35931 D89 -2.97617 0.00000 0.00003 0.00002 0.00006 -2.97612 D90 0.60602 0.00000 0.00016 -0.00008 0.00008 0.60611 D91 -1.49269 0.00001 0.00001 -0.00007 -0.00007 -1.49276 D92 2.78985 0.00002 0.00008 -0.00004 0.00004 2.78989 D93 2.60917 0.00001 0.00024 -0.00005 0.00019 2.60936 D94 0.51046 0.00002 0.00008 -0.00005 0.00004 0.51050 D95 -1.49019 0.00003 0.00016 -0.00001 0.00015 -1.49004 D96 -1.50698 0.00001 0.00001 -0.00003 -0.00002 -1.50700 D97 2.67750 0.00001 -0.00014 -0.00003 -0.00017 2.67732 D98 0.67685 0.00003 -0.00007 0.00001 -0.00006 0.67678 D99 -2.93532 -0.00001 0.00039 0.00011 0.00050 -2.93481 D100 -0.80565 0.00000 0.00019 0.00013 0.00033 -0.80533 D101 1.29501 -0.00002 0.00029 0.00008 0.00036 1.29537 D102 1.34721 0.00000 0.00028 0.00008 0.00037 1.34758 D103 -2.80631 0.00001 0.00009 0.00011 0.00019 -2.80612 D104 -0.70565 -0.00000 0.00018 0.00005 0.00023 -0.70542 D105 -0.80147 -0.00002 0.00071 0.00005 0.00076 -0.80072 D106 1.32819 -0.00000 0.00051 0.00008 0.00058 1.32877 D107 -2.85434 -0.00002 0.00060 0.00002 0.00062 -2.85372 D108 2.25428 -0.00006 -0.00158 -0.00038 -0.00196 2.25232 D109 -1.91155 -0.00007 -0.00149 -0.00039 -0.00188 -1.91343 D110 0.11449 -0.00007 -0.00182 -0.00035 -0.00217 0.11232 D111 2.78580 -0.00001 -0.00056 0.00006 -0.00050 2.78530 D112 0.65300 -0.00000 -0.00046 0.00000 -0.00046 0.65255 D113 -1.43932 -0.00001 -0.00045 0.00003 -0.00042 -1.43974 D114 -1.44302 0.00001 -0.00054 0.00007 -0.00048 -1.44349 D115 2.70737 0.00002 -0.00044 0.00001 -0.00044 2.70693 D116 0.61504 0.00001 -0.00044 0.00004 -0.00040 0.61465 D117 0.70809 -0.00002 -0.00059 0.00006 -0.00052 0.70757 D118 -1.42471 -0.00000 -0.00048 0.00000 -0.00048 -1.42519 D119 2.76615 -0.00001 -0.00048 0.00003 -0.00044 2.76571 D120 1.24386 -0.00001 -0.00089 -0.00004 -0.00093 1.24294 D121 -0.93074 -0.00002 -0.00084 -0.00003 -0.00087 -0.93161 D122 -2.93584 0.00000 -0.00091 -0.00004 -0.00096 -2.93679 D123 1.94813 -0.00002 -0.00029 -0.00001 -0.00030 1.94782 D124 -0.14710 -0.00001 -0.00034 0.00000 -0.00034 -0.14744 D125 -2.27175 -0.00001 -0.00040 -0.00000 -0.00040 -2.27215 D126 -2.22169 -0.00003 -0.00023 0.00002 -0.00020 -2.22189 D127 1.96627 -0.00001 -0.00027 0.00003 -0.00024 1.96603 D128 -0.15837 -0.00002 -0.00033 0.00003 -0.00030 -0.15867 D129 -0.18275 -0.00000 -0.00039 0.00007 -0.00032 -0.18307 D130 -2.27798 0.00001 -0.00044 0.00008 -0.00036 -2.27834 D131 1.88056 -0.00000 -0.00050 0.00008 -0.00042 1.88014 D132 1.50788 0.00002 -0.00031 0.00018 -0.00012 1.50776 D133 -0.68892 0.00000 -0.00018 0.00011 -0.00007 -0.68899 D134 -2.64353 0.00001 -0.00018 0.00011 -0.00007 -2.64360 D135 0.95505 0.00001 -0.00030 0.00004 -0.00026 0.95479 D136 3.06986 -0.00001 -0.00031 0.00001 -0.00029 3.06956 D137 -1.07783 0.00005 -0.00038 0.00004 -0.00034 -1.07817 D138 -1.19073 0.00004 -0.00022 0.00001 -0.00021 -1.19094 D139 0.92407 0.00002 -0.00022 -0.00002 -0.00024 0.92383 D140 3.05957 0.00008 -0.00029 0.00001 -0.00028 3.05928 D141 3.02455 0.00003 -0.00022 0.00004 -0.00018 3.02437 D142 -1.14383 0.00001 -0.00022 0.00001 -0.00022 -1.14404 D143 0.99167 0.00007 -0.00029 0.00004 -0.00026 0.99141 D144 -2.06839 0.00002 0.00037 0.00002 0.00039 -2.06800 D145 -0.02306 0.00001 0.00032 0.00006 0.00038 -0.02267 D146 2.12408 0.00001 0.00026 0.00003 0.00029 2.12437 D147 -2.70603 0.00004 -0.00018 0.00019 0.00001 -2.70602 D148 1.46320 0.00005 -0.00022 0.00010 -0.00012 1.46308 D149 -0.65271 0.00002 -0.00005 0.00019 0.00014 -0.65257 D150 1.45633 0.00005 0.00004 0.00017 0.00021 1.45655 D151 -0.65763 0.00005 0.00000 0.00008 0.00008 -0.65754 D152 -2.77354 0.00002 0.00017 0.00017 0.00035 -2.77319 D153 -0.57638 0.00004 -0.00011 0.00019 0.00008 -0.57630 D154 -2.69034 0.00004 -0.00015 0.00011 -0.00005 -2.69038 D155 1.47694 0.00001 0.00002 0.00020 0.00022 1.47715 D156 -1.38911 0.00001 -0.00031 -0.00006 -0.00037 -1.38949 D157 0.64038 -0.00001 -0.00036 -0.00004 -0.00040 0.63998 D158 2.77479 0.00002 -0.00028 -0.00005 -0.00033 2.77446 D159 -2.99912 -0.00001 0.00064 -0.00005 0.00059 -2.99852 D160 0.42830 -0.00003 -0.00021 -0.00023 -0.00045 0.42785 D161 -0.83783 -0.00001 0.00054 0.00001 0.00055 -0.83728 D162 2.58958 -0.00003 -0.00032 -0.00017 -0.00049 2.58909 D163 1.20175 -0.00001 0.00057 -0.00002 0.00055 1.20230 D164 -1.65402 -0.00003 -0.00029 -0.00020 -0.00049 -1.65451 D165 1.68633 -0.00001 0.00012 -0.00007 0.00005 1.68639 D166 -0.37583 -0.00001 0.00008 -0.00006 0.00002 -0.37582 D167 -2.54467 -0.00001 0.00015 -0.00008 0.00007 -2.54460 D168 3.10278 0.00003 0.00037 0.00038 0.00075 3.10353 D169 -0.08831 0.00001 0.00235 0.00080 0.00316 -0.08515 D170 -1.07913 0.00001 0.00045 0.00035 0.00079 -1.07834 D171 2.01297 0.00000 0.00243 0.00077 0.00321 2.01618 D172 1.02151 0.00002 0.00046 0.00034 0.00080 1.02231 D173 -2.16957 0.00001 0.00245 0.00076 0.00321 -2.16636 D174 1.73372 0.00001 0.00041 0.00001 0.00041 1.73414 D175 -0.29904 0.00002 0.00044 0.00000 0.00045 -0.29860 D176 -2.50420 0.00001 0.00035 0.00007 0.00042 -2.50378 D177 2.72965 -0.00008 -0.00023 0.00005 -0.00018 2.72947 D178 0.68095 -0.00007 -0.00030 0.00009 -0.00021 0.68074 D179 -1.47781 -0.00015 -0.00016 0.00006 -0.00010 -1.47791 D180 -2.07127 0.00006 0.00121 0.00019 0.00139 -2.06988 D181 -0.00327 0.00005 0.00122 0.00022 0.00145 -0.00182 D182 2.12106 0.00010 0.00113 0.00015 0.00128 2.12234 D183 2.74201 0.00000 0.00014 -0.00003 0.00011 2.74212 D184 0.50743 0.00001 0.00011 0.00001 0.00012 0.50755 D185 -1.70008 0.00001 0.00016 0.00001 0.00017 -1.69992 D186 -1.55046 -0.00003 -0.00180 -0.00044 -0.00224 -1.55270 D187 0.67623 -0.00003 -0.00173 -0.00043 -0.00217 0.67407 D188 2.88774 -0.00003 -0.00174 -0.00043 -0.00217 2.88557 D189 1.25403 0.00000 0.00043 0.00002 0.00045 1.25448 D190 -0.99499 -0.00007 0.00041 0.00009 0.00050 -0.99449 D191 -2.84684 0.00010 0.00033 0.00009 0.00041 -2.84643 D192 -0.64324 -0.00001 -0.00312 -0.00044 -0.00355 -0.64679 D193 -2.92070 0.00004 -0.00321 -0.00038 -0.00359 -2.92429 D194 1.49871 -0.00008 -0.00308 -0.00030 -0.00338 1.49533 D195 -3.04019 0.00003 0.00014 -0.00020 -0.00005 -3.04024 D196 -1.17213 0.00003 0.00011 -0.00018 -0.00007 -1.17220 D197 1.04158 0.00003 0.00013 -0.00021 -0.00008 1.04149 D198 1.72181 0.00000 0.00009 -0.00010 -0.00001 1.72180 D199 -0.56637 -0.00003 0.00009 -0.00007 0.00001 -0.56636 D200 -2.75749 -0.00003 0.00011 -0.00009 0.00003 -2.75746 D201 2.73898 0.00003 -0.00091 -0.00030 -0.00120 2.73777 D202 0.46863 0.00010 -0.00102 -0.00028 -0.00130 0.46733 D203 -1.75157 -0.00000 -0.00080 -0.00031 -0.00111 -1.75268 D204 -2.66688 0.00005 0.00076 0.00014 0.00090 -2.66598 D205 -0.45973 0.00007 0.00070 0.00020 0.00090 -0.45884 D206 1.70994 0.00005 0.00073 0.00016 0.00089 1.71083 D207 -3.03035 0.00006 -0.00072 -0.00004 -0.00077 -3.03111 D208 -0.82132 0.00002 -0.00059 0.00006 -0.00053 -0.82185 D209 1.46343 0.00015 -0.00071 0.00003 -0.00068 1.46275 Item Value Threshold Converged? Maximum Force 0.000256 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.016377 0.010000 NO RMS Displacement 0.002394 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.100119 -4.282110 -4.041898 2 1 0 -1.784699 -0.676868 1.288955 3 1 0 7.459594 0.513163 3.364992 4 1 0 5.242985 0.848534 2.416536 5 1 0 6.100757 -1.577542 -0.896026 6 1 0 9.155402 -0.219866 1.576494 7 1 0 8.582032 -1.638375 2.428977 8 1 0 -5.730645 1.318752 0.952048 9 1 0 2.851031 0.880219 2.560408 10 1 0 -4.029173 -0.325536 1.366920 11 1 0 3.487674 -1.370698 2.005032 12 1 0 -4.896830 1.890729 -1.663377 13 1 0 1.877752 1.165310 -0.321915 14 1 0 -4.387398 -1.407081 -1.474872 15 1 0 4.121666 -0.714569 -0.703142 16 1 0 -4.296027 3.367387 0.215971 17 1 0 -3.177950 2.151172 0.884700 18 1 0 3.273599 3.310919 1.293725 19 1 0 1.529615 3.016518 1.540025 20 1 0 1.882633 -4.377109 -2.053751 21 1 0 1.839237 -3.277531 -0.707632 22 1 0 10.408247 -2.972976 -0.676945 23 1 0 10.265869 -1.896087 0.655251 24 1 0 -7.254743 0.102511 -0.131448 25 1 0 0.407466 0.693232 1.345057 26 1 0 1.305388 -1.561212 0.744401 27 6 0 -1.726214 -3.815387 -3.133015 28 6 0 -1.631165 -1.363878 0.470290 29 6 0 -0.754668 -2.746886 -0.901481 30 6 0 -2.029906 -2.488784 -1.400159 31 6 0 0.064431 -3.594436 -1.683407 32 6 0 7.200119 0.021118 2.432160 33 6 0 5.973453 0.211615 1.932760 34 6 0 6.447021 -1.146012 0.037014 35 6 0 7.708620 -1.398149 0.452686 36 6 0 8.521500 -2.269180 -0.429963 37 6 0 8.249497 -0.829902 1.754600 38 6 0 -5.442287 0.725004 0.072778 39 6 0 2.331176 0.487651 1.673199 40 6 0 -4.658888 -0.545802 0.498545 41 6 0 3.068203 -0.778855 1.180473 42 6 0 -4.399758 1.459205 -0.790012 43 6 0 2.563257 1.442352 0.491173 44 6 0 -3.804315 -0.850971 -0.735968 45 6 0 4.191151 -0.206125 0.263882 46 6 0 -3.626499 2.540456 -0.035202 47 6 0 2.364560 2.904582 0.843913 48 7 0 -2.578680 -2.989432 -2.509309 49 7 0 -0.469065 -4.134350 -2.799636 50 7 0 -0.533270 -2.039935 0.271637 51 7 0 -2.600993 -1.592954 -0.496884 52 7 0 5.546928 -0.369724 0.729935 53 7 0 1.341926 -3.887425 -1.353887 54 7 0 9.811934 -2.513152 -0.002274 55 8 0 -7.086573 -3.217206 1.897452 56 8 0 -5.891128 -1.433457 3.222976 57 8 0 -1.177162 1.549882 -2.331777 58 8 0 1.262073 5.612110 -1.583547 59 8 0 8.093034 -2.787421 -1.461050 60 8 0 -7.763401 -0.723645 1.525010 61 8 0 -0.725970 1.706383 0.260352 62 8 0 0.087589 5.019444 0.708780 63 8 0 -3.466767 0.450486 -1.251301 64 8 0 3.914768 1.195340 0.110385 65 8 0 -6.552594 0.426297 -0.733571 66 8 0 0.982446 0.263751 2.009567 67 8 0 2.217084 -1.562097 0.367843 68 8 0 -5.449707 -1.703617 0.788203 69 8 0 -2.598749 3.107923 -0.866443 70 8 0 2.105530 3.688942 -0.354548 71 8 0 -0.209212 3.605100 -1.467623 72 15 0 -6.662137 -1.674558 1.834415 73 15 0 -1.155015 2.399283 -0.984376 74 15 0 0.769938 4.535283 -0.506019 75 1 0 -7.842570 -3.401181 1.314397 76 1 0 -6.496169 -1.164127 3.934986 77 1 0 -1.929760 0.918698 -2.287930 78 1 0 0.626081 6.342991 -1.658551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810746 0.0299670 0.0251311 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7627.0820464488 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165365 A.U. after 7 cycles Convg = 0.8942D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000201447 RMS 0.000029893 Step number 110 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.39D+00 RLast= 1.40D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.52060 0.00050 0.00156 0.00210 0.00250 Eigenvalues --- 0.00272 0.00311 0.00393 0.00443 0.00576 Eigenvalues --- 0.00642 0.00796 0.00899 0.01000 0.01097 Eigenvalues --- 0.01152 0.01357 0.01532 0.01602 0.01817 Eigenvalues --- 0.01826 0.01944 0.02089 0.02201 0.02232 Eigenvalues --- 0.02256 0.02314 0.02328 0.02390 0.02457 Eigenvalues --- 0.02598 0.02618 0.02686 0.02706 0.02818 Eigenvalues --- 0.02865 0.03135 0.03272 0.03427 0.03658 Eigenvalues --- 0.03729 0.03887 0.03980 0.04125 0.04228 Eigenvalues --- 0.04440 0.04570 0.04775 0.04854 0.04997 Eigenvalues --- 0.05017 0.05034 0.05211 0.05329 0.05457 Eigenvalues --- 0.05638 0.05666 0.05717 0.05808 0.05843 Eigenvalues --- 0.05905 0.06046 0.06151 0.06305 0.06393 Eigenvalues --- 0.06616 0.06968 0.07113 0.07147 0.07639 Eigenvalues --- 0.08089 0.08294 0.08535 0.08727 0.08823 Eigenvalues --- 0.10006 0.10407 0.11059 0.11114 0.11565 Eigenvalues --- 0.11988 0.12044 0.12682 0.13421 0.14127 Eigenvalues --- 0.14397 0.14499 0.14733 0.15069 0.15248 Eigenvalues --- 0.15386 0.15606 0.15675 0.15844 0.15898 Eigenvalues --- 0.15934 0.15963 0.15985 0.16000 0.16006 Eigenvalues --- 0.16060 0.16108 0.16172 0.16430 0.16587 Eigenvalues --- 0.16722 0.16919 0.17158 0.17572 0.18077 Eigenvalues --- 0.18721 0.19111 0.19775 0.19916 0.20550 Eigenvalues --- 0.20697 0.21011 0.21233 0.21547 0.21845 Eigenvalues --- 0.22001 0.22095 0.22501 0.23091 0.23371 Eigenvalues --- 0.23512 0.23642 0.24039 0.24541 0.24795 Eigenvalues --- 0.24847 0.25013 0.25131 0.25158 0.25349 Eigenvalues --- 0.25592 0.25636 0.26235 0.26721 0.26985 Eigenvalues --- 0.27566 0.27800 0.28161 0.29104 0.29479 Eigenvalues --- 0.29875 0.33478 0.33845 0.33955 0.34051 Eigenvalues --- 0.34086 0.34112 0.34224 0.34253 0.34276 Eigenvalues --- 0.34314 0.34315 0.34398 0.34442 0.34489 Eigenvalues --- 0.34576 0.34716 0.35946 0.36435 0.37129 Eigenvalues --- 0.37876 0.38567 0.39383 0.39525 0.39985 Eigenvalues --- 0.40680 0.41477 0.42039 0.42927 0.43660 Eigenvalues --- 0.44114 0.44338 0.44717 0.46957 0.47880 Eigenvalues --- 0.48411 0.48568 0.48948 0.49818 0.50374 Eigenvalues --- 0.50814 0.50941 0.51193 0.51767 0.52433 Eigenvalues --- 0.52443 0.53070 0.53330 0.53772 0.54681 Eigenvalues --- 0.55402 0.55650 0.56179 0.56860 0.57414 Eigenvalues --- 0.59871 0.60201 0.60954 0.61163 0.61546 Eigenvalues --- 0.62365 0.65415 0.67292 0.69531 0.74204 Eigenvalues --- 0.76408 0.76814 0.77283 0.77713 0.85654 Eigenvalues --- 0.91944 0.93452 0.93959 0.94855 0.98518 Eigenvalues --- 0.99206 0.99450 1.00091 1.00636 1.00739 Eigenvalues --- 1.48772 5.05884 16.858601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.520602 Eigenvector: 1 R1 0.01022 R2 0.00360 R3 0.01441 R4 0.01839 R5 0.00392 R6 0.00227 R7 -0.00514 R8 -0.01065 R9 0.03015 R10 0.00288 R11 -0.01016 R12 0.00532 R13 -0.00021 R14 0.00015 R15 0.00089 R16 -0.00116 R17 -0.00445 R18 0.00464 R19 0.00118 R20 0.00184 R21 0.02116 R22 0.03014 R23 0.03434 R24 -0.00749 R25 0.02195 R26 0.03406 R27 -0.00120 R28 -0.01026 R29 -0.00181 R30 -0.00913 R31 -0.00815 R32 0.02349 R33 0.02246 R34 -0.00831 R35 0.03090 R36 0.00495 R37 -0.03955 R38 -0.01275 R39 -0.01226 R40 0.01320 R41 0.00987 R42 0.01088 R43 0.01373 R44 -0.00762 R45 0.05724 R46 -0.01724 R47 -0.01818 R48 0.01306 R49 0.00903 R50 0.02797 R51 -0.01158 R52 0.07663 R53 -0.01750 R54 -0.00139 R55 -0.01474 R56 -0.03331 R57 0.01394 R58 0.00236 R59 0.04654 R60 0.01313 R61 -0.00534 R62 0.01694 R63 -0.01138 R64 0.01290 R65 0.07486 R66 -0.04500 R67 0.03123 R68 0.01230 R69 0.03184 R70 0.02422 R71 0.00113 R72 -0.01372 R73 0.04652 R74 0.02497 R75 0.00658 R76 -0.00454 R77 0.01154 R78 -0.06510 R79 -0.04218 R80 0.02743 R81 -0.05216 R82 -0.10765 A1 0.00121 A2 0.00155 A3 -0.00202 A4 0.00967 A5 -0.01588 A6 0.00726 A7 -0.01316 A8 -0.01002 A9 0.02545 A10 0.01326 A11 0.00694 A12 -0.02025 A13 -0.00170 A14 0.02793 A15 -0.02637 A16 -0.00638 A17 -0.00119 A18 0.00768 A19 -0.01201 A20 -0.00343 A21 0.01592 A22 -0.01890 A23 0.02036 A24 -0.00136 A25 0.00159 A26 0.01403 A27 -0.01551 A28 -0.02166 A29 0.01017 A30 0.01183 A31 -0.00351 A32 0.01280 A33 0.00343 A34 -0.00558 A35 0.00543 A36 -0.01186 A37 0.00984 A38 0.01023 A39 -0.00525 A40 0.00307 A41 -0.02373 A42 0.00682 A43 -0.02198 A44 -0.01957 A45 0.05420 A46 0.01351 A47 0.00500 A48 -0.03669 A49 -0.01221 A50 -0.02142 A51 -0.00430 A52 0.01688 A53 0.02718 A54 -0.00728 A55 -0.00127 A56 0.01354 A57 0.00146 A58 0.02647 A59 -0.02897 A60 -0.01030 A61 -0.00189 A62 -0.02543 A63 0.01332 A64 -0.01109 A65 -0.00088 A66 0.02846 A67 0.01237 A68 0.01973 A69 0.00300 A70 0.02226 A71 -0.00961 A72 -0.04851 A73 0.02160 A74 -0.00779 A75 -0.02685 A76 -0.06986 A77 -0.00281 A78 0.08744 A79 0.02947 A80 0.01940 A81 -0.01866 A82 -0.00660 A83 -0.02766 A84 0.00277 A85 0.00876 A86 -0.02375 A87 -0.06498 A88 0.00684 A89 0.00402 A90 0.06474 A91 -0.00811 A92 -0.03193 A93 0.06994 A94 0.09023 A95 -0.01947 A96 -0.10197 A97 0.00086 A98 0.00430 A99 0.00352 A100 -0.00856 A101 0.02969 A102 -0.01972 A103 -0.02384 A104 -0.03279 A105 0.05892 A106 0.02117 A107 -0.01060 A108 0.02966 A109 0.01517 A110 0.01927 A111 0.00320 A112 -0.01437 A113 -0.00126 A114 0.03081 A115 0.02728 A116 -0.00234 A117 0.03564 A118 -0.00871 A119 0.04415 A120 -0.09823 A121 0.03343 A122 0.11567 A123 -0.04443 A124 -0.08736 A125 -0.02525 A126 -0.00299 A127 0.02293 A128 0.02460 A129 -0.01935 A130 -0.00345 A131 0.03019 A132 -0.06640 A133 0.02712 A134 0.05593 A135 -0.08011 A136 0.02743 A137 0.00618 A138 0.03451 A139 0.05666 A140 0.00592 A141 0.03468 A142 -0.14630 D1 -0.02592 D2 0.03662 D3 0.03033 D4 -0.03200 D5 -0.01708 D6 0.04985 D7 0.03787 D8 0.03582 D9 -0.02772 D10 -0.02977 D11 -0.01352 D12 -0.00409 D13 0.02796 D14 0.03740 D15 0.01982 D16 0.03911 D17 -0.03144 D18 -0.01215 D19 -0.05357 D20 -0.00460 D21 -0.01250 D22 -0.02388 D23 -0.00712 D24 0.00353 D25 0.00222 D26 0.01288 D27 0.00008 D28 -0.01824 D29 -0.07118 D30 0.01540 D31 -0.05175 D32 0.03482 D33 -0.00088 D34 0.02127 D35 -0.01002 D36 0.01213 D37 -0.03555 D38 -0.03559 D39 -0.04060 D40 -0.02646 D41 -0.02650 D42 -0.03150 D43 0.03152 D44 0.08992 D45 0.01104 D46 0.06945 D47 -0.02093 D48 -0.03235 D49 -0.00173 D50 -0.01314 D51 0.00814 D52 -0.04774 D53 -0.01049 D54 -0.06638 D55 -0.01601 D56 -0.00494 D57 -0.00434 D58 0.00673 D59 0.02126 D60 0.02015 D61 0.03170 D62 0.00901 D63 0.00790 D64 0.01945 D65 -0.03629 D66 0.04117 D67 -0.04699 D68 0.03048 D69 -0.01971 D70 0.00162 D71 -0.01483 D72 -0.00182 D73 0.01951 D74 0.00306 D75 -0.00233 D76 0.01900 D77 0.00255 D78 0.00230 D79 -0.04009 D80 -0.01188 D81 -0.01544 D82 -0.05783 D83 -0.02962 D84 0.00710 D85 -0.03529 D86 -0.00708 D87 0.03766 D88 0.02827 D89 0.02353 D90 0.00333 D91 -0.02867 D92 -0.01806 D93 -0.02050 D94 -0.05250 D95 -0.04189 D96 -0.05349 D97 -0.08548 D98 -0.07488 D99 0.03826 D100 0.08735 D101 0.03406 D102 0.06388 D103 0.11298 D104 0.05968 D105 0.06824 D106 0.11734 D107 0.06404 D108 0.17564 D109 0.18981 D110 0.18490 D111 0.02969 D112 0.07471 D113 0.00706 D114 0.01493 D115 0.05995 D116 -0.00771 D117 0.05202 D118 0.09703 D119 0.02938 D120 0.00979 D121 0.00941 D122 -0.02272 D123 0.05045 D124 0.00730 D125 0.02925 D126 0.07174 D127 0.02859 D128 0.05054 D129 0.04710 D130 0.00395 D131 0.02590 D132 -0.06914 D133 -0.04681 D134 -0.05827 D135 -0.08715 D136 -0.08779 D137 -0.03167 D138 -0.05724 D139 -0.05788 D140 -0.00176 D141 -0.06871 D142 -0.06936 D143 -0.01323 D144 0.01931 D145 0.02330 D146 0.02576 D147 -0.08338 D148 -0.11127 D149 -0.07935 D150 -0.12885 D151 -0.15674 D152 -0.12482 D153 -0.09815 D154 -0.12604 D155 -0.09412 D156 -0.02423 D157 -0.01364 D158 -0.01868 D159 0.08014 D160 0.07444 D161 0.05344 D162 0.04774 D163 0.06833 D164 0.06263 D165 0.00503 D166 -0.00587 D167 0.03185 D168 -0.07679 D169 -0.01876 D170 -0.02837 D171 0.02966 D172 -0.06709 D173 -0.00906 D174 -0.01369 D175 -0.02351 D176 0.00070 D177 0.01737 D178 0.04044 D179 -0.01487 D180 0.05240 D181 0.07191 D182 0.10575 D183 -0.01047 D184 -0.02039 D185 -0.03129 D186 0.05960 D187 0.05221 D188 0.04836 D189 0.01196 D190 -0.02922 D191 -0.05175 D192 0.01221 D193 -0.02929 D194 0.10209 D195 -0.13268 D196 -0.15853 D197 -0.14408 D198 -0.00636 D199 -0.03437 D200 0.01288 D201 -0.13963 D202 -0.18180 D203 -0.10268 D204 -0.14231 D205 -0.12957 D206 -0.08696 D207 0.11915 D208 0.18180 D209 0.09938 Cosine: 0.142 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.16752 -1.27604 -0.56479 0.69436 0.25519 DIIS coeff's: -0.22314 -0.20978 0.15041 0.20783 -0.35193 DIIS coeff's: 0.00540 0.26140 -0.13687 -0.09303 0.21172 DIIS coeff's: -0.05828 -0.10499 0.05271 0.04661 -0.04460 DIIS coeff's: 0.01218 -0.00188 Cosine: 0.929 > 0.500 Length: 1.568 GDIIS step was calculated using 22 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00209074 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 -0.00000 0.00000 0.00000 2.05599 R2 2.04035 -0.00000 -0.00001 0.00000 -0.00000 2.04035 R3 2.05243 -0.00001 -0.00000 0.00000 0.00000 2.05243 R4 2.04692 -0.00001 -0.00001 0.00001 0.00000 2.04692 R5 2.04988 -0.00000 0.00000 -0.00000 0.00000 2.04988 R6 2.09114 -0.00000 -0.00000 0.00001 0.00000 2.09115 R7 2.08641 0.00000 -0.00002 0.00001 -0.00002 2.08639 R8 2.07767 0.00000 0.00001 -0.00001 -0.00000 2.07767 R9 2.07999 -0.00001 0.00002 0.00001 0.00003 2.08001 R10 2.06934 0.00000 0.00000 -0.00000 0.00000 2.06935 R11 2.07537 0.00000 0.00000 0.00000 0.00000 2.07538 R12 2.06669 -0.00000 -0.00000 0.00000 0.00000 2.06669 R13 2.07679 -0.00000 0.00000 0.00000 0.00000 2.07680 R14 2.06597 0.00000 0.00001 -0.00000 0.00001 2.06598 R15 2.06878 -0.00000 -0.00001 -0.00001 -0.00002 2.06876 R16 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R17 2.06919 0.00000 -0.00000 -0.00000 -0.00001 2.06918 R18 2.06473 -0.00000 -0.00000 -0.00001 -0.00001 2.06471 R19 2.06511 -0.00000 -0.00001 -0.00000 -0.00001 2.06510 R20 1.91037 -0.00000 0.00000 -0.00001 -0.00000 1.91036 R21 1.92431 -0.00000 0.00001 -0.00001 -0.00001 1.92430 R22 1.91059 -0.00001 0.00001 -0.00000 0.00001 1.91060 R23 1.90775 -0.00000 0.00004 -0.00001 0.00002 1.90777 R24 1.85193 0.00000 0.00000 -0.00001 -0.00000 1.85193 R25 1.84829 -0.00000 0.00001 0.00001 0.00002 1.84831 R26 1.86403 0.00000 0.00000 0.00000 0.00000 1.86403 R27 2.53386 0.00000 -0.00000 0.00000 -0.00000 2.53386 R28 2.53061 0.00000 0.00002 -0.00000 0.00002 2.53063 R29 2.46527 -0.00000 0.00000 0.00000 0.00000 2.46527 R30 2.62425 -0.00002 -0.00000 -0.00000 -0.00000 2.62425 R31 2.63312 -0.00001 -0.00000 0.00000 -0.00000 2.63312 R32 2.67293 0.00000 -0.00001 0.00000 -0.00000 2.67292 R33 2.62189 -0.00002 -0.00005 -0.00000 -0.00005 2.62184 R34 2.52264 0.00000 0.00001 0.00000 0.00001 2.52265 R35 2.63517 -0.00001 -0.00001 -0.00001 -0.00002 2.63515 R36 2.55084 0.00000 -0.00001 0.00000 -0.00001 2.55083 R37 2.55387 -0.00002 -0.00000 -0.00002 -0.00002 2.55386 R38 2.52856 -0.00000 -0.00002 0.00000 -0.00002 2.52855 R39 2.85625 0.00000 -0.00001 -0.00000 -0.00001 2.85624 R40 2.65011 -0.00000 0.00002 0.00000 0.00003 2.65014 R41 2.55497 0.00001 0.00002 0.00001 0.00002 2.55499 R42 2.59996 -0.00002 -0.00003 -0.00001 -0.00003 2.59992 R43 2.80199 -0.00002 -0.00012 0.00003 -0.00010 2.80189 R44 2.87240 0.00000 0.00002 -0.00001 0.00001 2.87242 R45 2.61005 -0.00001 0.00016 -0.00005 0.00011 2.61017 R46 2.32620 0.00001 -0.00002 0.00001 -0.00001 2.32620 R47 2.93361 -0.00002 -0.00005 0.00003 -0.00002 2.93359 R48 2.90940 0.00000 0.00005 -0.00001 0.00004 2.90944 R49 2.65384 -0.00000 0.00002 -0.00001 0.00001 2.65385 R50 2.92146 -0.00000 0.00001 -0.00001 -0.00001 2.92145 R51 2.90459 -0.00001 0.00004 -0.00002 0.00002 2.90461 R52 2.66066 -0.00001 -0.00002 0.00003 0.00001 2.66067 R53 2.89532 -0.00000 0.00004 -0.00001 0.00003 2.89536 R54 2.70557 0.00002 0.00001 0.00000 0.00001 2.70558 R55 2.94529 0.00001 0.00002 -0.00000 0.00002 2.94531 R56 2.67130 -0.00000 0.00002 0.00000 0.00003 2.67132 R57 2.88873 0.00002 -0.00001 -0.00001 -0.00002 2.88871 R58 2.73898 0.00001 0.00000 -0.00001 -0.00001 2.73897 R59 2.86717 -0.00002 0.00002 0.00001 0.00004 2.86721 R60 2.69417 0.00001 -0.00004 0.00003 -0.00002 2.69415 R61 2.70942 -0.00002 -0.00001 -0.00001 -0.00002 2.70940 R62 2.72101 0.00002 -0.00006 0.00001 -0.00004 2.72096 R63 2.72678 0.00000 -0.00008 0.00002 -0.00006 2.72672 R64 2.71493 -0.00003 -0.00001 0.00003 0.00002 2.71495 R65 2.71835 0.00004 0.00003 0.00003 0.00006 2.71841 R66 2.75059 0.00003 0.00019 -0.00000 0.00018 2.75077 R67 3.02585 -0.00002 -0.00002 -0.00000 -0.00002 3.02583 R68 1.83735 -0.00001 -0.00000 -0.00000 -0.00000 1.83734 R69 3.03575 -0.00000 -0.00004 0.00002 -0.00002 3.03573 R70 1.83758 -0.00001 -0.00000 0.00000 -0.00000 1.83758 R71 3.01022 -0.00000 -0.00009 0.00001 -0.00007 3.01015 R72 1.85801 0.00001 0.00010 -0.00004 0.00006 1.85808 R73 3.02523 -0.00002 -0.00001 0.00001 0.00000 3.02523 R74 1.83634 -0.00000 -0.00001 0.00001 -0.00000 1.83634 R75 2.81103 0.00001 -0.00000 0.00001 0.00001 2.81103 R76 2.81153 0.00002 0.00004 -0.00000 0.00004 2.81156 R77 2.78743 -0.00001 0.00001 -0.00001 -0.00000 2.78742 R78 3.02674 -0.00001 0.00004 -0.00002 0.00002 3.02676 R79 3.04735 0.00007 -0.00007 0.00003 -0.00004 3.04731 R80 3.00166 0.00003 0.00015 -0.00000 0.00015 3.00181 R81 3.03656 -0.00003 -0.00010 -0.00000 -0.00011 3.03646 R82 3.13299 0.00004 -0.00024 0.00002 -0.00022 3.13277 A1 2.02010 0.00000 -0.00001 0.00001 0.00000 2.02010 A2 2.01354 -0.00000 -0.00001 -0.00000 -0.00001 2.01353 A3 2.24946 -0.00000 0.00001 -0.00000 0.00001 2.24947 A4 2.17108 0.00001 0.00001 0.00001 0.00002 2.17110 A5 2.13380 0.00001 -0.00000 0.00000 0.00000 2.13381 A6 1.97817 -0.00002 -0.00002 -0.00001 -0.00003 1.97814 A7 2.02989 0.00001 0.00001 -0.00001 0.00001 2.02990 A8 1.93292 -0.00001 0.00004 -0.00000 0.00003 1.93296 A9 2.31900 0.00000 -0.00006 0.00001 -0.00005 2.31896 A10 2.21946 -0.00000 -0.00001 -0.00000 -0.00002 2.21945 A11 1.83587 -0.00000 -0.00004 -0.00000 -0.00004 1.83583 A12 2.22783 0.00001 0.00005 0.00001 0.00005 2.22789 A13 2.05775 -0.00000 0.00000 0.00001 0.00001 2.05776 A14 2.14423 -0.00000 -0.00005 0.00000 -0.00004 2.14418 A15 2.08118 0.00001 0.00005 -0.00002 0.00003 2.08121 A16 2.06585 0.00000 0.00002 -0.00000 0.00001 2.06586 A17 2.06489 -0.00000 -0.00003 0.00001 -0.00002 2.06487 A18 2.15236 -0.00000 0.00001 -0.00001 0.00001 2.15237 A19 2.13560 0.00000 0.00001 -0.00004 -0.00004 2.13557 A20 2.00613 -0.00000 0.00001 0.00003 0.00004 2.00617 A21 2.14115 -0.00000 -0.00001 0.00001 0.00000 2.14115 A22 2.08073 0.00000 -0.00002 -0.00000 -0.00002 2.08071 A23 2.03625 -0.00001 0.00000 0.00000 0.00000 2.03625 A24 2.16620 0.00000 0.00002 -0.00000 0.00002 2.16621 A25 2.02427 0.00000 0.00000 0.00002 0.00002 2.02429 A26 2.12427 -0.00001 -0.00002 0.00001 -0.00002 2.12426 A27 2.13459 0.00000 0.00002 -0.00003 -0.00000 2.13459 A28 2.01711 0.00001 -0.00003 0.00001 -0.00002 2.01709 A29 2.15929 -0.00000 0.00007 -0.00002 0.00005 2.15934 A30 2.10622 -0.00000 -0.00004 0.00000 -0.00003 2.10619 A31 1.82908 -0.00000 0.00002 -0.00002 0.00000 1.82908 A32 1.90724 -0.00001 0.00001 -0.00000 0.00000 1.90724 A33 1.93857 0.00000 0.00002 0.00001 0.00003 1.93860 A34 1.92580 0.00000 -0.00003 0.00001 -0.00001 1.92578 A35 1.93541 -0.00000 -0.00003 0.00001 -0.00003 1.93538 A36 1.92559 0.00000 0.00001 -0.00001 0.00000 1.92560 A37 1.93381 0.00001 -0.00004 -0.00003 -0.00007 1.93374 A38 1.94791 -0.00001 -0.00005 0.00002 -0.00003 1.94788 A39 1.94625 0.00001 -0.00005 0.00001 -0.00004 1.94621 A40 1.77457 0.00002 0.00007 -0.00001 0.00006 1.77463 A41 1.96312 -0.00002 0.00008 -0.00001 0.00006 1.96318 A42 1.89128 -0.00001 0.00000 0.00002 0.00002 1.89131 A43 1.90067 -0.00001 0.00010 -0.00003 0.00008 1.90075 A44 1.90396 0.00001 0.00001 -0.00002 -0.00000 1.90395 A45 1.89292 -0.00001 0.00010 0.00003 0.00013 1.89305 A46 1.76375 -0.00001 -0.00001 0.00002 0.00002 1.76377 A47 1.98510 0.00002 -0.00019 -0.00001 -0.00020 1.98490 A48 2.01212 -0.00001 -0.00002 -0.00001 -0.00003 2.01210 A49 1.92093 0.00002 0.00001 -0.00002 -0.00001 1.92092 A50 1.93721 0.00001 -0.00005 0.00000 -0.00004 1.93717 A51 1.89638 -0.00000 0.00000 0.00002 0.00003 1.89641 A52 1.79623 -0.00002 0.00012 0.00001 0.00013 1.79637 A53 2.02500 -0.00001 -0.00003 -0.00001 -0.00004 2.02496 A54 1.88602 -0.00000 -0.00006 -0.00001 -0.00007 1.88595 A55 1.96523 -0.00000 0.00005 -0.00001 0.00004 1.96527 A56 1.94376 -0.00000 0.00000 -0.00000 0.00000 1.94376 A57 1.94227 0.00000 -0.00000 -0.00001 -0.00001 1.94226 A58 1.80275 -0.00000 0.00006 -0.00001 0.00005 1.80281 A59 1.92847 0.00002 -0.00003 -0.00001 -0.00004 1.92843 A60 1.87480 -0.00002 -0.00008 0.00004 -0.00005 1.87475 A61 1.90490 0.00001 -0.00006 -0.00000 -0.00006 1.90484 A62 1.92318 -0.00002 0.00007 0.00001 0.00007 1.92326 A63 1.88917 -0.00001 0.00005 -0.00001 0.00003 1.88920 A64 1.98573 -0.00002 0.00000 -0.00003 -0.00003 1.98570 A65 1.85704 -0.00002 0.00002 0.00002 0.00005 1.85709 A66 1.90054 0.00006 -0.00008 0.00002 -0.00006 1.90048 A67 1.89463 -0.00002 -0.00008 -0.00002 -0.00010 1.89453 A68 1.91056 0.00000 -0.00007 -0.00001 -0.00007 1.91049 A69 1.92839 0.00001 0.00008 -0.00001 0.00006 1.92845 A70 1.98236 0.00003 0.00008 0.00004 0.00012 1.98248 A71 1.81411 0.00000 0.00005 -0.00001 0.00004 1.81415 A72 1.93180 -0.00002 -0.00005 0.00001 -0.00004 1.93176 A73 1.92668 0.00000 0.00000 0.00002 0.00002 1.92670 A74 1.87243 -0.00001 0.00000 0.00000 0.00001 1.87244 A75 1.92080 0.00000 0.00007 -0.00000 0.00007 1.92087 A76 2.02287 0.00000 -0.00001 -0.00001 -0.00002 2.02285 A77 1.81223 0.00001 -0.00001 0.00002 0.00001 1.81224 A78 1.90783 -0.00000 -0.00005 -0.00002 -0.00008 1.90775 A79 1.87872 -0.00001 -0.00006 0.00001 -0.00005 1.87867 A80 1.86741 -0.00001 0.00004 -0.00004 -0.00000 1.86741 A81 1.92460 0.00001 0.00000 -0.00001 -0.00000 1.92460 A82 2.03237 -0.00000 -0.00003 -0.00003 -0.00006 2.03232 A83 1.85739 0.00000 -0.00002 -0.00001 -0.00003 1.85736 A84 1.90272 0.00001 0.00007 0.00007 0.00014 1.90286 A85 1.90369 0.00001 -0.00001 0.00002 0.00001 1.90370 A86 1.91631 -0.00008 -0.00001 0.00002 0.00001 1.91632 A87 1.84619 -0.00002 -0.00000 -0.00002 -0.00002 1.84617 A88 1.95043 0.00004 -0.00002 0.00002 -0.00001 1.95042 A89 1.91032 -0.00002 -0.00000 -0.00000 -0.00000 1.91032 A90 1.93382 0.00007 0.00004 -0.00004 0.00001 1.93383 A91 1.91276 0.00000 0.00005 -0.00001 0.00004 1.91280 A92 1.92321 -0.00004 0.00011 -0.00005 0.00006 1.92328 A93 1.86150 -0.00002 0.00011 0.00001 0.00012 1.86162 A94 1.92502 0.00002 0.00005 0.00003 0.00008 1.92511 A95 1.91062 -0.00001 -0.00012 0.00002 -0.00010 1.91052 A96 1.92967 0.00005 -0.00020 -0.00000 -0.00021 1.92946 A97 1.93494 0.00000 -0.00001 0.00001 0.00000 1.93494 A98 2.07330 -0.00000 -0.00001 -0.00001 -0.00002 2.07328 A99 1.83228 0.00001 -0.00001 0.00001 -0.00000 1.83228 A100 1.84533 0.00001 0.00002 0.00001 0.00003 1.84536 A101 2.23559 -0.00000 -0.00005 0.00002 -0.00004 2.23556 A102 2.17505 -0.00001 0.00022 -0.00001 0.00021 2.17527 A103 2.05657 0.00001 0.00000 -0.00001 -0.00001 2.05655 A104 2.11273 -0.00000 -0.00004 0.00001 -0.00003 2.11270 A105 2.11297 -0.00000 0.00011 0.00002 0.00013 2.11310 A106 2.05813 -0.00000 -0.00001 0.00006 0.00005 2.05818 A107 2.02841 0.00000 0.00003 0.00003 0.00007 2.02848 A108 2.07893 -0.00001 0.00002 0.00003 0.00005 2.07898 A109 2.03467 -0.00001 -0.00008 0.00001 -0.00006 2.03461 A110 2.00948 -0.00000 -0.00007 0.00001 -0.00006 2.00943 A111 2.11043 -0.00001 -0.00010 0.00001 -0.00009 2.11034 A112 1.94421 0.00000 0.00004 -0.00001 0.00003 1.94424 A113 1.95610 -0.00000 -0.00003 -0.00006 -0.00009 1.95601 A114 1.89150 -0.00001 -0.00004 0.00001 -0.00002 1.89147 A115 1.93550 -0.00001 0.00007 -0.00001 0.00006 1.93556 A116 1.94361 -0.00001 0.00006 -0.00000 0.00006 1.94367 A117 1.89953 0.00000 0.00002 0.00003 0.00005 1.89957 A118 1.85871 -0.00000 -0.00005 -0.00001 -0.00005 1.85866 A119 1.90816 -0.00002 0.00005 0.00005 0.00010 1.90825 A120 1.91404 0.00004 -0.00014 0.00007 -0.00007 1.91397 A121 2.13601 0.00000 -0.00005 0.00001 -0.00004 2.13597 A122 2.10431 0.00020 -0.00002 -0.00004 -0.00006 2.10425 A123 2.11213 0.00009 -0.00033 0.00004 -0.00029 2.11183 A124 2.20708 0.00019 -0.00003 -0.00007 -0.00010 2.20698 A125 1.81088 0.00001 -0.00001 -0.00002 -0.00002 1.81086 A126 2.01288 -0.00000 0.00006 0.00001 0.00007 2.01295 A127 1.78123 -0.00001 -0.00007 -0.00002 -0.00008 1.78115 A128 2.02546 -0.00001 -0.00006 -0.00002 -0.00008 2.02539 A129 1.77626 0.00001 0.00007 0.00003 0.00009 1.77635 A130 2.02210 0.00001 0.00001 0.00001 0.00001 2.02212 A131 2.05256 -0.00002 -0.00005 0.00002 -0.00002 2.05253 A132 1.85848 0.00004 0.00001 -0.00003 -0.00002 1.85847 A133 1.72535 0.00002 0.00006 -0.00001 0.00005 1.72540 A134 1.98412 0.00004 -0.00003 0.00004 0.00001 1.98413 A135 2.01678 0.00007 -0.00004 -0.00004 -0.00008 2.01670 A136 1.79179 -0.00016 0.00007 0.00001 0.00008 1.79187 A137 2.06662 0.00000 -0.00001 -0.00002 -0.00004 2.06658 A138 1.73564 -0.00009 0.00016 0.00004 0.00019 1.73584 A139 1.74016 -0.00006 0.00001 0.00002 0.00003 1.74019 A140 2.07753 0.00002 -0.00000 -0.00002 -0.00002 2.07751 A141 1.96994 -0.00003 0.00013 0.00001 0.00014 1.97009 A142 1.82653 0.00016 -0.00031 -0.00002 -0.00033 1.82620 D1 3.12514 0.00001 0.00003 -0.00006 -0.00003 3.12511 D2 -0.03154 -0.00001 -0.00002 -0.00002 -0.00003 -0.03158 D3 -3.14109 -0.00001 -0.00000 0.00003 0.00003 -3.14106 D4 0.01555 0.00001 0.00004 -0.00001 0.00003 0.01558 D5 -3.10506 0.00000 0.00019 -0.00000 0.00019 -3.10486 D6 0.01913 -0.00001 -0.00004 -0.00001 -0.00006 0.01907 D7 3.10534 -0.00001 -0.00018 0.00005 -0.00013 3.10521 D8 0.20631 -0.00002 -0.00104 -0.00003 -0.00107 0.20524 D9 -0.01927 0.00001 0.00006 0.00006 0.00012 -0.01915 D10 -2.91829 -0.00001 -0.00080 -0.00002 -0.00082 -2.91912 D11 0.04369 0.00000 0.00010 -0.00000 0.00010 0.04379 D12 -3.09227 0.00000 0.00018 0.00006 0.00024 -3.09202 D13 3.13640 -0.00001 -0.00006 0.00001 -0.00005 3.13635 D14 0.00044 -0.00001 0.00002 0.00008 0.00009 0.00053 D15 -0.05772 -0.00001 -0.00006 -0.00003 -0.00009 -0.05781 D16 3.09200 -0.00001 -0.00008 -0.00007 -0.00014 3.09185 D17 -3.13692 0.00001 0.00014 -0.00005 0.00009 -3.13683 D18 0.01280 0.00000 0.00012 -0.00008 0.00004 0.01284 D19 -0.01177 0.00001 0.00001 -0.00004 -0.00003 -0.01180 D20 3.07001 -0.00000 -0.00018 -0.00003 -0.00020 3.06981 D21 -0.00064 0.00000 -0.00006 0.00002 -0.00003 -0.00067 D22 3.13409 0.00001 -0.00016 -0.00006 -0.00021 3.13388 D23 0.01042 0.00000 -0.00004 -0.00008 -0.00012 0.01030 D24 2.92023 0.00001 0.00073 0.00000 0.00073 2.92096 D25 -3.12550 -0.00000 0.00004 -0.00001 0.00002 -3.12547 D26 -0.21570 0.00001 0.00081 0.00007 0.00088 -0.21482 D27 0.03245 -0.00000 0.00000 0.00004 0.00004 0.03249 D28 -3.11696 0.00001 0.00001 0.00007 0.00009 -3.11687 D29 -2.97369 0.00001 -0.00006 -0.00008 -0.00014 -2.97383 D30 -0.34417 0.00000 0.00004 0.00017 0.00022 -0.34396 D31 0.17614 0.00001 -0.00007 -0.00012 -0.00019 0.17594 D32 2.80565 -0.00000 0.00003 0.00013 0.00017 2.80581 D33 0.01801 0.00000 0.00001 -0.00002 -0.00001 0.01800 D34 3.13168 -0.00001 0.00035 0.00004 0.00039 3.13207 D35 -3.10918 0.00000 -0.00016 -0.00003 -0.00020 -3.10938 D36 0.00449 -0.00000 0.00018 0.00002 0.00020 0.00469 D37 -0.97892 0.00002 -0.00051 0.00011 -0.00040 -0.97932 D38 1.02338 0.00001 -0.00050 0.00009 -0.00041 1.02297 D39 -3.11513 0.00002 -0.00055 0.00010 -0.00045 -3.11558 D40 2.14827 0.00001 -0.00034 0.00012 -0.00021 2.14806 D41 -2.13261 0.00001 -0.00032 0.00010 -0.00022 -2.13283 D42 0.01206 0.00001 -0.00038 0.00012 -0.00026 0.01180 D43 3.09583 -0.00001 0.00033 -0.00012 0.00020 3.09603 D44 -0.09137 -0.00003 0.00215 0.00035 0.00250 -0.08886 D45 -0.01975 -0.00001 0.00001 -0.00017 -0.00016 -0.01992 D46 3.07624 -0.00002 0.00184 0.00030 0.00214 3.07837 D47 -0.00311 0.00001 -0.00004 -0.00005 -0.00009 -0.00320 D48 -3.13490 0.00001 -0.00004 -0.00002 -0.00006 -3.13496 D49 3.13239 0.00000 -0.00030 -0.00006 -0.00036 3.13203 D50 0.00060 0.00001 -0.00030 -0.00003 -0.00033 0.00026 D51 -3.13036 -0.00000 -0.00020 0.00017 -0.00003 -3.13039 D52 0.05685 0.00002 -0.00202 -0.00031 -0.00232 0.05452 D53 0.01719 0.00000 0.00006 0.00018 0.00023 0.01742 D54 -3.07879 0.00002 -0.00176 -0.00030 -0.00206 -3.08086 D55 3.13359 -0.00000 -0.00041 -0.00008 -0.00049 3.13310 D56 -0.04389 -0.00001 -0.00036 -0.00011 -0.00047 -0.04436 D57 -0.01787 -0.00001 -0.00040 -0.00011 -0.00051 -0.01838 D58 3.08784 -0.00001 -0.00035 -0.00014 -0.00050 3.08734 D59 -2.13221 -0.00001 0.00040 -0.00011 0.00029 -2.13192 D60 2.12453 -0.00001 0.00038 -0.00010 0.00028 2.12481 D61 -0.01452 -0.00001 0.00043 -0.00011 0.00032 -0.01420 D62 1.01981 -0.00000 0.00039 -0.00008 0.00031 1.02013 D63 -1.00664 -0.00000 0.00037 -0.00006 0.00031 -1.00633 D64 3.13750 -0.00001 0.00042 -0.00008 0.00034 3.13784 D65 -2.96834 0.00001 0.00034 -0.00013 0.00021 -2.96813 D66 -0.36799 -0.00002 -0.00015 -0.00006 -0.00021 -0.36819 D67 0.20796 0.00002 0.00029 -0.00010 0.00019 0.20815 D68 2.80831 -0.00002 -0.00019 -0.00003 -0.00022 2.80809 D69 -0.62171 0.00000 0.00046 0.00003 0.00050 -0.62122 D70 -2.68755 -0.00002 0.00045 0.00003 0.00048 -2.68707 D71 1.54015 0.00000 0.00045 0.00004 0.00049 1.54064 D72 1.45056 -0.00000 0.00043 0.00004 0.00047 1.45103 D73 -0.61528 -0.00002 0.00041 0.00004 0.00045 -0.61482 D74 -2.67076 0.00000 0.00042 0.00005 0.00047 -2.67030 D75 -2.81331 -0.00000 0.00050 0.00006 0.00056 -2.81275 D76 1.40404 -0.00002 0.00049 0.00006 0.00054 1.40458 D77 -0.65144 0.00000 0.00050 0.00006 0.00056 -0.65089 D78 -1.78372 0.00000 -0.00046 -0.00004 -0.00050 -1.78422 D79 0.37199 -0.00003 -0.00042 -0.00005 -0.00047 0.37151 D80 2.46463 0.00002 -0.00050 -0.00003 -0.00053 2.46410 D81 2.43728 -0.00001 -0.00044 -0.00001 -0.00044 2.43684 D82 -1.69019 -0.00005 -0.00040 -0.00002 -0.00042 -1.69061 D83 0.40245 0.00001 -0.00048 -0.00000 -0.00048 0.40198 D84 0.36590 -0.00000 -0.00056 0.00000 -0.00056 0.36534 D85 2.52160 -0.00004 -0.00052 -0.00001 -0.00053 2.52107 D86 -1.66893 0.00002 -0.00060 0.00001 -0.00059 -1.66953 D87 -0.82550 -0.00002 0.00011 0.00008 0.00018 -0.82531 D88 1.35931 -0.00001 0.00008 0.00003 0.00011 1.35942 D89 -2.97612 0.00000 0.00020 0.00003 0.00023 -2.97588 D90 0.60611 0.00000 -0.00019 0.00008 -0.00011 0.60600 D91 -1.49276 0.00001 -0.00025 0.00009 -0.00016 -1.49292 D92 2.78989 0.00002 -0.00018 0.00006 -0.00012 2.78977 D93 2.60936 0.00001 -0.00014 0.00006 -0.00008 2.60928 D94 0.51050 0.00002 -0.00020 0.00007 -0.00013 0.51036 D95 -1.49004 0.00003 -0.00013 0.00004 -0.00009 -1.49013 D96 -1.50700 0.00001 -0.00026 0.00006 -0.00020 -1.50720 D97 2.67732 0.00002 -0.00033 0.00007 -0.00026 2.67706 D98 0.67678 0.00003 -0.00026 0.00004 -0.00022 0.67657 D99 -2.93481 -0.00001 0.00034 -0.00004 0.00030 -2.93452 D100 -0.80533 -0.00000 0.00025 -0.00004 0.00021 -0.80512 D101 1.29537 -0.00001 0.00026 -0.00002 0.00025 1.29562 D102 1.34758 -0.00000 0.00022 -0.00002 0.00020 1.34778 D103 -2.80612 0.00000 0.00013 -0.00001 0.00012 -2.80600 D104 -0.70542 -0.00001 0.00014 0.00001 0.00016 -0.70527 D105 -0.80072 -0.00003 0.00047 -0.00002 0.00045 -0.80027 D106 1.32877 -0.00002 0.00038 -0.00001 0.00036 1.32914 D107 -2.85372 -0.00003 0.00039 0.00001 0.00040 -2.85331 D108 2.25232 -0.00006 -0.00172 -0.00009 -0.00181 2.25051 D109 -1.91343 -0.00006 -0.00164 -0.00010 -0.00175 -1.91518 D110 0.11232 -0.00006 -0.00180 -0.00009 -0.00189 0.11043 D111 2.78530 -0.00001 -0.00035 -0.00006 -0.00041 2.78489 D112 0.65255 -0.00000 -0.00035 -0.00007 -0.00042 0.65213 D113 -1.43974 -0.00001 -0.00027 -0.00004 -0.00031 -1.44006 D114 -1.44349 0.00001 -0.00029 -0.00008 -0.00037 -1.44387 D115 2.70693 0.00002 -0.00029 -0.00009 -0.00038 2.70656 D116 0.61465 0.00001 -0.00021 -0.00006 -0.00027 0.61437 D117 0.70757 -0.00002 -0.00029 -0.00008 -0.00037 0.70720 D118 -1.42519 -0.00001 -0.00029 -0.00009 -0.00038 -1.42557 D119 2.76571 -0.00001 -0.00021 -0.00007 -0.00028 2.76543 D120 1.24294 -0.00001 -0.00053 -0.00003 -0.00056 1.24237 D121 -0.93161 -0.00002 -0.00053 -0.00001 -0.00054 -0.93215 D122 -2.93679 0.00001 -0.00062 -0.00002 -0.00064 -2.93743 D123 1.94782 -0.00002 0.00013 -0.00010 0.00003 1.94786 D124 -0.14744 -0.00000 0.00015 -0.00004 0.00011 -0.14733 D125 -2.27215 -0.00001 0.00009 -0.00010 -0.00001 -2.27216 D126 -2.22189 -0.00003 0.00022 -0.00011 0.00011 -2.22177 D127 1.96603 -0.00001 0.00024 -0.00005 0.00019 1.96622 D128 -0.15867 -0.00002 0.00018 -0.00011 0.00007 -0.15860 D129 -0.18307 -0.00001 0.00018 -0.00011 0.00008 -0.18299 D130 -2.27834 0.00001 0.00020 -0.00005 0.00015 -2.27819 D131 1.88014 -0.00000 0.00014 -0.00011 0.00003 1.88018 D132 1.50776 0.00003 0.00031 -0.00005 0.00027 1.50803 D133 -0.68899 0.00001 0.00027 -0.00002 0.00025 -0.68874 D134 -2.64360 0.00001 0.00026 -0.00003 0.00023 -2.64337 D135 0.95479 0.00001 -0.00019 -0.00004 -0.00023 0.95456 D136 3.06956 -0.00001 -0.00022 0.00001 -0.00021 3.06935 D137 -1.07817 0.00005 -0.00021 -0.00001 -0.00021 -1.07838 D138 -1.19094 0.00003 -0.00016 -0.00002 -0.00018 -1.19112 D139 0.92383 0.00002 -0.00019 0.00003 -0.00016 0.92367 D140 3.05928 0.00007 -0.00018 0.00001 -0.00017 3.05912 D141 3.02437 0.00002 -0.00014 -0.00004 -0.00018 3.02419 D142 -1.14404 0.00001 -0.00017 0.00001 -0.00016 -1.14420 D143 0.99141 0.00006 -0.00016 -0.00001 -0.00017 0.99124 D144 -2.06800 0.00002 0.00041 -0.00005 0.00036 -2.06765 D145 -0.02267 0.00001 0.00037 -0.00005 0.00033 -0.02235 D146 2.12437 0.00001 0.00035 -0.00006 0.00029 2.12466 D147 -2.70602 0.00004 0.00042 0.00026 0.00068 -2.70534 D148 1.46308 0.00005 0.00025 0.00029 0.00054 1.46361 D149 -0.65257 0.00002 0.00050 0.00024 0.00074 -0.65183 D150 1.45655 0.00004 0.00052 0.00026 0.00078 1.45733 D151 -0.65754 0.00005 0.00035 0.00029 0.00064 -0.65691 D152 -2.77319 0.00002 0.00060 0.00025 0.00084 -2.77235 D153 -0.57630 0.00004 0.00044 0.00025 0.00068 -0.57561 D154 -2.69038 0.00005 0.00027 0.00027 0.00054 -2.68985 D155 1.47715 0.00002 0.00052 0.00023 0.00074 1.47790 D156 -1.38949 0.00001 0.00003 -0.00006 -0.00003 -1.38952 D157 0.63998 -0.00000 -0.00001 -0.00009 -0.00010 0.63988 D158 2.77446 0.00002 0.00009 -0.00005 0.00004 2.77450 D159 -2.99852 -0.00001 0.00002 0.00006 0.00008 -2.99845 D160 0.42785 -0.00003 -0.00096 -0.00004 -0.00100 0.42685 D161 -0.83728 -0.00002 0.00001 0.00008 0.00009 -0.83719 D162 2.58909 -0.00003 -0.00096 -0.00002 -0.00098 2.58811 D163 1.20230 -0.00001 -0.00004 0.00008 0.00003 1.20233 D164 -1.65451 -0.00002 -0.00102 -0.00002 -0.00104 -1.65555 D165 1.68639 -0.00001 -0.00005 0.00009 0.00004 1.68643 D166 -0.37582 -0.00001 -0.00008 0.00007 -0.00002 -0.37583 D167 -2.54460 -0.00002 -0.00003 0.00008 0.00005 -2.54456 D168 3.10353 0.00003 0.00070 0.00038 0.00108 3.10461 D169 -0.08515 0.00001 0.00258 0.00087 0.00345 -0.08170 D170 -1.07834 0.00001 0.00062 0.00036 0.00098 -1.07736 D171 2.01618 -0.00000 0.00251 0.00084 0.00335 2.01953 D172 1.02231 0.00002 0.00063 0.00038 0.00101 1.02332 D173 -2.16636 0.00001 0.00251 0.00087 0.00338 -2.16299 D174 1.73414 0.00001 -0.00020 0.00014 -0.00006 1.73408 D175 -0.29860 0.00002 -0.00011 0.00013 0.00002 -0.29858 D176 -2.50378 0.00001 -0.00011 0.00013 0.00002 -2.50376 D177 2.72947 -0.00008 -0.00015 -0.00012 -0.00027 2.72919 D178 0.68074 -0.00007 -0.00014 -0.00013 -0.00028 0.68047 D179 -1.47791 -0.00015 -0.00014 -0.00013 -0.00027 -1.47818 D180 -2.06988 0.00004 0.00109 -0.00001 0.00108 -2.06880 D181 -0.00182 0.00003 0.00115 -0.00000 0.00114 -0.00068 D182 2.12234 0.00008 0.00100 0.00005 0.00105 2.12339 D183 2.74212 -0.00000 0.00011 0.00002 0.00012 2.74224 D184 0.50755 0.00001 0.00015 0.00004 0.00019 0.50774 D185 -1.69992 0.00001 0.00015 0.00004 0.00019 -1.69972 D186 -1.55270 -0.00003 -0.00150 -0.00032 -0.00182 -1.55452 D187 0.67407 -0.00003 -0.00147 -0.00033 -0.00180 0.67227 D188 2.88557 -0.00002 -0.00145 -0.00031 -0.00176 2.88382 D189 1.25448 0.00000 0.00039 0.00012 0.00050 1.25499 D190 -0.99449 -0.00007 0.00046 0.00006 0.00052 -0.99397 D191 -2.84643 0.00009 0.00036 0.00006 0.00042 -2.84600 D192 -0.64679 0.00000 -0.00018 -0.00000 -0.00018 -0.64697 D193 -2.92429 0.00005 -0.00030 0.00001 -0.00029 -2.92458 D194 1.49533 -0.00009 -0.00001 0.00002 0.00000 1.49533 D195 -3.04024 0.00003 -0.00038 -0.00020 -0.00058 -3.04083 D196 -1.17220 0.00004 -0.00039 -0.00021 -0.00060 -1.17280 D197 1.04149 0.00003 -0.00041 -0.00021 -0.00062 1.04087 D198 1.72180 0.00000 0.00003 0.00007 0.00010 1.72191 D199 -0.56636 -0.00002 0.00011 0.00003 0.00014 -0.56622 D200 -2.75746 -0.00003 0.00012 0.00006 0.00018 -2.75729 D201 2.73777 0.00003 -0.00106 -0.00035 -0.00140 2.73637 D202 0.46733 0.00009 -0.00117 -0.00034 -0.00151 0.46582 D203 -1.75268 -0.00002 -0.00107 -0.00032 -0.00139 -1.75407 D204 -2.66598 0.00004 0.00069 0.00011 0.00080 -2.66517 D205 -0.45884 0.00006 0.00066 0.00010 0.00076 -0.45808 D206 1.71083 0.00004 0.00065 0.00014 0.00079 1.71162 D207 -3.03111 0.00005 -0.00013 0.00007 -0.00006 -3.03117 D208 -0.82185 -0.00000 -0.00007 0.00007 -0.00000 -0.82185 D209 1.46275 0.00012 -0.00023 0.00003 -0.00019 1.46256 Item Value Threshold Converged? Maximum Force 0.000201 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.016657 0.010000 NO RMS Displacement 0.002092 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.101851 -4.282822 -4.041454 2 1 0 -1.784989 -0.675712 1.288061 3 1 0 7.458601 0.509426 3.367369 4 1 0 5.241096 0.842445 2.420257 5 1 0 6.101680 -1.577425 -0.896147 6 1 0 9.154979 -0.217785 1.576871 7 1 0 8.584577 -1.638471 2.427712 8 1 0 -5.729960 1.320069 0.952667 9 1 0 2.850186 0.879033 2.560926 10 1 0 -4.029558 -0.325234 1.366653 11 1 0 3.486368 -1.372325 2.006420 12 1 0 -4.897056 1.892054 -1.663197 13 1 0 1.878272 1.163725 -0.321840 14 1 0 -4.388011 -1.405770 -1.475448 15 1 0 4.121526 -0.717333 -0.701737 16 1 0 -4.295443 3.368678 0.215900 17 1 0 -3.177653 2.152166 0.884585 18 1 0 3.274859 3.309460 1.292806 19 1 0 1.530824 3.015781 1.539720 20 1 0 1.880627 -4.379286 -2.052624 21 1 0 1.837515 -3.279249 -0.706845 22 1 0 10.411592 -2.965813 -0.680737 23 1 0 10.268076 -1.890421 0.652522 24 1 0 -7.255219 0.105148 -0.130394 25 1 0 0.407126 0.693684 1.345081 26 1 0 1.304448 -1.562140 0.744933 27 6 0 -1.727821 -3.815988 -3.132679 28 6 0 -1.631832 -1.363260 0.469779 29 6 0 -0.756043 -2.747341 -0.901327 30 6 0 -2.031045 -2.488644 -1.400301 31 6 0 0.062724 -3.595544 -1.682888 32 6 0 7.199675 0.018492 2.433799 33 6 0 5.972511 0.207640 1.935135 34 6 0 6.447605 -1.146532 0.037314 35 6 0 7.709771 -1.397217 0.452184 36 6 0 8.523637 -2.265902 -0.431782 37 6 0 8.250263 -0.829701 1.754585 38 6 0 -5.442307 0.726456 0.073077 39 6 0 2.330673 0.486368 1.673541 40 6 0 -4.659367 -0.544842 0.498178 41 6 0 3.067442 -0.780561 1.181525 42 6 0 -4.399813 1.460466 -0.789961 43 6 0 2.563683 1.440672 0.491363 44 6 0 -3.804855 -0.849870 -0.736434 45 6 0 4.190963 -0.208610 0.265135 46 6 0 -3.626183 2.541533 -0.035286 47 6 0 2.365572 2.903147 0.843493 48 7 0 -2.579922 -2.989350 -2.509381 49 7 0 -0.470883 -4.135531 -2.799021 50 7 0 -0.534351 -2.040112 0.271534 51 7 0 -2.601624 -1.592029 -0.497503 52 7 0 5.546457 -0.372810 0.731697 53 7 0 1.340033 -3.889000 -1.353097 54 7 0 9.814859 -2.507882 -0.005146 55 8 0 -7.088312 -3.215967 1.895296 56 8 0 -5.890874 -1.434958 3.222631 57 8 0 -1.176929 1.550185 -2.331585 58 8 0 1.263713 5.611469 -1.583273 59 8 0 8.095496 -2.783995 -1.463073 60 8 0 -7.763110 -0.721284 1.526349 61 8 0 -0.725923 1.706958 0.260523 62 8 0 0.089883 5.018558 0.709291 63 8 0 -3.467059 0.451624 -1.251445 64 8 0 3.915201 1.192928 0.111109 65 8 0 -6.553175 0.428591 -0.732820 66 8 0 0.981672 0.262851 2.009103 67 8 0 2.216322 -1.563729 0.368803 68 8 0 -5.450647 -1.702497 0.787255 69 8 0 -2.598331 3.108686 -0.866670 70 8 0 2.106309 3.686822 -0.355484 71 8 0 -0.208581 3.605252 -1.467589 72 15 0 -6.662589 -1.673614 1.834051 73 15 0 -1.154731 2.399781 -0.984353 74 15 0 0.771343 4.534462 -0.506030 75 1 0 -7.844609 -3.398614 1.312215 76 1 0 -6.495260 -1.164453 3.934749 77 1 0 -1.929969 0.919468 -2.287875 78 1 0 0.628135 6.342758 -1.657800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810900 0.0299607 0.0251285 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.9282834000 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165422 A.U. after 7 cycles Convg = 0.7366D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000205433 RMS 0.000030929 Step number 111 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.05D+00 RLast= 1.07D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -1.88223 0.00048 0.00146 0.00214 0.00253 Eigenvalues --- 0.00261 0.00293 0.00410 0.00432 0.00562 Eigenvalues --- 0.00644 0.00776 0.00903 0.00957 0.01098 Eigenvalues --- 0.01141 0.01270 0.01368 0.01610 0.01737 Eigenvalues --- 0.01821 0.01938 0.02088 0.02151 0.02232 Eigenvalues --- 0.02256 0.02309 0.02327 0.02395 0.02463 Eigenvalues --- 0.02601 0.02616 0.02688 0.02710 0.02824 Eigenvalues --- 0.02861 0.03149 0.03249 0.03416 0.03664 Eigenvalues --- 0.03739 0.03899 0.03954 0.04124 0.04169 Eigenvalues --- 0.04422 0.04545 0.04822 0.04853 0.04997 Eigenvalues --- 0.05017 0.05046 0.05207 0.05324 0.05459 Eigenvalues --- 0.05636 0.05664 0.05712 0.05805 0.05844 Eigenvalues --- 0.05917 0.06052 0.06151 0.06308 0.06388 Eigenvalues --- 0.06595 0.06976 0.07113 0.07143 0.07630 Eigenvalues --- 0.08052 0.08296 0.08534 0.08726 0.08830 Eigenvalues --- 0.10004 0.10412 0.11043 0.11095 0.11433 Eigenvalues --- 0.11979 0.12053 0.12676 0.13374 0.14106 Eigenvalues --- 0.14408 0.14485 0.14729 0.14985 0.15252 Eigenvalues --- 0.15388 0.15590 0.15659 0.15813 0.15887 Eigenvalues --- 0.15933 0.15962 0.15978 0.16000 0.16005 Eigenvalues --- 0.16050 0.16086 0.16159 0.16413 0.16606 Eigenvalues --- 0.16730 0.16902 0.17097 0.17516 0.18060 Eigenvalues --- 0.18735 0.19105 0.19747 0.19894 0.20520 Eigenvalues --- 0.20698 0.21003 0.21252 0.21542 0.21869 Eigenvalues --- 0.21987 0.22065 0.22553 0.23062 0.23371 Eigenvalues --- 0.23515 0.23637 0.24045 0.24574 0.24771 Eigenvalues --- 0.24839 0.25020 0.25139 0.25176 0.25217 Eigenvalues --- 0.25584 0.25628 0.26228 0.26673 0.26937 Eigenvalues --- 0.27562 0.27789 0.28133 0.29067 0.29469 Eigenvalues --- 0.29855 0.33098 0.33835 0.33948 0.34050 Eigenvalues --- 0.34080 0.34110 0.34206 0.34248 0.34269 Eigenvalues --- 0.34311 0.34315 0.34387 0.34441 0.34496 Eigenvalues --- 0.34571 0.34670 0.35619 0.36382 0.37115 Eigenvalues --- 0.37736 0.38544 0.39060 0.39471 0.39979 Eigenvalues --- 0.40639 0.41502 0.41997 0.42843 0.43662 Eigenvalues --- 0.43831 0.44261 0.44606 0.46854 0.47848 Eigenvalues --- 0.48414 0.48559 0.48891 0.49819 0.50366 Eigenvalues --- 0.50718 0.50940 0.51168 0.51754 0.52335 Eigenvalues --- 0.52520 0.53027 0.53325 0.53833 0.53890 Eigenvalues --- 0.55406 0.55632 0.56212 0.56911 0.57415 Eigenvalues --- 0.59238 0.60104 0.60935 0.61162 0.61472 Eigenvalues --- 0.62048 0.65367 0.67969 0.69310 0.74175 Eigenvalues --- 0.76461 0.76806 0.77244 0.78318 0.85041 Eigenvalues --- 0.92939 0.93444 0.94002 0.94933 0.98562 Eigenvalues --- 0.99258 0.99459 1.00010 1.00662 1.00778 Eigenvalues --- 1.44521 5.05983 15.797641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.882228 Eigenvector: 1 R1 0.01006 R2 0.00261 R3 0.01351 R4 0.01736 R5 0.00452 R6 0.00247 R7 -0.00576 R8 -0.01035 R9 0.03133 R10 0.00319 R11 -0.01001 R12 0.00532 R13 -0.00109 R14 0.00063 R15 0.00120 R16 -0.00106 R17 -0.00506 R18 0.00328 R19 0.00049 R20 0.00050 R21 0.02065 R22 0.03099 R23 0.03808 R24 -0.00634 R25 0.02439 R26 0.03447 R27 -0.00103 R28 -0.01021 R29 -0.00015 R30 -0.01083 R31 -0.01032 R32 0.02662 R33 0.01642 R34 -0.00646 R35 0.03023 R36 0.00544 R37 -0.05054 R38 -0.01528 R39 -0.01331 R40 0.01446 R41 0.01472 R42 0.00145 R43 0.00362 R44 -0.00603 R45 0.06217 R46 -0.01659 R47 -0.02231 R48 0.01579 R49 0.01003 R50 0.02191 R51 -0.01756 R52 0.08105 R53 -0.01674 R54 0.00582 R55 -0.00800 R56 -0.02965 R57 0.01595 R58 0.00581 R59 0.04493 R60 0.01884 R61 -0.01012 R62 0.01872 R63 -0.01307 R64 0.00043 R65 0.09070 R66 -0.03461 R67 0.02769 R68 0.01136 R69 0.03475 R70 0.02262 R71 -0.00472 R72 -0.00842 R73 0.04452 R74 0.02538 R75 0.00981 R76 0.00688 R77 0.01000 R78 -0.07734 R79 -0.03590 R80 0.03840 R81 -0.08343 R82 -0.12130 A1 0.00145 A2 0.00121 A3 -0.00194 A4 0.01215 A5 -0.01548 A6 0.00437 A7 -0.01327 A8 -0.00967 A9 0.02514 A10 0.01270 A11 0.00671 A12 -0.01947 A13 -0.00128 A14 0.02838 A15 -0.02723 A16 -0.00559 A17 -0.00229 A18 0.00799 A19 -0.01094 A20 -0.00427 A21 0.01567 A22 -0.02001 A23 0.02024 A24 -0.00013 A25 0.00403 A26 0.01151 A27 -0.01546 A28 -0.02224 A29 0.01206 A30 0.01050 A31 -0.00398 A32 0.01021 A33 0.00583 A34 -0.00391 A35 0.00444 A36 -0.01189 A37 0.01130 A38 0.00837 A39 -0.00468 A40 0.00513 A41 -0.02423 A42 0.00504 A43 -0.02394 A44 -0.01769 A45 0.05508 A46 0.01408 A47 0.01003 A48 -0.04307 A49 -0.00910 A50 -0.02039 A51 -0.00511 A52 0.01605 A53 0.02662 A54 -0.00925 A55 0.00021 A56 0.01374 A57 0.00139 A58 0.02584 A59 -0.02549 A60 -0.01508 A61 -0.00139 A62 -0.02723 A63 0.01147 A64 -0.01636 A65 -0.00375 A66 0.03990 A67 0.00584 A68 0.01920 A69 0.00567 A70 0.03160 A71 -0.00942 A72 -0.05361 A73 0.02120 A74 -0.01104 A75 -0.02481 A76 -0.06630 A77 -0.00314 A78 0.08602 A79 0.02911 A80 0.02017 A81 -0.01858 A82 -0.01192 A83 -0.02801 A84 0.00802 A85 0.01036 A86 -0.03596 A87 -0.07209 A88 0.01187 A89 -0.00134 A90 0.08192 A91 -0.00840 A92 -0.03406 A93 0.07662 A94 0.09693 A95 -0.02269 A96 -0.10979 A97 0.00171 A98 0.00358 A99 0.00557 A100 -0.00782 A101 0.02722 A102 -0.01694 A103 -0.02264 A104 -0.04064 A105 0.06546 A106 0.02116 A107 -0.00933 A108 0.03078 A109 0.01352 A110 0.02021 A111 0.00058 A112 -0.01445 A113 -0.00287 A114 0.03103 A115 0.02876 A116 -0.00279 A117 0.03666 A118 -0.00847 A119 0.04413 A120 -0.09909 A121 0.03848 A122 0.12630 A123 -0.06229 A124 -0.08264 A125 -0.02427 A126 -0.00301 A127 0.02089 A128 0.02051 A129 -0.01791 A130 0.00042 A131 0.02425 A132 -0.06588 A133 0.03329 A134 0.06520 A135 -0.07502 A136 0.01012 A137 0.00476 A138 0.03284 A139 0.05798 A140 0.01058 A141 0.03391 A142 -0.14916 D1 -0.02549 D2 0.03584 D3 0.02984 D4 -0.03130 D5 -0.01600 D6 0.04908 D7 0.03656 D8 0.02938 D9 -0.02725 D10 -0.03444 D11 -0.01277 D12 -0.00305 D13 0.02714 D14 0.03686 D15 0.01901 D16 0.03746 D17 -0.03026 D18 -0.01181 D19 -0.05278 D20 -0.00573 D21 -0.01254 D22 -0.02427 D23 -0.00703 D24 0.00759 D25 0.00262 D26 0.01723 D27 0.00023 D28 -0.01728 D29 -0.07317 D30 0.01824 D31 -0.05460 D32 0.03681 D33 -0.00048 D34 0.02090 D35 -0.00938 D36 0.01201 D37 -0.03146 D38 -0.03261 D39 -0.03775 D40 -0.02259 D41 -0.02374 D42 -0.02888 D43 0.02892 D44 0.08745 D45 0.00912 D46 0.06766 D47 -0.02004 D48 -0.02995 D49 -0.00142 D50 -0.01132 D51 0.00859 D52 -0.04719 D53 -0.00946 D54 -0.06524 D55 -0.01986 D56 -0.00918 D57 -0.00972 D58 0.00095 D59 0.01955 D60 0.01816 D61 0.02829 D62 0.00889 D63 0.00750 D64 0.01763 D65 -0.03391 D66 0.03662 D67 -0.04429 D68 0.02624 D69 -0.02023 D70 -0.00109 D71 -0.01429 D72 -0.00272 D73 0.01642 D74 0.00322 D75 -0.00437 D76 0.01477 D77 0.00157 D78 0.00203 D79 -0.04606 D80 -0.00871 D81 -0.01773 D82 -0.06582 D83 -0.02846 D84 0.00510 D85 -0.04299 D86 -0.00563 D87 0.03526 D88 0.02788 D89 0.02432 D90 0.00394 D91 -0.02867 D92 -0.01374 D93 -0.01825 D94 -0.05087 D95 -0.03593 D96 -0.05593 D97 -0.08854 D98 -0.07361 D99 0.03802 D100 0.08795 D101 0.03364 D102 0.06488 D103 0.11481 D104 0.06050 D105 0.06610 D106 0.11603 D107 0.06172 D108 0.16536 D109 0.18095 D110 0.17594 D111 0.02737 D112 0.07441 D113 0.00675 D114 0.01626 D115 0.06330 D116 -0.00436 D117 0.05129 D118 0.09833 D119 0.03067 D120 0.00670 D121 0.00323 D122 -0.02618 D123 0.04691 D124 0.00652 D125 0.02543 D126 0.06969 D127 0.02930 D128 0.04821 D129 0.04665 D130 0.00627 D131 0.02518 D132 -0.06487 D133 -0.04704 D134 -0.05692 D135 -0.08811 D136 -0.09175 D137 -0.02673 D138 -0.05366 D139 -0.05730 D140 0.00772 D141 -0.06605 D142 -0.06969 D143 -0.00467 D144 0.02264 D145 0.02480 D146 0.02575 D147 -0.07647 D148 -0.10700 D149 -0.07031 D150 -0.11953 D151 -0.15006 D152 -0.11337 D153 -0.09159 D154 -0.12212 D155 -0.08543 D156 -0.02004 D157 -0.01571 D158 -0.01220 D159 0.07898 D160 0.06771 D161 0.05166 D162 0.04039 D163 0.06738 D164 0.05611 D165 0.00275 D166 -0.00847 D167 0.02597 D168 -0.06995 D169 -0.01182 D170 -0.02486 D171 0.03328 D172 -0.06364 D173 -0.00550 D174 -0.01074 D175 -0.01998 D176 0.00774 D177 0.00153 D178 0.02927 D179 -0.04035 D180 0.05920 D181 0.08041 D182 0.11547 D183 -0.01215 D184 -0.01751 D185 -0.03178 D186 0.05045 D187 0.04102 D188 0.04066 D189 0.01562 D190 -0.03410 D191 -0.04038 D192 0.01131 D193 -0.03399 D194 0.10044 D195 -0.13603 D196 -0.16100 D197 -0.14825 D198 -0.00810 D199 -0.03577 D200 0.01181 D201 -0.13420 D202 -0.17623 D203 -0.09704 D204 -0.13473 D205 -0.12217 D206 -0.07753 D207 0.13157 D208 0.19299 D209 0.11385 Cosine: 0.124 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.27921 -1.39171 -0.69283 1.12002 0.04484 DIIS coeff's: -0.57331 0.13310 0.13758 0.00652 -0.17183 DIIS coeff's: 0.16262 0.01291 -0.16525 0.19046 -0.03118 DIIS coeff's: -0.19618 0.11412 0.10809 -0.10565 -0.00604 DIIS coeff's: 0.04460 -0.02285 0.00276 Cosine: 0.919 > 0.500 Length: 1.455 GDIIS step was calculated using 23 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00194095 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 0.00000 -0.00000 -0.00000 2.05599 R2 2.04035 -0.00001 -0.00001 0.00000 -0.00001 2.04034 R3 2.05243 -0.00001 -0.00001 0.00000 -0.00000 2.05243 R4 2.04692 -0.00001 0.00000 0.00000 0.00000 2.04693 R5 2.04988 -0.00000 0.00000 -0.00000 -0.00000 2.04988 R6 2.09115 0.00000 0.00000 0.00000 0.00001 2.09115 R7 2.08639 0.00000 -0.00001 -0.00000 -0.00001 2.08639 R8 2.07767 0.00000 -0.00000 -0.00000 -0.00001 2.07766 R9 2.08001 -0.00001 0.00002 0.00001 0.00002 2.08003 R10 2.06935 -0.00000 -0.00000 0.00001 0.00000 2.06935 R11 2.07538 0.00000 -0.00000 -0.00000 -0.00000 2.07538 R12 2.06669 -0.00000 0.00000 -0.00000 0.00000 2.06669 R13 2.07680 0.00000 0.00001 0.00001 0.00001 2.07681 R14 2.06598 -0.00000 0.00000 0.00000 0.00001 2.06598 R15 2.06876 -0.00000 -0.00000 -0.00001 -0.00001 2.06876 R16 2.06592 -0.00000 0.00000 -0.00001 -0.00000 2.06592 R17 2.06918 0.00000 -0.00001 0.00001 -0.00001 2.06918 R18 2.06471 -0.00000 -0.00002 0.00001 -0.00001 2.06470 R19 2.06510 -0.00000 -0.00002 0.00001 -0.00001 2.06509 R20 1.91036 -0.00001 -0.00001 -0.00001 -0.00002 1.91035 R21 1.92430 -0.00000 -0.00001 -0.00001 -0.00002 1.92428 R22 1.91060 -0.00001 -0.00000 0.00001 0.00000 1.91061 R23 1.90777 -0.00001 0.00001 0.00000 0.00001 1.90778 R24 1.85193 0.00000 -0.00001 0.00000 -0.00000 1.85193 R25 1.84831 -0.00001 0.00002 -0.00001 0.00001 1.84832 R26 1.86403 0.00000 0.00000 -0.00000 0.00000 1.86403 R27 2.53386 0.00000 0.00000 -0.00000 -0.00000 2.53386 R28 2.53063 -0.00000 0.00001 -0.00000 0.00001 2.53064 R29 2.46527 -0.00001 0.00001 -0.00001 0.00000 2.46528 R30 2.62425 -0.00002 0.00000 -0.00000 -0.00000 2.62425 R31 2.63312 -0.00001 0.00000 0.00000 0.00001 2.63313 R32 2.67292 -0.00000 0.00001 -0.00001 0.00000 2.67293 R33 2.62184 -0.00001 -0.00006 0.00001 -0.00004 2.62179 R34 2.52265 0.00000 0.00001 -0.00000 0.00001 2.52265 R35 2.63515 -0.00001 -0.00003 -0.00000 -0.00003 2.63512 R36 2.55083 0.00000 -0.00000 0.00001 0.00001 2.55084 R37 2.55386 -0.00001 -0.00005 -0.00001 -0.00006 2.55380 R38 2.52855 0.00000 -0.00001 -0.00000 -0.00001 2.52853 R39 2.85624 0.00000 -0.00000 -0.00001 -0.00001 2.85623 R40 2.65014 -0.00001 0.00003 -0.00001 0.00002 2.65016 R41 2.55499 -0.00000 0.00003 -0.00002 0.00001 2.55500 R42 2.59992 -0.00001 -0.00006 0.00002 -0.00003 2.59989 R43 2.80189 0.00000 -0.00007 0.00003 -0.00004 2.80185 R44 2.87242 0.00000 0.00000 0.00000 0.00001 2.87242 R45 2.61017 -0.00004 0.00000 -0.00001 -0.00001 2.61016 R46 2.32620 0.00001 0.00001 0.00000 0.00001 2.32621 R47 2.93359 -0.00001 -0.00002 0.00004 0.00002 2.93360 R48 2.90944 -0.00000 0.00004 0.00001 0.00005 2.90949 R49 2.65385 -0.00001 -0.00001 0.00000 -0.00001 2.65384 R50 2.92145 0.00000 -0.00005 0.00002 -0.00003 2.92143 R51 2.90461 -0.00001 -0.00001 -0.00000 -0.00001 2.90460 R52 2.66067 -0.00002 0.00003 -0.00001 0.00002 2.66069 R53 2.89536 -0.00000 0.00001 -0.00001 -0.00000 2.89535 R54 2.70558 0.00001 0.00003 -0.00001 0.00003 2.70561 R55 2.94531 0.00000 0.00007 -0.00003 0.00004 2.94534 R56 2.67132 -0.00001 0.00003 -0.00003 -0.00000 2.67132 R57 2.88871 0.00003 -0.00002 0.00000 -0.00002 2.88869 R58 2.73897 0.00001 0.00001 -0.00002 -0.00001 2.73896 R59 2.86721 -0.00002 0.00005 0.00001 0.00005 2.86726 R60 2.69415 0.00000 0.00004 -0.00001 0.00003 2.69418 R61 2.70940 -0.00002 -0.00002 -0.00000 -0.00002 2.70938 R62 2.72096 0.00003 0.00001 -0.00000 0.00001 2.72097 R63 2.72672 -0.00000 -0.00006 -0.00002 -0.00008 2.72664 R64 2.71495 -0.00002 -0.00004 0.00002 -0.00002 2.71493 R65 2.71841 0.00003 0.00010 0.00000 0.00010 2.71851 R66 2.75077 -0.00000 0.00013 -0.00003 0.00010 2.75088 R67 3.02583 -0.00001 -0.00003 0.00000 -0.00002 3.02581 R68 1.83734 -0.00001 -0.00001 -0.00000 -0.00001 1.83734 R69 3.03573 0.00000 0.00001 0.00001 0.00001 3.03575 R70 1.83758 -0.00001 -0.00001 0.00001 -0.00001 1.83757 R71 3.01015 0.00002 -0.00004 0.00002 -0.00002 3.01013 R72 1.85808 -0.00002 0.00003 -0.00002 0.00001 1.85808 R73 3.02523 -0.00002 -0.00001 0.00000 -0.00001 3.02522 R74 1.83634 -0.00000 -0.00000 0.00001 0.00000 1.83635 R75 2.81103 0.00001 0.00002 0.00000 0.00002 2.81106 R76 2.81156 0.00000 0.00004 -0.00001 0.00003 2.81159 R77 2.78742 -0.00001 -0.00001 0.00000 -0.00001 2.78741 R78 3.02676 -0.00001 -0.00003 -0.00001 -0.00005 3.02671 R79 3.04731 0.00008 0.00002 0.00003 0.00005 3.04736 R80 3.00181 -0.00001 0.00009 -0.00003 0.00006 3.00187 R81 3.03646 0.00002 -0.00012 0.00001 -0.00011 3.03635 R82 3.13277 0.00010 -0.00011 0.00005 -0.00006 3.13272 A1 2.02010 -0.00000 -0.00000 -0.00000 -0.00000 2.02010 A2 2.01353 0.00000 -0.00001 0.00001 -0.00001 2.01352 A3 2.24947 0.00000 0.00001 -0.00000 0.00001 2.24948 A4 2.17110 0.00000 0.00003 0.00000 0.00003 2.17112 A5 2.13381 0.00001 -0.00000 -0.00000 -0.00000 2.13380 A6 1.97814 -0.00001 -0.00003 0.00000 -0.00002 1.97812 A7 2.02990 0.00001 -0.00000 0.00001 0.00000 2.02990 A8 1.93296 -0.00001 0.00003 -0.00001 0.00002 1.93298 A9 2.31896 0.00000 -0.00004 0.00001 -0.00003 2.31893 A10 2.21945 -0.00000 -0.00000 0.00000 -0.00000 2.21944 A11 1.83583 -0.00000 -0.00003 0.00000 -0.00003 1.83581 A12 2.22789 0.00000 0.00003 -0.00001 0.00003 2.22792 A13 2.05776 -0.00000 0.00001 -0.00001 0.00000 2.05776 A14 2.14418 -0.00000 -0.00002 0.00000 -0.00002 2.14416 A15 2.08121 0.00001 0.00001 0.00001 0.00002 2.08123 A16 2.06586 0.00000 0.00002 -0.00001 0.00001 2.06587 A17 2.06487 0.00000 -0.00002 0.00003 0.00000 2.06488 A18 2.15237 -0.00000 0.00000 -0.00001 -0.00001 2.15235 A19 2.13557 0.00000 -0.00003 -0.00001 -0.00004 2.13553 A20 2.00617 0.00000 0.00004 0.00000 0.00004 2.00621 A21 2.14115 -0.00000 -0.00000 0.00001 0.00001 2.14115 A22 2.08071 0.00001 -0.00002 0.00000 -0.00001 2.08070 A23 2.03625 -0.00001 0.00000 0.00001 0.00001 2.03626 A24 2.16621 -0.00000 0.00002 -0.00001 0.00000 2.16621 A25 2.02429 0.00000 0.00002 -0.00001 0.00002 2.02431 A26 2.12426 -0.00000 -0.00001 0.00000 -0.00001 2.12425 A27 2.13459 0.00000 -0.00001 0.00000 -0.00001 2.13458 A28 2.01709 0.00001 0.00001 0.00000 0.00001 2.01710 A29 2.15934 -0.00001 0.00001 -0.00002 -0.00000 2.15934 A30 2.10619 -0.00000 -0.00002 0.00001 -0.00000 2.10619 A31 1.82908 -0.00000 -0.00003 0.00000 -0.00002 1.82906 A32 1.90724 -0.00001 -0.00004 -0.00002 -0.00006 1.90718 A33 1.93860 0.00000 0.00007 0.00000 0.00007 1.93867 A34 1.92578 0.00000 0.00003 0.00001 0.00004 1.92582 A35 1.93538 -0.00000 -0.00003 0.00000 -0.00003 1.93535 A36 1.92560 0.00000 -0.00000 0.00001 0.00001 1.92560 A37 1.93374 0.00001 -0.00006 -0.00000 -0.00006 1.93368 A38 1.94788 -0.00002 -0.00000 -0.00002 -0.00003 1.94785 A39 1.94621 0.00001 -0.00002 -0.00001 -0.00004 1.94617 A40 1.77463 0.00003 0.00003 0.00000 0.00003 1.77466 A41 1.96318 -0.00002 0.00004 0.00004 0.00008 1.96326 A42 1.89131 -0.00001 0.00002 -0.00000 0.00002 1.89133 A43 1.90075 -0.00001 0.00004 0.00001 0.00005 1.90079 A44 1.90395 0.00001 -0.00003 0.00001 -0.00003 1.90393 A45 1.89305 -0.00002 0.00005 -0.00001 0.00003 1.89309 A46 1.76377 -0.00001 0.00006 -0.00000 0.00006 1.76383 A47 1.98490 0.00002 -0.00007 -0.00002 -0.00009 1.98481 A48 2.01210 -0.00000 -0.00004 0.00002 -0.00002 2.01207 A49 1.92092 0.00002 -0.00002 0.00001 -0.00001 1.92091 A50 1.93717 0.00002 -0.00002 -0.00002 -0.00004 1.93713 A51 1.89641 -0.00000 0.00001 -0.00002 -0.00001 1.89640 A52 1.79637 -0.00002 0.00010 0.00000 0.00010 1.79647 A53 2.02496 -0.00001 -0.00002 0.00003 0.00001 2.02497 A54 1.88595 0.00000 -0.00005 -0.00001 -0.00005 1.88589 A55 1.96527 -0.00000 0.00005 -0.00001 0.00005 1.96531 A56 1.94376 -0.00000 -0.00003 0.00003 -0.00001 1.94376 A57 1.94226 0.00000 -0.00005 0.00001 -0.00005 1.94221 A58 1.80281 -0.00001 0.00001 0.00002 0.00003 1.80284 A59 1.92843 0.00003 0.00005 -0.00000 0.00004 1.92847 A60 1.87475 -0.00001 -0.00003 -0.00004 -0.00007 1.87468 A61 1.90484 0.00001 -0.00003 -0.00002 -0.00005 1.90479 A62 1.92326 -0.00002 0.00003 0.00000 0.00004 1.92330 A63 1.88920 -0.00001 -0.00000 0.00004 0.00003 1.88923 A64 1.98570 -0.00002 -0.00002 0.00000 -0.00002 1.98568 A65 1.85709 -0.00002 0.00002 0.00001 0.00003 1.85712 A66 1.90048 0.00006 -0.00000 -0.00004 -0.00004 1.90044 A67 1.89453 -0.00001 -0.00005 0.00002 -0.00003 1.89450 A68 1.91049 0.00000 -0.00007 0.00002 -0.00006 1.91043 A69 1.92845 0.00001 0.00005 -0.00002 0.00002 1.92848 A70 1.98248 0.00002 0.00015 0.00000 0.00016 1.98264 A71 1.81415 0.00000 -0.00001 0.00001 0.00001 1.81415 A72 1.93176 -0.00002 -0.00006 -0.00004 -0.00010 1.93166 A73 1.92670 0.00000 0.00003 -0.00001 0.00002 1.92672 A74 1.87244 -0.00001 0.00002 -0.00001 0.00001 1.87245 A75 1.92087 -0.00000 0.00001 0.00003 0.00003 1.92090 A76 2.02285 0.00000 0.00002 -0.00002 0.00000 2.02286 A77 1.81224 0.00001 -0.00001 -0.00000 -0.00002 1.81223 A78 1.90775 0.00000 -0.00008 0.00002 -0.00006 1.90769 A79 1.87867 -0.00001 -0.00006 0.00003 -0.00003 1.87864 A80 1.86741 -0.00001 0.00002 -0.00002 -0.00000 1.86741 A81 1.92460 0.00001 0.00003 -0.00002 0.00001 1.92461 A82 2.03232 0.00000 -0.00011 0.00001 -0.00010 2.03222 A83 1.85736 0.00001 -0.00001 0.00000 -0.00001 1.85736 A84 1.90286 0.00000 0.00014 -0.00001 0.00013 1.90299 A85 1.90370 0.00000 0.00001 0.00001 0.00001 1.90371 A86 1.91632 -0.00007 -0.00000 0.00002 0.00002 1.91634 A87 1.84617 -0.00002 -0.00006 0.00003 -0.00003 1.84614 A88 1.95042 0.00004 0.00002 -0.00002 0.00000 1.95043 A89 1.91032 -0.00001 -0.00000 -0.00001 -0.00001 1.91031 A90 1.93383 0.00005 0.00003 -0.00003 0.00000 1.93383 A91 1.91280 0.00001 0.00007 -0.00001 0.00006 1.91286 A92 1.92328 -0.00004 0.00006 -0.00002 0.00004 1.92331 A93 1.86162 -0.00003 0.00009 -0.00000 0.00009 1.86171 A94 1.92511 0.00001 0.00008 0.00001 0.00009 1.92520 A95 1.91052 -0.00001 -0.00008 -0.00002 -0.00009 1.91043 A96 1.92946 0.00007 -0.00022 0.00003 -0.00019 1.92927 A97 1.93494 0.00000 -0.00000 0.00000 -0.00000 1.93494 A98 2.07328 -0.00000 -0.00002 0.00001 -0.00001 2.07327 A99 1.83228 0.00001 0.00000 0.00000 0.00000 1.83228 A100 1.84536 0.00001 0.00003 -0.00000 0.00003 1.84539 A101 2.23556 0.00000 -0.00002 -0.00003 -0.00005 2.23551 A102 2.17527 -0.00001 0.00017 0.00000 0.00017 2.17544 A103 2.05655 0.00001 -0.00001 0.00000 -0.00001 2.05655 A104 2.11270 0.00000 -0.00007 0.00002 -0.00005 2.11265 A105 2.11310 -0.00001 0.00014 0.00000 0.00014 2.11324 A106 2.05818 -0.00000 0.00009 0.00005 0.00014 2.05832 A107 2.02848 0.00000 0.00012 0.00001 0.00013 2.02861 A108 2.07898 -0.00001 0.00011 0.00003 0.00014 2.07912 A109 2.03461 -0.00001 -0.00009 -0.00003 -0.00012 2.03449 A110 2.00943 -0.00001 -0.00004 -0.00005 -0.00009 2.00933 A111 2.11034 -0.00000 -0.00008 -0.00003 -0.00012 2.11022 A112 1.94424 0.00000 0.00001 0.00001 0.00002 1.94426 A113 1.95601 -0.00000 -0.00011 -0.00003 -0.00014 1.95588 A114 1.89147 -0.00000 -0.00001 0.00003 0.00002 1.89149 A115 1.93556 -0.00001 0.00004 0.00003 0.00007 1.93563 A116 1.94367 -0.00001 0.00004 0.00001 0.00004 1.94371 A117 1.89957 -0.00000 0.00001 -0.00000 0.00001 1.89958 A118 1.85866 -0.00000 -0.00005 -0.00001 -0.00006 1.85860 A119 1.90825 -0.00002 0.00008 -0.00003 0.00005 1.90830 A120 1.91397 0.00004 -0.00002 -0.00003 -0.00006 1.91391 A121 2.13597 0.00000 0.00001 0.00003 0.00004 2.13601 A122 2.10425 0.00021 -0.00011 0.00001 -0.00009 2.10415 A123 2.11183 0.00013 -0.00022 0.00003 -0.00019 2.11165 A124 2.20698 0.00020 -0.00019 -0.00003 -0.00022 2.20676 A125 1.81086 0.00001 -0.00001 0.00000 -0.00001 1.81085 A126 2.01295 -0.00000 0.00005 -0.00000 0.00005 2.01300 A127 1.78115 -0.00001 -0.00007 -0.00001 -0.00008 1.78107 A128 2.02539 -0.00001 -0.00009 -0.00002 -0.00011 2.02528 A129 1.77635 0.00001 0.00009 0.00001 0.00011 1.77646 A130 2.02212 0.00001 0.00003 0.00002 0.00005 2.02217 A131 2.05253 -0.00002 -0.00004 -0.00001 -0.00005 2.05248 A132 1.85847 0.00003 -0.00002 -0.00004 -0.00006 1.85841 A133 1.72540 0.00001 0.00007 0.00000 0.00007 1.72547 A134 1.98413 0.00004 0.00003 0.00003 0.00005 1.98418 A135 2.01670 0.00008 -0.00006 0.00003 -0.00003 2.01667 A136 1.79187 -0.00016 0.00004 -0.00002 0.00002 1.79189 A137 2.06658 0.00000 0.00003 -0.00004 -0.00001 2.06657 A138 1.73584 -0.00011 0.00006 -0.00000 0.00006 1.73590 A139 1.74019 -0.00006 0.00008 -0.00001 0.00008 1.74027 A140 2.07751 0.00002 -0.00003 0.00010 0.00007 2.07757 A141 1.97009 -0.00004 0.00010 -0.00005 0.00005 1.97014 A142 1.82620 0.00018 -0.00025 -0.00002 -0.00027 1.82593 D1 3.12511 0.00001 -0.00006 0.00005 -0.00001 3.12510 D2 -0.03158 -0.00001 -0.00008 0.00006 -0.00003 -0.03160 D3 -3.14106 -0.00001 0.00003 -0.00004 -0.00001 -3.14107 D4 0.01558 0.00001 0.00006 -0.00004 0.00001 0.01559 D5 -3.10486 0.00000 0.00012 -0.00003 0.00009 -3.10477 D6 0.01907 -0.00001 -0.00009 0.00003 -0.00005 0.01901 D7 3.10521 -0.00001 -0.00005 -0.00002 -0.00007 3.10514 D8 0.20524 -0.00001 -0.00086 0.00009 -0.00077 0.20448 D9 -0.01915 0.00001 0.00015 -0.00008 0.00007 -0.01908 D10 -2.91912 0.00000 -0.00066 0.00003 -0.00063 -2.91974 D11 0.04379 0.00000 0.00011 -0.00004 0.00008 0.04387 D12 -3.09202 -0.00000 0.00028 -0.00013 0.00015 -3.09187 D13 3.13635 -0.00001 -0.00007 0.00002 -0.00005 3.13630 D14 0.00053 -0.00001 0.00010 -0.00007 0.00002 0.00056 D15 -0.05781 -0.00001 -0.00014 0.00005 -0.00009 -0.05790 D16 3.09185 -0.00001 -0.00021 0.00004 -0.00017 3.09168 D17 -3.13683 0.00001 0.00010 -0.00002 0.00008 -3.13675 D18 0.01284 0.00000 0.00002 -0.00003 -0.00001 0.01283 D19 -0.01180 0.00001 -0.00001 0.00003 0.00002 -0.01178 D20 3.06981 0.00000 -0.00023 0.00009 -0.00014 3.06967 D21 -0.00067 0.00000 -0.00001 -0.00001 -0.00002 -0.00069 D22 3.13388 0.00001 -0.00021 0.00010 -0.00011 3.13376 D23 0.01030 0.00000 -0.00014 0.00009 -0.00005 0.01025 D24 2.92096 0.00001 0.00060 -0.00002 0.00058 2.92154 D25 -3.12547 -0.00000 0.00003 -0.00001 0.00002 -3.12545 D26 -0.21482 0.00000 0.00076 -0.00011 0.00065 -0.21416 D27 0.03249 -0.00000 0.00006 -0.00002 0.00005 0.03254 D28 -3.11687 0.00000 0.00014 -0.00001 0.00013 -3.11674 D29 -2.97383 0.00002 -0.00027 -0.00001 -0.00028 -2.97411 D30 -0.34396 0.00000 0.00039 0.00019 0.00058 -0.34338 D31 0.17594 0.00001 -0.00034 -0.00002 -0.00037 0.17558 D32 2.80581 -0.00000 0.00031 0.00018 0.00049 2.80630 D33 0.01800 0.00000 -0.00002 -0.00001 -0.00003 0.01796 D34 3.13207 -0.00001 0.00017 -0.00001 0.00016 3.13223 D35 -3.10938 0.00000 -0.00012 -0.00002 -0.00014 -3.10952 D36 0.00469 -0.00000 0.00007 -0.00001 0.00006 0.00475 D37 -0.97932 0.00002 0.00018 0.00020 0.00038 -0.97895 D38 1.02297 0.00002 0.00014 0.00019 0.00033 1.02330 D39 -3.11558 0.00002 0.00012 0.00020 0.00033 -3.11525 D40 2.14806 0.00001 0.00028 0.00020 0.00048 2.14854 D41 -2.13283 0.00001 0.00024 0.00019 0.00044 -2.13240 D42 0.01180 0.00001 0.00022 0.00021 0.00043 0.01223 D43 3.09603 -0.00002 -0.00021 -0.00020 -0.00041 3.09562 D44 -0.08886 -0.00003 0.00152 0.00026 0.00178 -0.08709 D45 -0.01992 -0.00001 -0.00038 -0.00021 -0.00059 -0.02051 D46 3.07837 -0.00003 0.00134 0.00025 0.00159 3.07997 D47 -0.00320 0.00001 -0.00008 -0.00000 -0.00008 -0.00328 D48 -3.13496 0.00001 0.00007 0.00005 0.00012 -3.13484 D49 3.13203 0.00000 -0.00023 -0.00005 -0.00027 3.13176 D50 0.00026 0.00001 -0.00007 0.00000 -0.00007 0.00020 D51 -3.13039 0.00000 0.00024 0.00017 0.00041 -3.12997 D52 0.05452 0.00002 -0.00148 -0.00029 -0.00177 0.05275 D53 0.01742 0.00001 0.00039 0.00021 0.00060 0.01802 D54 -3.08086 0.00002 -0.00133 -0.00025 -0.00158 -3.08244 D55 3.13310 0.00000 -0.00052 -0.00006 -0.00058 3.13252 D56 -0.04436 -0.00000 -0.00051 -0.00008 -0.00059 -0.04495 D57 -0.01838 -0.00000 -0.00067 -0.00011 -0.00079 -0.01917 D58 3.08734 -0.00001 -0.00066 -0.00013 -0.00080 3.08654 D59 -2.13192 -0.00001 -0.00022 -0.00018 -0.00040 -2.13232 D60 2.12481 -0.00001 -0.00021 -0.00018 -0.00039 2.12442 D61 -0.01420 -0.00002 -0.00022 -0.00020 -0.00042 -0.01463 D62 1.02013 -0.00000 -0.00006 -0.00013 -0.00018 1.01995 D63 -1.00633 -0.00000 -0.00005 -0.00013 -0.00018 -1.00650 D64 3.13784 -0.00001 -0.00006 -0.00015 -0.00021 3.13763 D65 -2.96813 0.00001 0.00016 -0.00001 0.00015 -2.96798 D66 -0.36819 -0.00002 -0.00030 -0.00021 -0.00051 -0.36870 D67 0.20815 0.00001 0.00015 0.00001 0.00016 0.20831 D68 2.80809 -0.00002 -0.00031 -0.00020 -0.00050 2.80759 D69 -0.62122 0.00000 0.00026 0.00007 0.00034 -0.62088 D70 -2.68707 -0.00002 0.00025 0.00009 0.00033 -2.68673 D71 1.54064 0.00000 0.00025 0.00008 0.00033 1.54097 D72 1.45103 0.00000 0.00025 0.00005 0.00030 1.45133 D73 -0.61482 -0.00002 0.00023 0.00006 0.00029 -0.61453 D74 -2.67030 0.00000 0.00023 0.00005 0.00029 -2.67001 D75 -2.81275 -0.00000 0.00031 0.00006 0.00037 -2.81238 D76 1.40458 -0.00002 0.00030 0.00007 0.00037 1.40495 D77 -0.65089 0.00000 0.00029 0.00007 0.00036 -0.65053 D78 -1.78422 0.00000 -0.00030 -0.00007 -0.00038 -1.78460 D79 0.37151 -0.00003 -0.00030 -0.00008 -0.00037 0.37114 D80 2.46410 0.00002 -0.00030 -0.00012 -0.00041 2.46369 D81 2.43684 -0.00001 -0.00025 -0.00006 -0.00031 2.43653 D82 -1.69061 -0.00005 -0.00024 -0.00007 -0.00031 -1.69092 D83 0.40198 0.00001 -0.00024 -0.00011 -0.00035 0.40163 D84 0.36534 -0.00000 -0.00032 -0.00011 -0.00043 0.36491 D85 2.52107 -0.00004 -0.00031 -0.00011 -0.00042 2.52065 D86 -1.66953 0.00002 -0.00031 -0.00015 -0.00046 -1.66999 D87 -0.82531 -0.00002 0.00024 -0.00005 0.00019 -0.82512 D88 1.35942 -0.00002 0.00018 -0.00003 0.00014 1.35957 D89 -2.97588 0.00000 0.00025 -0.00001 0.00023 -2.97565 D90 0.60600 -0.00000 -0.00019 -0.00003 -0.00022 0.60578 D91 -1.49292 0.00001 -0.00018 -0.00007 -0.00025 -1.49317 D92 2.78977 0.00002 -0.00018 -0.00003 -0.00021 2.78956 D93 2.60928 0.00001 -0.00018 -0.00002 -0.00020 2.60909 D94 0.51036 0.00002 -0.00018 -0.00006 -0.00023 0.51013 D95 -1.49013 0.00003 -0.00017 -0.00002 -0.00019 -1.49032 D96 -1.50720 0.00001 -0.00023 -0.00001 -0.00023 -1.50743 D97 2.67706 0.00002 -0.00022 -0.00004 -0.00027 2.67680 D98 0.67657 0.00003 -0.00022 -0.00001 -0.00022 0.67634 D99 -2.93452 -0.00001 0.00019 0.00005 0.00023 -2.93429 D100 -0.80512 -0.00000 0.00016 0.00009 0.00025 -0.80487 D101 1.29562 -0.00002 0.00016 0.00005 0.00021 1.29583 D102 1.34778 -0.00001 0.00013 0.00003 0.00016 1.34794 D103 -2.80600 0.00000 0.00010 0.00008 0.00017 -2.80583 D104 -0.70527 -0.00001 0.00010 0.00004 0.00014 -0.70513 D105 -0.80027 -0.00003 0.00019 0.00005 0.00024 -0.80003 D106 1.32914 -0.00002 0.00016 0.00009 0.00025 1.32939 D107 -2.85331 -0.00003 0.00017 0.00005 0.00022 -2.85309 D108 2.25051 -0.00005 -0.00111 -0.00008 -0.00119 2.24933 D109 -1.91518 -0.00006 -0.00107 -0.00009 -0.00116 -1.91634 D110 0.11043 -0.00006 -0.00107 -0.00009 -0.00116 0.10927 D111 2.78489 -0.00001 -0.00020 -0.00002 -0.00023 2.78467 D112 0.65213 -0.00000 -0.00027 0.00001 -0.00026 0.65187 D113 -1.44006 -0.00001 -0.00018 0.00000 -0.00018 -1.44024 D114 -1.44387 0.00001 -0.00018 -0.00002 -0.00020 -1.44406 D115 2.70656 0.00002 -0.00025 0.00002 -0.00023 2.70632 D116 0.61437 0.00001 -0.00016 0.00001 -0.00015 0.61422 D117 0.70720 -0.00002 -0.00017 0.00001 -0.00016 0.70704 D118 -1.42557 -0.00001 -0.00024 0.00005 -0.00019 -1.42576 D119 2.76543 -0.00001 -0.00015 0.00004 -0.00012 2.76532 D120 1.24237 -0.00000 -0.00027 0.00006 -0.00021 1.24216 D121 -0.93215 -0.00001 -0.00024 0.00004 -0.00020 -0.93235 D122 -2.93743 0.00002 -0.00032 0.00003 -0.00030 -2.93773 D123 1.94786 -0.00002 0.00016 0.00004 0.00020 1.94805 D124 -0.14733 -0.00000 0.00025 0.00004 0.00029 -0.14705 D125 -2.27216 -0.00001 0.00015 0.00004 0.00019 -2.27197 D126 -2.22177 -0.00003 0.00021 0.00006 0.00027 -2.22151 D127 1.96622 -0.00001 0.00031 0.00005 0.00036 1.96658 D128 -0.15860 -0.00002 0.00021 0.00005 0.00026 -0.15834 D129 -0.18299 -0.00001 0.00026 0.00004 0.00030 -0.18269 D130 -2.27819 0.00001 0.00035 0.00004 0.00039 -2.27779 D131 1.88018 -0.00000 0.00026 0.00004 0.00030 1.88047 D132 1.50803 0.00003 0.00037 0.00012 0.00049 1.50852 D133 -0.68874 0.00001 0.00030 0.00013 0.00043 -0.68831 D134 -2.64337 0.00001 0.00028 0.00013 0.00041 -2.64296 D135 0.95456 0.00001 -0.00014 -0.00001 -0.00015 0.95442 D136 3.06935 -0.00000 -0.00012 0.00000 -0.00012 3.06924 D137 -1.07838 0.00005 -0.00008 -0.00004 -0.00012 -1.07850 D138 -1.19112 0.00003 -0.00011 0.00001 -0.00010 -1.19122 D139 0.92367 0.00002 -0.00009 0.00002 -0.00007 0.92360 D140 3.05912 0.00007 -0.00005 -0.00003 -0.00008 3.05904 D141 3.02419 0.00002 -0.00012 0.00002 -0.00011 3.02409 D142 -1.14420 0.00001 -0.00010 0.00003 -0.00008 -1.14428 D143 0.99124 0.00006 -0.00006 -0.00002 -0.00008 0.99117 D144 -2.06765 0.00001 0.00017 0.00011 0.00028 -2.06736 D145 -0.02235 0.00001 0.00014 0.00012 0.00026 -0.02209 D146 2.12466 0.00001 0.00013 0.00011 0.00024 2.12490 D147 -2.70534 0.00004 0.00093 0.00009 0.00102 -2.70432 D148 1.46361 0.00005 0.00076 0.00010 0.00086 1.46447 D149 -0.65183 0.00001 0.00095 0.00009 0.00104 -0.65079 D150 1.45733 0.00004 0.00095 0.00004 0.00099 1.45832 D151 -0.65691 0.00005 0.00077 0.00005 0.00083 -0.65608 D152 -2.77235 0.00001 0.00096 0.00005 0.00101 -2.77134 D153 -0.57561 0.00004 0.00090 0.00005 0.00095 -0.57467 D154 -2.68985 0.00005 0.00073 0.00006 0.00078 -2.68906 D155 1.47790 0.00001 0.00091 0.00005 0.00097 1.47886 D156 -1.38952 0.00001 0.00007 -0.00003 0.00004 -1.38948 D157 0.63988 -0.00000 0.00002 -0.00000 0.00002 0.63990 D158 2.77450 0.00001 0.00017 -0.00001 0.00016 2.77466 D159 -2.99845 -0.00001 0.00013 -0.00019 -0.00007 -2.99851 D160 0.42685 -0.00002 -0.00079 -0.00007 -0.00086 0.42600 D161 -0.83719 -0.00002 0.00021 -0.00023 -0.00002 -0.83721 D162 2.58811 -0.00003 -0.00071 -0.00010 -0.00082 2.58729 D163 1.20233 -0.00001 0.00015 -0.00023 -0.00008 1.20225 D164 -1.65555 -0.00002 -0.00077 -0.00011 -0.00087 -1.65642 D165 1.68643 -0.00001 0.00006 -0.00009 -0.00002 1.68641 D166 -0.37583 -0.00001 0.00003 -0.00009 -0.00006 -0.37589 D167 -2.54456 -0.00002 0.00005 -0.00007 -0.00002 -2.54458 D168 3.10461 0.00003 0.00107 0.00009 0.00116 3.10577 D169 -0.08170 0.00001 0.00285 0.00057 0.00342 -0.07828 D170 -1.07736 0.00001 0.00094 0.00012 0.00106 -1.07630 D171 2.01953 -0.00001 0.00272 0.00060 0.00331 2.02284 D172 1.02332 0.00002 0.00096 0.00013 0.00108 1.02440 D173 -2.16299 0.00001 0.00273 0.00060 0.00334 -2.15965 D174 1.73408 0.00001 -0.00021 -0.00000 -0.00021 1.73386 D175 -0.29858 0.00002 -0.00015 -0.00003 -0.00018 -0.29876 D176 -2.50376 0.00001 -0.00009 -0.00004 -0.00013 -2.50389 D177 2.72919 -0.00008 -0.00012 -0.00012 -0.00024 2.72895 D178 0.68047 -0.00006 -0.00009 -0.00014 -0.00023 0.68024 D179 -1.47818 -0.00014 -0.00015 -0.00009 -0.00024 -1.47842 D180 -2.06880 0.00003 0.00079 -0.00004 0.00075 -2.06805 D181 -0.00068 0.00002 0.00088 -0.00006 0.00083 0.00015 D182 2.12339 0.00007 0.00079 -0.00004 0.00076 2.12415 D183 2.74224 0.00000 0.00005 0.00003 0.00008 2.74232 D184 0.50774 0.00001 0.00015 0.00005 0.00020 0.50794 D185 -1.69972 0.00001 0.00013 0.00004 0.00016 -1.69956 D186 -1.55452 -0.00002 -0.00140 -0.00031 -0.00171 -1.55624 D187 0.67227 -0.00003 -0.00141 -0.00032 -0.00174 0.67053 D188 2.88382 -0.00002 -0.00135 -0.00031 -0.00166 2.88216 D189 1.25499 -0.00001 0.00034 0.00000 0.00034 1.25533 D190 -0.99397 -0.00007 0.00036 0.00001 0.00036 -0.99361 D191 -2.84600 0.00009 0.00029 0.00004 0.00033 -2.84567 D192 -0.64697 0.00000 -0.00127 -0.00009 -0.00136 -0.64833 D193 -2.92458 0.00006 -0.00130 -0.00020 -0.00149 -2.92608 D194 1.49533 -0.00009 -0.00107 -0.00017 -0.00124 1.49409 D195 -3.04083 0.00003 -0.00070 -0.00018 -0.00088 -3.04171 D196 -1.17280 0.00004 -0.00071 -0.00018 -0.00089 -1.17369 D197 1.04087 0.00004 -0.00073 -0.00018 -0.00092 1.03995 D198 1.72191 0.00000 0.00004 0.00005 0.00009 1.72200 D199 -0.56622 -0.00002 0.00009 0.00007 0.00016 -0.56606 D200 -2.75729 -0.00003 0.00012 0.00003 0.00015 -2.75713 D201 2.73637 0.00002 -0.00149 -0.00007 -0.00156 2.73481 D202 0.46582 0.00010 -0.00155 -0.00008 -0.00164 0.46418 D203 -1.75407 -0.00003 -0.00144 -0.00008 -0.00152 -1.75559 D204 -2.66517 0.00004 0.00059 0.00019 0.00078 -2.66440 D205 -0.45808 0.00007 0.00056 0.00019 0.00075 -0.45732 D206 1.71162 0.00004 0.00059 0.00023 0.00082 1.71243 D207 -3.03117 0.00004 -0.00001 -0.00003 -0.00004 -3.03121 D208 -0.82185 -0.00002 0.00013 -0.00011 0.00002 -0.82183 D209 1.46256 0.00012 -0.00004 -0.00003 -0.00007 1.46249 Item Value Threshold Converged? Maximum Force 0.000205 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.016195 0.010000 NO RMS Displacement 0.001942 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.103164 -4.283932 -4.040543 2 1 0 -1.785256 -0.674584 1.287389 3 1 0 7.457796 0.505326 3.369694 4 1 0 5.239684 0.837027 2.423623 5 1 0 6.102568 -1.576511 -0.896808 6 1 0 9.154745 -0.217487 1.578211 7 1 0 8.585757 -1.640184 2.426601 8 1 0 -5.729586 1.321238 0.952702 9 1 0 2.849505 0.878296 2.561524 10 1 0 -4.029958 -0.324745 1.366337 11 1 0 3.485302 -1.373426 2.007932 12 1 0 -4.897083 1.893008 -1.663452 13 1 0 1.878912 1.162628 -0.321687 14 1 0 -4.388390 -1.404789 -1.475921 15 1 0 4.121257 -0.719564 -0.700372 16 1 0 -4.295086 3.369768 0.215399 17 1 0 -3.177535 2.153119 0.884240 18 1 0 3.276377 3.308494 1.291767 19 1 0 1.532339 3.015546 1.539737 20 1 0 1.879028 -4.381495 -2.050974 21 1 0 1.836120 -3.280971 -0.705512 22 1 0 10.414384 -2.959120 -0.684989 23 1 0 10.269946 -1.885492 0.649520 24 1 0 -7.255606 0.107276 -0.130057 25 1 0 0.406934 0.694247 1.345081 26 1 0 1.303658 -1.562701 0.745660 27 6 0 -1.729048 -3.816896 -3.131907 28 6 0 -1.632359 -1.362651 0.469501 29 6 0 -0.757110 -2.747815 -0.900835 30 6 0 -2.031900 -2.488681 -1.400131 31 6 0 0.061392 -3.596689 -1.681950 32 6 0 7.199236 0.015437 2.435476 33 6 0 5.971738 0.203823 1.937368 34 6 0 6.448108 -1.146746 0.037315 35 6 0 7.710682 -1.396500 0.451514 36 6 0 8.525468 -2.262709 -0.433997 37 6 0 8.250633 -0.830611 1.754849 38 6 0 -5.442369 0.727651 0.072957 39 6 0 2.330300 0.485531 1.673989 40 6 0 -4.659778 -0.543970 0.497770 41 6 0 3.066804 -0.781818 1.182709 42 6 0 -4.399805 1.461447 -0.790222 43 6 0 2.564186 1.439452 0.491684 44 6 0 -3.805225 -0.849025 -0.736808 45 6 0 4.190791 -0.210631 0.266377 46 6 0 -3.625994 2.542455 -0.035674 47 6 0 2.366723 2.902193 0.843200 48 7 0 -2.580847 -2.989582 -2.509093 49 7 0 -0.472306 -4.136900 -2.797936 50 7 0 -0.535207 -2.040171 0.271709 51 7 0 -2.602099 -1.591323 -0.497853 52 7 0 5.546036 -0.375553 0.733276 53 7 0 1.338530 -3.890464 -1.351909 54 7 0 9.817308 -2.503148 -0.008373 55 8 0 -7.090099 -3.214783 1.893021 56 8 0 -5.891263 -1.436185 3.222297 57 8 0 -1.176566 1.550370 -2.331438 58 8 0 1.265173 5.611094 -1.582661 59 8 0 8.097605 -2.780174 -1.465725 60 8 0 -7.762938 -0.719106 1.526949 61 8 0 -0.725920 1.707539 0.260672 62 8 0 0.091616 5.017602 0.709867 63 8 0 -3.467173 0.452475 -1.251650 64 8 0 3.915738 1.190992 0.111968 65 8 0 -6.553571 0.430357 -0.732684 66 8 0 0.981044 0.262522 2.008910 67 8 0 2.215731 -1.565068 0.370016 68 8 0 -5.451373 -1.701507 0.786523 69 8 0 -2.597996 3.109355 -0.867145 70 8 0 2.106967 3.685134 -0.356216 71 8 0 -0.208036 3.605444 -1.467610 72 15 0 -6.663169 -1.672709 1.833451 73 15 0 -1.154435 2.400239 -0.984389 74 15 0 0.772499 4.533776 -0.505877 75 1 0 -7.846494 -3.396233 1.309698 76 1 0 -6.495314 -1.164509 3.934249 77 1 0 -1.929905 0.919995 -2.287868 78 1 0 0.629410 6.342186 -1.657568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811037 0.0299553 0.0251259 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.7672688904 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165469 A.U. after 7 cycles Convg = 0.6549D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000204522 RMS 0.000030689 Step number 112 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 1.03D-02 DXMaxT set to 1.00D+00 Eigenvalues --- -2.36471 0.00051 0.00132 0.00208 0.00228 Eigenvalues --- 0.00271 0.00302 0.00411 0.00426 0.00531 Eigenvalues --- 0.00642 0.00738 0.00885 0.00922 0.01099 Eigenvalues --- 0.01113 0.01197 0.01358 0.01604 0.01712 Eigenvalues --- 0.01820 0.01936 0.02088 0.02121 0.02232 Eigenvalues --- 0.02256 0.02307 0.02327 0.02398 0.02460 Eigenvalues --- 0.02596 0.02610 0.02651 0.02707 0.02775 Eigenvalues --- 0.02843 0.03141 0.03253 0.03411 0.03679 Eigenvalues --- 0.03742 0.03881 0.03944 0.04127 0.04173 Eigenvalues --- 0.04416 0.04545 0.04833 0.04855 0.05003 Eigenvalues --- 0.05026 0.05048 0.05202 0.05310 0.05454 Eigenvalues --- 0.05634 0.05664 0.05708 0.05804 0.05842 Eigenvalues --- 0.05942 0.06054 0.06148 0.06310 0.06385 Eigenvalues --- 0.06596 0.06965 0.07112 0.07138 0.07634 Eigenvalues --- 0.08055 0.08299 0.08535 0.08713 0.08825 Eigenvalues --- 0.10002 0.10414 0.11026 0.11084 0.11458 Eigenvalues --- 0.11984 0.12058 0.12680 0.13332 0.14112 Eigenvalues --- 0.14427 0.14456 0.14752 0.14945 0.15255 Eigenvalues --- 0.15384 0.15548 0.15670 0.15803 0.15884 Eigenvalues --- 0.15931 0.15964 0.15975 0.16000 0.16005 Eigenvalues --- 0.16058 0.16089 0.16158 0.16404 0.16605 Eigenvalues --- 0.16762 0.16915 0.17030 0.17460 0.18030 Eigenvalues --- 0.18737 0.19090 0.19734 0.19888 0.20503 Eigenvalues --- 0.20657 0.21005 0.21268 0.21548 0.21850 Eigenvalues --- 0.21995 0.22055 0.22554 0.23030 0.23368 Eigenvalues --- 0.23515 0.23641 0.24057 0.24545 0.24761 Eigenvalues --- 0.24833 0.25000 0.25068 0.25158 0.25230 Eigenvalues --- 0.25570 0.25643 0.26211 0.26646 0.26892 Eigenvalues --- 0.27560 0.27775 0.28135 0.29016 0.29449 Eigenvalues --- 0.29837 0.32322 0.33830 0.33934 0.34049 Eigenvalues --- 0.34070 0.34098 0.34197 0.34246 0.34263 Eigenvalues --- 0.34310 0.34316 0.34373 0.34439 0.34492 Eigenvalues --- 0.34552 0.34665 0.35357 0.36324 0.37105 Eigenvalues --- 0.37671 0.38595 0.38979 0.39449 0.39961 Eigenvalues --- 0.40595 0.41503 0.41934 0.42894 0.43481 Eigenvalues --- 0.43661 0.44245 0.44570 0.47046 0.47843 Eigenvalues --- 0.48415 0.48560 0.48907 0.49806 0.50297 Eigenvalues --- 0.50679 0.50941 0.51172 0.51757 0.52319 Eigenvalues --- 0.52550 0.53008 0.53233 0.53619 0.53834 Eigenvalues --- 0.55400 0.55626 0.56210 0.56968 0.57437 Eigenvalues --- 0.58872 0.60126 0.60952 0.61157 0.61449 Eigenvalues --- 0.61940 0.65335 0.67663 0.68836 0.73621 Eigenvalues --- 0.76507 0.76809 0.77221 0.78697 0.84903 Eigenvalues --- 0.93150 0.93394 0.94342 0.94829 0.98638 Eigenvalues --- 0.99268 0.99440 1.00005 1.00640 1.00753 Eigenvalues --- 1.40744 5.03501 14.431691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.364710 Eigenvector: 1 R1 0.00956 R2 0.00057 R3 0.01205 R4 0.01682 R5 0.00451 R6 0.00331 R7 -0.00550 R8 -0.01055 R9 0.03183 R10 0.00364 R11 -0.01038 R12 0.00510 R13 -0.00031 R14 0.00049 R15 0.00168 R16 -0.00139 R17 -0.00541 R18 0.00296 R19 -0.00018 R20 -0.00212 R21 0.01898 R22 0.03136 R23 0.03886 R24 -0.00602 R25 0.02576 R26 0.03498 R27 -0.00096 R28 -0.01155 R29 0.00196 R30 -0.01244 R31 -0.01130 R32 0.02995 R33 0.01372 R34 -0.00530 R35 0.02851 R36 0.00780 R37 -0.06259 R38 -0.01726 R39 -0.01414 R40 0.01346 R41 0.01581 R42 -0.00506 R43 0.00390 R44 -0.00588 R45 0.04723 R46 -0.01312 R47 -0.02052 R48 0.01735 R49 0.00707 R50 0.01570 R51 -0.02614 R52 0.08482 R53 -0.01876 R54 0.01134 R55 -0.00319 R56 -0.03041 R57 0.01938 R58 0.00843 R59 0.04328 R60 0.02635 R61 -0.01239 R62 0.02779 R63 -0.01637 R64 -0.01100 R65 0.10788 R66 -0.04028 R67 0.02457 R68 0.01020 R69 0.04235 R70 0.02113 R71 0.00137 R72 -0.01658 R73 0.04176 R74 0.02678 R75 0.01517 R76 0.01414 R77 0.00792 R78 -0.09440 R79 -0.01709 R80 0.03219 R81 -0.10200 R82 -0.10838 A1 0.00147 A2 0.00140 A3 -0.00217 A4 0.01470 A5 -0.01522 A6 0.00156 A7 -0.01393 A8 -0.01138 A9 0.02745 A10 0.01290 A11 0.00791 A12 -0.02086 A13 -0.00180 A14 0.03066 A15 -0.02898 A16 -0.00506 A17 -0.00189 A18 0.00704 A19 -0.01124 A20 -0.00445 A21 0.01613 A22 -0.02012 A23 0.02029 A24 -0.00007 A25 0.00608 A26 0.01063 A27 -0.01664 A28 -0.02146 A29 0.00998 A30 0.01180 A31 -0.00475 A32 0.00697 A33 0.00829 A34 -0.00172 A35 0.00368 A36 -0.01184 A37 0.01297 A38 0.00577 A39 -0.00387 A40 0.00887 A41 -0.02609 A42 0.00330 A43 -0.02541 A44 -0.01552 A45 0.05408 A46 0.01510 A47 0.01576 A48 -0.04930 A49 -0.00533 A50 -0.01848 A51 -0.00659 A52 0.01414 A53 0.02578 A54 -0.01062 A55 0.00176 A56 0.01443 A57 0.00079 A58 0.02460 A59 -0.02140 A60 -0.01986 A61 0.00012 A62 -0.03154 A63 0.00950 A64 -0.02068 A65 -0.00744 A66 0.05285 A67 0.00179 A68 0.01899 A69 0.00762 A70 0.03783 A71 -0.00875 A72 -0.05814 A73 0.02174 A74 -0.01551 A75 -0.02478 A76 -0.06361 A77 -0.00380 A78 0.08809 A79 0.02991 A80 0.02049 A81 -0.01883 A82 -0.01778 A83 -0.02695 A84 0.01200 A85 0.01138 A86 -0.04766 A87 -0.07807 A88 0.01842 A89 -0.00499 A90 0.09484 A91 -0.00827 A92 -0.03579 A93 0.08090 A94 0.10052 A95 -0.02455 A96 -0.11420 A97 0.00253 A98 0.00394 A99 0.00793 A100 -0.00684 A101 0.02959 A102 -0.01966 A103 -0.02147 A104 -0.04715 A105 0.07067 A106 0.02178 A107 -0.00931 A108 0.03299 A109 0.01151 A110 0.02055 A111 -0.00123 A112 -0.01502 A113 -0.00628 A114 0.03479 A115 0.02726 A116 -0.00259 A117 0.03518 A118 -0.00844 A119 0.04058 A120 -0.09926 A121 0.04545 A122 0.14067 A123 -0.06979 A124 -0.07331 A125 -0.02266 A126 -0.00365 A127 0.01883 A128 0.01558 A129 -0.01562 A130 0.00454 A131 0.01852 A132 -0.06852 A133 0.03932 A134 0.07760 A135 -0.06623 A136 -0.01228 A137 0.00223 A138 0.02470 A139 0.06034 A140 0.01964 A141 0.02943 A142 -0.14602 D1 -0.02472 D2 0.03534 D3 0.02914 D4 -0.03074 D5 -0.01651 D6 0.04808 D7 0.03633 D8 0.02680 D9 -0.02703 D10 -0.03656 D11 -0.01230 D12 -0.00335 D13 0.02658 D14 0.03553 D15 0.01866 D16 0.03649 D17 -0.02911 D18 -0.01128 D19 -0.05135 D20 -0.00571 D21 -0.01262 D22 -0.02341 D23 -0.00632 D24 0.01140 D25 0.00254 D26 0.02026 D27 0.00014 D28 -0.01675 D29 -0.07492 D30 0.02254 D31 -0.05698 D32 0.04048 D33 0.00001 D34 0.02013 D35 -0.00815 D36 0.01197 D37 -0.02587 D38 -0.02857 D39 -0.03314 D40 -0.01774 D41 -0.02044 D42 -0.02501 D43 0.02434 D44 0.08218 D45 0.00573 D46 0.06356 D47 -0.01943 D48 -0.02767 D49 -0.00117 D50 -0.00940 D51 0.01064 D52 -0.04429 D53 -0.00706 D54 -0.06200 D55 -0.02316 D56 -0.01265 D57 -0.01470 D58 -0.00419 D59 0.01719 D60 0.01569 D61 0.02352 D62 0.00828 D63 0.00679 D64 0.01461 D65 -0.03285 D66 0.03032 D67 -0.04300 D68 0.02017 D69 -0.02072 D70 -0.00448 D71 -0.01428 D72 -0.00343 D73 0.01281 D74 0.00301 D75 -0.00582 D76 0.01042 D77 0.00061 D78 0.00240 D79 -0.05322 D80 -0.00481 D81 -0.02024 D82 -0.07586 D83 -0.02745 D84 0.00359 D85 -0.05203 D86 -0.00362 D87 0.03272 D88 0.02676 D89 0.02572 D90 0.00427 D91 -0.02921 D92 -0.00989 D93 -0.01556 D94 -0.04904 D95 -0.02972 D96 -0.05707 D97 -0.09055 D98 -0.07123 D99 0.03802 D100 0.08891 D101 0.03290 D102 0.06524 D103 0.11613 D104 0.06012 D105 0.06207 D106 0.11297 D107 0.05695 D108 0.15782 D109 0.17460 D110 0.17069 D111 0.02555 D112 0.07614 D113 0.00485 D114 0.01866 D115 0.06924 D116 -0.00204 D117 0.05101 D118 0.10159 D119 0.03031 D120 0.00608 D121 -0.00059 D122 -0.02616 D123 0.04335 D124 0.00578 D125 0.02255 D126 0.06758 D127 0.03001 D128 0.04678 D129 0.04657 D130 0.00900 D131 0.02577 D132 -0.05895 D133 -0.04576 D134 -0.05366 D135 -0.08894 D136 -0.09497 D137 -0.02083 D138 -0.05006 D139 -0.05609 D140 0.01805 D141 -0.06399 D142 -0.07002 D143 0.00412 D144 0.02495 D145 0.02596 D146 0.02694 D147 -0.06976 D148 -0.10167 D149 -0.06209 D150 -0.11170 D151 -0.14361 D152 -0.10404 D153 -0.08552 D154 -0.11742 D155 -0.07785 D156 -0.01775 D157 -0.01687 D158 -0.00793 D159 0.07783 D160 0.06316 D161 0.04956 D162 0.03489 D163 0.06763 D164 0.05296 D165 0.00007 D166 -0.01143 D167 0.01912 D168 -0.06402 D169 -0.00659 D170 -0.02142 D171 0.03601 D172 -0.05977 D173 -0.00233 D174 -0.00654 D175 -0.01720 D176 0.01454 D177 -0.01360 D178 0.01804 D179 -0.06610 D180 0.06154 D181 0.08432 D182 0.11980 D183 -0.01405 D184 -0.01385 D185 -0.03141 D186 0.04375 D187 0.03141 D188 0.03499 D189 0.01679 D190 -0.04310 D191 -0.02684 D192 0.01329 D193 -0.03534 D194 0.09715 D195 -0.13911 D196 -0.16230 D197 -0.15151 D198 -0.00947 D199 -0.03686 D200 0.00818 D201 -0.13045 D202 -0.16828 D203 -0.09257 D204 -0.12872 D205 -0.11416 D206 -0.06505 D207 0.14033 D208 0.19789 D209 0.12980 Cut down GDIIS permanently because of the redundancy. E 1 DIIS coeff's: 2.11079 -1.21622 -0.37852 0.72456 -0.24062 Cosine: 0.949 > 0.500 Length: 1.445 GDIIS step was calculated using 5 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00179426 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 -0.00000 0.00000 0.00000 2.05599 R2 2.04034 -0.00000 -0.00001 0.00000 -0.00001 2.04033 R3 2.05243 -0.00001 -0.00001 0.00000 -0.00000 2.05242 R4 2.04693 -0.00000 0.00000 0.00001 0.00001 2.04694 R5 2.04988 -0.00000 -0.00000 0.00000 -0.00000 2.04988 R6 2.09115 -0.00000 0.00001 -0.00001 -0.00000 2.09115 R7 2.08639 0.00000 0.00000 0.00000 0.00000 2.08639 R8 2.07766 0.00000 -0.00001 0.00001 -0.00000 2.07765 R9 2.08003 -0.00001 0.00001 0.00001 0.00002 2.08005 R10 2.06935 -0.00000 0.00001 -0.00000 0.00000 2.06936 R11 2.07538 0.00000 -0.00000 0.00000 -0.00000 2.07538 R12 2.06669 -0.00000 -0.00000 0.00000 0.00000 2.06669 R13 2.07681 0.00000 0.00001 -0.00001 0.00001 2.07682 R14 2.06598 -0.00000 0.00000 0.00000 0.00000 2.06599 R15 2.06876 -0.00000 -0.00000 -0.00001 -0.00001 2.06874 R16 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R17 2.06918 0.00000 -0.00001 0.00000 -0.00001 2.06917 R18 2.06470 -0.00000 -0.00001 0.00000 -0.00001 2.06470 R19 2.06509 0.00000 -0.00001 0.00001 0.00000 2.06509 R20 1.91035 -0.00000 -0.00002 -0.00000 -0.00002 1.91032 R21 1.92428 -0.00000 -0.00002 -0.00000 -0.00002 1.92426 R22 1.91061 -0.00000 0.00000 0.00001 0.00001 1.91061 R23 1.90778 -0.00001 0.00000 0.00001 0.00001 1.90779 R24 1.85193 0.00000 -0.00000 0.00000 -0.00000 1.85193 R25 1.84832 -0.00001 0.00001 0.00000 0.00001 1.84833 R26 1.86403 0.00000 0.00000 -0.00000 0.00000 1.86403 R27 2.53386 0.00000 0.00000 0.00000 0.00000 2.53386 R28 2.53064 -0.00000 -0.00000 -0.00000 -0.00000 2.53063 R29 2.46528 -0.00001 0.00000 -0.00000 -0.00000 2.46527 R30 2.62425 -0.00002 0.00000 0.00000 0.00000 2.62425 R31 2.63313 -0.00001 0.00000 -0.00000 0.00000 2.63313 R32 2.67293 -0.00001 0.00001 -0.00000 0.00001 2.67293 R33 2.62179 -0.00000 -0.00002 0.00001 -0.00002 2.62178 R34 2.52265 0.00000 0.00001 -0.00000 0.00000 2.52266 R35 2.63512 -0.00001 -0.00002 0.00000 -0.00002 2.63511 R36 2.55084 0.00000 0.00002 -0.00000 0.00001 2.55085 R37 2.55380 0.00000 -0.00007 -0.00001 -0.00007 2.55372 R38 2.52853 0.00001 -0.00001 0.00000 -0.00001 2.52853 R39 2.85623 0.00000 -0.00000 -0.00000 -0.00001 2.85622 R40 2.65016 -0.00001 0.00001 -0.00001 -0.00000 2.65015 R41 2.55500 -0.00001 -0.00000 -0.00000 -0.00000 2.55500 R42 2.59989 0.00001 -0.00003 0.00003 0.00000 2.59989 R43 2.80185 0.00001 0.00000 0.00002 0.00003 2.80187 R44 2.87242 0.00000 -0.00000 -0.00000 -0.00000 2.87242 R45 2.61016 -0.00002 -0.00009 0.00002 -0.00007 2.61010 R46 2.32621 0.00000 0.00002 -0.00001 0.00001 2.32622 R47 2.93360 -0.00001 0.00003 -0.00002 0.00001 2.93361 R48 2.90949 -0.00001 0.00003 -0.00000 0.00003 2.90951 R49 2.65384 -0.00001 -0.00002 -0.00000 -0.00002 2.65382 R50 2.92143 0.00001 -0.00004 0.00003 -0.00002 2.92141 R51 2.90460 -0.00000 -0.00003 -0.00000 -0.00003 2.90456 R52 2.66069 -0.00002 0.00003 -0.00001 0.00002 2.66071 R53 2.89535 -0.00000 -0.00003 0.00002 -0.00001 2.89535 R54 2.70561 -0.00000 0.00003 -0.00001 0.00001 2.70562 R55 2.94534 -0.00001 0.00006 -0.00004 0.00002 2.94536 R56 2.67132 -0.00001 -0.00001 0.00001 0.00000 2.67133 R57 2.88869 0.00002 -0.00002 0.00001 -0.00001 2.88867 R58 2.73896 0.00000 -0.00000 -0.00002 -0.00002 2.73894 R59 2.86726 -0.00002 0.00005 0.00001 0.00006 2.86732 R60 2.69418 -0.00001 0.00006 -0.00002 0.00004 2.69421 R61 2.70938 -0.00001 -0.00003 0.00001 -0.00002 2.70936 R62 2.72097 0.00002 0.00005 -0.00002 0.00002 2.72100 R63 2.72664 0.00000 -0.00006 -0.00002 -0.00007 2.72657 R64 2.71493 -0.00000 -0.00004 0.00007 0.00003 2.71496 R65 2.71851 0.00000 0.00011 -0.00001 0.00010 2.71861 R66 2.75088 -0.00001 0.00003 -0.00003 0.00000 2.75088 R67 3.02581 -0.00001 -0.00002 0.00000 -0.00001 3.02580 R68 1.83734 -0.00001 -0.00001 0.00000 -0.00000 1.83733 R69 3.03575 -0.00000 0.00003 0.00001 0.00004 3.03579 R70 1.83757 -0.00000 -0.00001 0.00001 0.00000 1.83757 R71 3.01013 0.00003 0.00002 0.00001 0.00003 3.01016 R72 1.85808 -0.00002 -0.00003 -0.00002 -0.00004 1.85804 R73 3.02522 -0.00001 0.00000 -0.00000 -0.00000 3.02522 R74 1.83635 -0.00001 0.00001 -0.00000 0.00001 1.83635 R75 2.81106 0.00000 0.00003 -0.00000 0.00002 2.81108 R76 2.81159 -0.00001 0.00001 -0.00001 0.00000 2.81159 R77 2.78741 -0.00000 -0.00001 0.00000 -0.00001 2.78740 R78 3.02671 0.00001 -0.00007 -0.00001 -0.00008 3.02663 R79 3.04736 0.00007 0.00008 0.00001 0.00009 3.04746 R80 3.00187 -0.00003 0.00002 -0.00004 -0.00002 3.00185 R81 3.03635 0.00006 -0.00007 -0.00000 -0.00008 3.03627 R82 3.13272 0.00012 0.00001 0.00006 0.00006 3.13278 A1 2.02010 -0.00000 -0.00000 -0.00000 -0.00000 2.02009 A2 2.01352 -0.00000 -0.00000 -0.00001 -0.00001 2.01351 A3 2.24948 0.00000 0.00000 0.00001 0.00001 2.24949 A4 2.17112 0.00000 0.00004 -0.00002 0.00002 2.17114 A5 2.13380 0.00001 -0.00001 -0.00000 -0.00001 2.13379 A6 1.97812 -0.00001 -0.00003 0.00002 -0.00001 1.97811 A7 2.02990 0.00001 -0.00000 -0.00000 -0.00000 2.02989 A8 1.93298 -0.00001 0.00000 0.00001 0.00001 1.93299 A9 2.31893 0.00000 -0.00001 -0.00000 -0.00001 2.31892 A10 2.21944 -0.00000 0.00000 -0.00000 0.00000 2.21944 A11 1.83581 -0.00000 -0.00002 0.00000 -0.00001 1.83579 A12 2.22792 0.00001 0.00001 -0.00000 0.00001 2.22793 A13 2.05776 -0.00000 -0.00000 0.00001 0.00000 2.05777 A14 2.14416 -0.00001 -0.00000 0.00001 0.00000 2.14416 A15 2.08123 0.00001 0.00001 -0.00001 -0.00000 2.08123 A16 2.06587 0.00000 0.00001 -0.00001 0.00000 2.06588 A17 2.06488 0.00000 0.00001 0.00000 0.00001 2.06489 A18 2.15235 -0.00000 -0.00002 0.00000 -0.00002 2.15234 A19 2.13553 0.00000 -0.00004 -0.00000 -0.00004 2.13549 A20 2.00621 -0.00000 0.00003 -0.00000 0.00003 2.00624 A21 2.14115 -0.00000 0.00001 0.00001 0.00001 2.14117 A22 2.08070 0.00001 -0.00001 0.00001 0.00000 2.08070 A23 2.03626 -0.00001 0.00001 -0.00001 0.00000 2.03626 A24 2.16621 -0.00000 -0.00000 -0.00000 -0.00001 2.16621 A25 2.02431 -0.00000 0.00002 -0.00001 0.00001 2.02432 A26 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A27 2.13458 0.00000 -0.00002 0.00000 -0.00002 2.13457 A28 2.01710 0.00001 0.00001 0.00000 0.00001 2.01711 A29 2.15934 -0.00001 -0.00003 -0.00000 -0.00003 2.15931 A30 2.10619 -0.00000 0.00002 0.00000 0.00002 2.10621 A31 1.82906 0.00000 -0.00003 -0.00000 -0.00003 1.82902 A32 1.90718 -0.00000 -0.00007 -0.00000 -0.00007 1.90711 A33 1.93867 -0.00000 0.00007 0.00000 0.00007 1.93874 A34 1.92582 0.00000 0.00005 0.00001 0.00007 1.92588 A35 1.93535 -0.00000 -0.00002 -0.00001 -0.00002 1.93533 A36 1.92560 0.00000 0.00000 -0.00001 -0.00000 1.92560 A37 1.93368 0.00001 -0.00004 0.00002 -0.00003 1.93366 A38 1.94785 -0.00001 -0.00001 0.00002 0.00001 1.94786 A39 1.94617 0.00001 -0.00002 0.00002 0.00000 1.94617 A40 1.77466 0.00002 -0.00000 -0.00002 -0.00003 1.77464 A41 1.96326 -0.00002 0.00006 -0.00004 0.00002 1.96328 A42 1.89133 -0.00001 0.00002 0.00000 0.00002 1.89135 A43 1.90079 -0.00000 0.00001 -0.00000 0.00001 1.90080 A44 1.90393 0.00001 -0.00004 0.00001 -0.00003 1.90390 A45 1.89309 -0.00002 -0.00002 0.00005 0.00002 1.89311 A46 1.76383 -0.00001 0.00008 -0.00001 0.00007 1.76390 A47 1.98481 0.00002 0.00000 -0.00005 -0.00005 1.98476 A48 2.01207 0.00000 -0.00002 0.00001 -0.00001 2.01206 A49 1.92091 0.00002 0.00000 -0.00002 -0.00002 1.92090 A50 1.93713 0.00001 -0.00003 0.00000 -0.00003 1.93710 A51 1.89640 -0.00000 -0.00002 0.00000 -0.00002 1.89638 A52 1.79647 -0.00002 0.00004 -0.00001 0.00003 1.79650 A53 2.02497 -0.00001 0.00003 0.00001 0.00004 2.02501 A54 1.88589 0.00001 -0.00003 0.00002 -0.00001 1.88589 A55 1.96531 -0.00000 0.00005 -0.00004 0.00001 1.96532 A56 1.94376 -0.00000 -0.00002 -0.00001 -0.00003 1.94373 A57 1.94221 0.00000 -0.00006 0.00001 -0.00004 1.94217 A58 1.80284 -0.00001 0.00000 0.00001 0.00002 1.80285 A59 1.92847 0.00002 0.00007 -0.00002 0.00005 1.92852 A60 1.87468 -0.00001 -0.00004 0.00005 0.00001 1.87469 A61 1.90479 0.00001 -0.00001 -0.00001 -0.00003 1.90476 A62 1.92330 -0.00002 0.00000 -0.00001 -0.00001 1.92329 A63 1.88923 -0.00001 0.00001 -0.00000 0.00001 1.88924 A64 1.98568 -0.00001 -0.00001 0.00000 -0.00000 1.98568 A65 1.85712 -0.00001 0.00001 0.00002 0.00004 1.85716 A66 1.90044 0.00005 -0.00001 -0.00000 -0.00001 1.90043 A67 1.89450 -0.00000 0.00002 -0.00001 0.00001 1.89451 A68 1.91043 0.00000 -0.00002 0.00002 -0.00000 1.91043 A69 1.92848 0.00000 -0.00002 0.00003 0.00001 1.92849 A70 1.98264 0.00001 0.00013 -0.00003 0.00010 1.98274 A71 1.81415 0.00000 -0.00002 0.00000 -0.00002 1.81414 A72 1.93166 -0.00001 -0.00009 -0.00001 -0.00011 1.93156 A73 1.92672 0.00000 0.00003 0.00000 0.00003 1.92675 A74 1.87245 -0.00000 0.00001 0.00000 0.00001 1.87246 A75 1.92090 -0.00000 0.00001 0.00000 0.00001 1.92092 A76 2.02286 -0.00000 0.00002 -0.00000 0.00001 2.02287 A77 1.81223 0.00001 -0.00003 0.00000 -0.00002 1.81221 A78 1.90769 -0.00000 -0.00004 -0.00001 -0.00005 1.90764 A79 1.87864 -0.00001 -0.00002 -0.00001 -0.00003 1.87861 A80 1.86741 -0.00001 -0.00002 0.00003 0.00001 1.86741 A81 1.92461 0.00001 0.00002 -0.00003 -0.00001 1.92460 A82 2.03222 0.00001 -0.00009 0.00000 -0.00009 2.03212 A83 1.85736 0.00001 0.00001 -0.00003 -0.00002 1.85734 A84 1.90299 -0.00000 0.00011 0.00003 0.00014 1.90313 A85 1.90371 0.00000 0.00001 -0.00000 0.00001 1.90372 A86 1.91634 -0.00006 0.00001 0.00002 0.00003 1.91636 A87 1.84614 -0.00001 -0.00003 -0.00000 -0.00004 1.84610 A88 1.95043 0.00004 0.00003 -0.00001 0.00003 1.95045 A89 1.91031 -0.00001 -0.00001 0.00001 0.00001 1.91032 A90 1.93383 0.00003 -0.00002 -0.00002 -0.00004 1.93380 A91 1.91286 0.00001 0.00005 -0.00002 0.00003 1.91289 A92 1.92331 -0.00005 -0.00002 -0.00005 -0.00007 1.92325 A93 1.86171 -0.00004 0.00004 -0.00000 0.00004 1.86175 A94 1.92520 0.00000 0.00007 0.00004 0.00011 1.92531 A95 1.91043 -0.00000 -0.00004 -0.00001 -0.00005 1.91037 A96 1.92927 0.00008 -0.00010 0.00004 -0.00006 1.92921 A97 1.93494 -0.00000 -0.00000 -0.00000 -0.00000 1.93493 A98 2.07327 -0.00000 -0.00000 -0.00001 -0.00001 2.07326 A99 1.83228 0.00001 0.00001 -0.00002 -0.00000 1.83228 A100 1.84539 0.00001 0.00003 -0.00001 0.00001 1.84540 A101 2.23551 0.00000 -0.00006 0.00001 -0.00005 2.23546 A102 2.17544 -0.00001 0.00010 -0.00001 0.00008 2.17552 A103 2.05655 0.00001 -0.00000 -0.00001 -0.00002 2.05653 A104 2.11265 0.00001 -0.00005 0.00002 -0.00003 2.11262 A105 2.11324 -0.00002 0.00011 0.00001 0.00012 2.11336 A106 2.05832 -0.00000 0.00015 0.00004 0.00019 2.05850 A107 2.02861 0.00000 0.00012 0.00002 0.00014 2.02875 A108 2.07912 -0.00001 0.00015 -0.00001 0.00014 2.07926 A109 2.03449 -0.00000 -0.00008 0.00006 -0.00002 2.03447 A110 2.00933 -0.00001 -0.00004 0.00005 0.00000 2.00934 A111 2.11022 -0.00000 -0.00006 0.00005 -0.00001 2.11021 A112 1.94426 0.00000 0.00000 0.00000 0.00001 1.94427 A113 1.95588 -0.00000 -0.00013 -0.00001 -0.00014 1.95573 A114 1.89149 -0.00001 0.00003 0.00002 0.00005 1.89155 A115 1.93563 -0.00001 -0.00002 -0.00001 -0.00003 1.93561 A116 1.94371 -0.00001 0.00001 -0.00002 -0.00001 1.94370 A117 1.89958 -0.00000 -0.00001 0.00002 0.00002 1.89959 A118 1.85860 -0.00000 -0.00004 0.00000 -0.00004 1.85856 A119 1.90830 -0.00002 0.00002 0.00006 0.00008 1.90838 A120 1.91391 0.00005 -0.00001 0.00001 0.00000 1.91392 A121 2.13601 0.00000 0.00008 0.00003 0.00011 2.13612 A122 2.10415 0.00020 -0.00010 0.00000 -0.00010 2.10406 A123 2.11165 0.00016 -0.00004 0.00001 -0.00003 2.11162 A124 2.20676 0.00020 -0.00019 0.00005 -0.00014 2.20662 A125 1.81085 0.00001 -0.00001 -0.00002 -0.00002 1.81083 A126 2.01300 -0.00000 0.00003 0.00000 0.00003 2.01303 A127 1.78107 -0.00001 -0.00006 -0.00001 -0.00007 1.78101 A128 2.02528 -0.00001 -0.00010 -0.00001 -0.00011 2.02516 A129 1.77646 0.00001 0.00009 0.00001 0.00009 1.77655 A130 2.02217 0.00000 0.00006 0.00002 0.00008 2.02225 A131 2.05248 -0.00002 -0.00004 -0.00003 -0.00007 2.05241 A132 1.85841 0.00003 -0.00006 -0.00002 -0.00008 1.85833 A133 1.72547 0.00001 0.00005 0.00002 0.00007 1.72553 A134 1.98418 0.00003 0.00008 0.00002 0.00011 1.98429 A135 2.01667 0.00008 -0.00000 0.00001 0.00000 2.01668 A136 1.79189 -0.00015 -0.00004 0.00000 -0.00004 1.79185 A137 2.06657 0.00000 -0.00007 0.00002 -0.00006 2.06651 A138 1.73590 -0.00010 0.00011 -0.00001 0.00010 1.73600 A139 1.74027 -0.00007 -0.00000 0.00002 0.00002 1.74029 A140 2.07757 0.00001 0.00006 -0.00001 0.00005 2.07763 A141 1.97014 -0.00004 0.00005 -0.00001 0.00004 1.97018 A142 1.82593 0.00019 -0.00017 -0.00001 -0.00018 1.82576 D1 3.12510 0.00001 -0.00000 -0.00004 -0.00004 3.12506 D2 -0.03160 -0.00001 -0.00001 -0.00001 -0.00002 -0.03163 D3 -3.14107 -0.00001 -0.00002 0.00003 0.00001 -3.14106 D4 0.01559 0.00001 -0.00001 -0.00000 -0.00001 0.01558 D5 -3.10477 0.00000 0.00000 0.00008 0.00008 -3.10469 D6 0.01901 -0.00001 -0.00004 -0.00001 -0.00005 0.01897 D7 3.10514 -0.00001 -0.00000 -0.00003 -0.00004 3.10511 D8 0.20448 -0.00001 -0.00030 0.00005 -0.00025 0.20423 D9 -0.01908 0.00001 0.00004 0.00005 0.00009 -0.01899 D10 -2.91974 0.00001 -0.00026 0.00013 -0.00012 -2.91987 D11 0.04387 0.00000 0.00004 -0.00002 0.00002 0.04389 D12 -3.09187 -0.00000 0.00009 0.00002 0.00010 -3.09177 D13 3.13630 -0.00001 -0.00004 0.00002 -0.00002 3.13628 D14 0.00056 -0.00001 -0.00000 0.00007 0.00006 0.00062 D15 -0.05790 -0.00001 -0.00006 0.00001 -0.00005 -0.05796 D16 3.09168 -0.00001 -0.00014 -0.00000 -0.00015 3.09153 D17 -3.13675 0.00001 0.00005 -0.00005 -0.00000 -3.13676 D18 0.01283 0.00000 -0.00003 -0.00006 -0.00010 0.01273 D19 -0.01178 0.00001 0.00002 -0.00004 -0.00001 -0.01179 D20 3.06967 0.00000 -0.00008 0.00002 -0.00006 3.06961 D21 -0.00069 0.00000 -0.00001 0.00002 0.00002 -0.00068 D22 3.13376 0.00001 -0.00006 -0.00003 -0.00009 3.13368 D23 0.01025 0.00000 -0.00002 -0.00007 -0.00009 0.01016 D24 2.92154 0.00000 0.00023 -0.00014 0.00009 2.92163 D25 -3.12545 -0.00000 0.00002 -0.00003 -0.00000 -3.12546 D26 -0.21416 -0.00000 0.00028 -0.00010 0.00018 -0.21399 D27 0.03254 -0.00000 0.00005 0.00000 0.00005 0.03259 D28 -3.11674 0.00001 0.00013 0.00002 0.00014 -3.11660 D29 -2.97411 0.00002 -0.00027 -0.00007 -0.00034 -2.97445 D30 -0.34338 -0.00000 0.00062 0.00003 0.00065 -0.34273 D31 0.17558 0.00002 -0.00036 -0.00008 -0.00044 0.17514 D32 2.80630 -0.00001 0.00053 0.00002 0.00056 2.80686 D33 0.01796 0.00000 -0.00003 -0.00002 -0.00004 0.01792 D34 3.13223 -0.00001 0.00000 -0.00004 -0.00004 3.13219 D35 -3.10952 0.00000 -0.00005 -0.00002 -0.00008 -3.10959 D36 0.00475 -0.00000 -0.00002 -0.00005 -0.00007 0.00468 D37 -0.97895 0.00001 0.00065 0.00028 0.00093 -0.97802 D38 1.02330 0.00001 0.00060 0.00028 0.00088 1.02419 D39 -3.11525 0.00002 0.00062 0.00028 0.00090 -3.11435 D40 2.14854 0.00001 0.00068 0.00029 0.00096 2.14950 D41 -2.13240 0.00001 0.00062 0.00029 0.00092 -2.13148 D42 0.01223 0.00001 0.00064 0.00029 0.00093 0.01316 D43 3.09562 -0.00001 -0.00062 -0.00025 -0.00086 3.09476 D44 -0.08709 -0.00003 0.00088 0.00019 0.00107 -0.08602 D45 -0.02051 -0.00001 -0.00064 -0.00023 -0.00087 -0.02138 D46 3.07997 -0.00003 0.00085 0.00022 0.00106 3.08103 D47 -0.00328 0.00001 -0.00006 0.00001 -0.00006 -0.00334 D48 -3.13484 0.00001 0.00017 0.00005 0.00023 -3.13462 D49 3.13176 0.00000 -0.00016 0.00001 -0.00016 3.13160 D50 0.00020 0.00001 0.00008 0.00005 0.00013 0.00032 D51 -3.12997 0.00000 0.00052 0.00022 0.00074 -3.12923 D52 0.05275 0.00002 -0.00097 -0.00022 -0.00119 0.05156 D53 0.01802 0.00001 0.00062 0.00022 0.00084 0.01886 D54 -3.08244 0.00002 -0.00087 -0.00022 -0.00109 -3.08353 D55 3.13252 0.00001 -0.00045 0.00006 -0.00038 3.13214 D56 -0.04495 0.00000 -0.00048 0.00009 -0.00039 -0.04534 D57 -0.01917 0.00000 -0.00069 0.00002 -0.00067 -0.01983 D58 3.08654 -0.00000 -0.00072 0.00005 -0.00067 3.08587 D59 -2.13232 -0.00001 -0.00062 -0.00028 -0.00090 -2.13322 D60 2.12442 -0.00001 -0.00061 -0.00028 -0.00089 2.12353 D61 -0.01463 -0.00001 -0.00067 -0.00029 -0.00095 -0.01558 D62 1.01995 -0.00000 -0.00037 -0.00024 -0.00060 1.01934 D63 -1.00650 -0.00000 -0.00036 -0.00023 -0.00059 -1.00709 D64 3.13763 -0.00001 -0.00041 -0.00024 -0.00065 3.13698 D65 -2.96798 0.00001 -0.00005 -0.00013 -0.00018 -2.96816 D66 -0.36870 -0.00002 -0.00042 0.00019 -0.00023 -0.36894 D67 0.20831 0.00001 -0.00002 -0.00016 -0.00018 0.20814 D68 2.80759 -0.00001 -0.00039 0.00016 -0.00023 2.80736 D69 -0.62088 0.00000 0.00010 -0.00005 0.00005 -0.62083 D70 -2.68673 -0.00001 0.00010 -0.00004 0.00007 -2.68667 D71 1.54097 0.00000 0.00009 -0.00006 0.00003 1.54100 D72 1.45133 0.00000 0.00007 -0.00003 0.00003 1.45136 D73 -0.61453 -0.00001 0.00008 -0.00002 0.00005 -0.61448 D74 -2.67001 0.00000 0.00007 -0.00005 0.00002 -2.66999 D75 -2.81238 0.00000 0.00011 -0.00006 0.00005 -2.81232 D76 1.40495 -0.00001 0.00012 -0.00005 0.00007 1.40503 D77 -0.65053 0.00000 0.00011 -0.00007 0.00004 -0.65049 D78 -1.78460 0.00000 -0.00018 0.00005 -0.00013 -1.78473 D79 0.37114 -0.00002 -0.00019 0.00003 -0.00016 0.37097 D80 2.46369 0.00002 -0.00020 0.00005 -0.00015 2.46354 D81 2.43653 -0.00001 -0.00013 0.00004 -0.00009 2.43643 D82 -1.69092 -0.00004 -0.00014 0.00002 -0.00012 -1.69104 D83 0.40163 0.00001 -0.00014 0.00003 -0.00011 0.40152 D84 0.36491 0.00000 -0.00020 0.00009 -0.00011 0.36480 D85 2.52065 -0.00002 -0.00021 0.00007 -0.00014 2.52051 D86 -1.66999 0.00002 -0.00021 0.00008 -0.00013 -1.67011 D87 -0.82512 -0.00001 0.00018 0.00005 0.00023 -0.82489 D88 1.35957 -0.00002 0.00015 0.00006 0.00021 1.35977 D89 -2.97565 0.00000 0.00019 0.00001 0.00020 -2.97545 D90 0.60578 -0.00000 -0.00021 0.00006 -0.00014 0.60564 D91 -1.49317 0.00001 -0.00021 0.00008 -0.00012 -1.49330 D92 2.78956 0.00001 -0.00020 0.00003 -0.00016 2.78940 D93 2.60909 0.00001 -0.00021 0.00006 -0.00015 2.60894 D94 0.51013 0.00002 -0.00021 0.00009 -0.00013 0.51000 D95 -1.49032 0.00002 -0.00020 0.00004 -0.00016 -1.49049 D96 -1.50743 0.00002 -0.00018 0.00004 -0.00014 -1.50758 D97 2.67680 0.00003 -0.00018 0.00006 -0.00012 2.67667 D98 0.67634 0.00003 -0.00017 0.00001 -0.00016 0.67618 D99 -2.93429 -0.00001 0.00011 0.00001 0.00013 -2.93416 D100 -0.80487 -0.00001 0.00019 0.00001 0.00020 -0.80467 D101 1.29583 -0.00002 0.00014 -0.00002 0.00011 1.29595 D102 1.34794 -0.00001 0.00008 0.00002 0.00010 1.34804 D103 -2.80583 -0.00000 0.00016 0.00002 0.00017 -2.80566 D104 -0.70513 -0.00001 0.00010 -0.00002 0.00009 -0.70504 D105 -0.80003 -0.00003 0.00004 0.00009 0.00012 -0.79990 D106 1.32939 -0.00002 0.00011 0.00009 0.00020 1.32959 D107 -2.85309 -0.00003 0.00006 0.00006 0.00011 -2.85298 D108 2.24933 -0.00005 -0.00053 -0.00015 -0.00067 2.24865 D109 -1.91634 -0.00006 -0.00053 -0.00015 -0.00068 -1.91702 D110 0.10927 -0.00005 -0.00044 -0.00020 -0.00064 0.10863 D111 2.78467 -0.00001 -0.00003 0.00005 0.00002 2.78469 D112 0.65187 -0.00000 -0.00007 0.00004 -0.00003 0.65184 D113 -1.44024 -0.00001 -0.00001 0.00005 0.00004 -1.44020 D114 -1.44406 0.00000 -0.00001 0.00002 0.00001 -1.44406 D115 2.70632 0.00001 -0.00005 0.00001 -0.00004 2.70628 D116 0.61422 0.00001 0.00000 0.00003 0.00003 0.61424 D117 0.70704 -0.00002 0.00003 0.00003 0.00006 0.70710 D118 -1.42576 -0.00001 -0.00001 0.00003 0.00002 -1.42575 D119 2.76532 -0.00002 0.00005 0.00004 0.00008 2.76540 D120 1.24216 0.00000 0.00009 0.00005 0.00014 1.24230 D121 -0.93235 -0.00001 0.00008 0.00008 0.00016 -0.93219 D122 -2.93773 0.00002 0.00003 0.00007 0.00010 -2.93764 D123 1.94805 -0.00002 0.00021 -0.00002 0.00018 1.94824 D124 -0.14705 -0.00000 0.00031 -0.00006 0.00026 -0.14679 D125 -2.27197 -0.00001 0.00023 -0.00008 0.00015 -2.27182 D126 -2.22151 -0.00003 0.00025 -0.00007 0.00018 -2.22132 D127 1.96658 -0.00001 0.00036 -0.00010 0.00026 1.96684 D128 -0.15834 -0.00002 0.00027 -0.00012 0.00015 -0.15819 D129 -0.18269 -0.00001 0.00031 -0.00006 0.00025 -0.18245 D130 -2.27779 0.00000 0.00042 -0.00010 0.00032 -2.27747 D131 1.88047 -0.00000 0.00033 -0.00012 0.00021 1.88068 D132 1.50852 0.00002 0.00052 -0.00005 0.00047 1.50899 D133 -0.68831 0.00001 0.00045 0.00001 0.00046 -0.68785 D134 -2.64296 0.00001 0.00043 -0.00002 0.00042 -2.64254 D135 0.95442 0.00002 -0.00005 -0.00006 -0.00011 0.95431 D136 3.06924 0.00001 -0.00001 -0.00006 -0.00006 3.06918 D137 -1.07850 0.00004 -0.00000 -0.00006 -0.00006 -1.07856 D138 -1.19122 0.00003 -0.00003 -0.00004 -0.00007 -1.19129 D139 0.92360 0.00002 0.00001 -0.00003 -0.00002 0.92358 D140 3.05904 0.00006 0.00001 -0.00003 -0.00002 3.05902 D141 3.02409 0.00002 -0.00004 -0.00007 -0.00011 3.02398 D142 -1.14428 0.00001 0.00000 -0.00006 -0.00006 -1.14434 D143 0.99117 0.00005 0.00001 -0.00006 -0.00006 0.99111 D144 -2.06736 0.00001 0.00015 -0.00002 0.00013 -2.06723 D145 -0.02209 0.00000 0.00014 -0.00002 0.00012 -0.02196 D146 2.12490 0.00001 0.00014 -0.00000 0.00014 2.12504 D147 -2.70432 0.00004 0.00094 -0.00012 0.00082 -2.70350 D148 1.46447 0.00006 0.00085 -0.00010 0.00076 1.46523 D149 -0.65079 0.00001 0.00092 -0.00013 0.00079 -0.65000 D150 1.45832 0.00003 0.00084 -0.00011 0.00074 1.45905 D151 -0.65608 0.00005 0.00075 -0.00008 0.00067 -0.65541 D152 -2.77134 0.00000 0.00082 -0.00012 0.00071 -2.77063 D153 -0.57467 0.00003 0.00084 -0.00008 0.00076 -0.57390 D154 -2.68906 0.00005 0.00075 -0.00005 0.00070 -2.68836 D155 1.47886 0.00000 0.00082 -0.00009 0.00073 1.47959 D156 -1.38948 0.00000 0.00005 -0.00006 -0.00001 -1.38949 D157 0.63990 0.00000 0.00006 -0.00006 -0.00000 0.63990 D158 2.77466 0.00000 0.00015 -0.00010 0.00005 2.77472 D159 -2.99851 -0.00002 -0.00028 -0.00002 -0.00030 -2.99882 D160 0.42600 -0.00002 -0.00062 0.00008 -0.00054 0.42546 D161 -0.83721 -0.00002 -0.00023 -0.00001 -0.00024 -0.83746 D162 2.58729 -0.00002 -0.00056 0.00009 -0.00048 2.58681 D163 1.20225 -0.00001 -0.00028 -0.00002 -0.00030 1.20195 D164 -1.65642 -0.00001 -0.00061 0.00008 -0.00053 -1.65696 D165 1.68641 -0.00000 -0.00007 0.00001 -0.00006 1.68636 D166 -0.37589 -0.00001 -0.00009 0.00000 -0.00009 -0.37598 D167 -2.54458 -0.00001 -0.00007 0.00001 -0.00006 -2.54465 D168 3.10577 0.00003 0.00093 0.00025 0.00118 3.10695 D169 -0.07828 0.00001 0.00247 0.00071 0.00317 -0.07510 D170 -1.07630 0.00001 0.00083 0.00026 0.00109 -1.07521 D171 2.02284 -0.00001 0.00236 0.00072 0.00308 2.02592 D172 1.02440 0.00002 0.00086 0.00026 0.00111 1.02551 D173 -2.15965 0.00000 0.00239 0.00071 0.00310 -2.15655 D174 1.73386 0.00001 -0.00022 0.00008 -0.00014 1.73372 D175 -0.29876 0.00001 -0.00021 0.00011 -0.00009 -0.29886 D176 -2.50389 0.00000 -0.00017 0.00011 -0.00006 -2.50395 D177 2.72895 -0.00006 -0.00018 -0.00020 -0.00039 2.72856 D178 0.68024 -0.00006 -0.00018 -0.00021 -0.00038 0.67985 D179 -1.47842 -0.00012 -0.00020 -0.00020 -0.00040 -1.47881 D180 -2.06805 0.00003 0.00025 -0.00016 0.00010 -2.06795 D181 0.00015 0.00001 0.00031 -0.00018 0.00012 0.00027 D182 2.12415 0.00006 0.00031 -0.00012 0.00019 2.12434 D183 2.74232 0.00000 0.00005 0.00001 0.00006 2.74239 D184 0.50794 0.00001 0.00017 0.00004 0.00021 0.50815 D185 -1.69956 0.00001 0.00013 0.00001 0.00014 -1.69942 D186 -1.55624 -0.00002 -0.00119 -0.00023 -0.00143 -1.55766 D187 0.67053 -0.00002 -0.00123 -0.00025 -0.00148 0.66905 D188 2.88216 -0.00002 -0.00116 -0.00022 -0.00138 2.88078 D189 1.25533 -0.00001 0.00017 0.00028 0.00045 1.25578 D190 -0.99361 -0.00007 0.00014 0.00029 0.00043 -0.99317 D191 -2.84567 0.00008 0.00018 0.00028 0.00047 -2.84520 D192 -0.64833 0.00000 0.00014 0.00016 0.00030 -0.64803 D193 -2.92608 0.00007 0.00002 0.00016 0.00018 -2.92589 D194 1.49409 -0.00010 0.00017 0.00017 0.00034 1.49443 D195 -3.04171 0.00004 -0.00079 -0.00004 -0.00083 -3.04254 D196 -1.17369 0.00005 -0.00079 -0.00005 -0.00084 -1.17453 D197 1.03995 0.00004 -0.00082 -0.00005 -0.00086 1.03909 D198 1.72200 0.00001 0.00011 0.00002 0.00014 1.72213 D199 -0.56606 -0.00002 0.00015 0.00006 0.00021 -0.56584 D200 -2.75713 -0.00003 0.00013 0.00004 0.00017 -2.75696 D201 2.73481 0.00003 -0.00110 0.00021 -0.00089 2.73392 D202 0.46418 0.00010 -0.00114 0.00020 -0.00094 0.46324 D203 -1.75559 -0.00003 -0.00111 0.00023 -0.00088 -1.75647 D204 -2.66440 0.00005 0.00063 0.00009 0.00072 -2.66367 D205 -0.45732 0.00007 0.00062 0.00007 0.00069 -0.45663 D206 1.71243 0.00005 0.00069 0.00011 0.00080 1.71323 D207 -3.03121 0.00003 0.00010 0.00005 0.00015 -3.03106 D208 -0.82183 -0.00003 0.00004 0.00008 0.00012 -0.82172 D209 1.46249 0.00011 0.00002 0.00005 0.00007 1.46257 Item Value Threshold Converged? Maximum Force 0.000205 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.014786 0.010000 NO RMS Displacement 0.001795 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.104346 -4.285748 -4.038933 2 1 0 -1.785668 -0.673534 1.287001 3 1 0 7.457192 0.501483 3.371745 4 1 0 5.238725 0.832559 2.426378 5 1 0 6.103533 -1.575112 -0.897801 6 1 0 9.154748 -0.218358 1.580156 7 1 0 8.585959 -1.642761 2.425763 8 1 0 -5.729690 1.322468 0.951822 9 1 0 2.849302 0.877860 2.562063 10 1 0 -4.030553 -0.323827 1.365941 11 1 0 3.484545 -1.374197 2.009335 12 1 0 -4.896737 1.893493 -1.664403 13 1 0 1.879454 1.161791 -0.321417 14 1 0 -4.388742 -1.404277 -1.476201 15 1 0 4.121008 -0.721471 -0.699156 16 1 0 -4.294745 3.370659 0.214099 17 1 0 -3.177592 2.153962 0.883524 18 1 0 3.277968 3.307636 1.290908 19 1 0 1.533918 3.015557 1.539945 20 1 0 1.877750 -4.383397 -2.049053 21 1 0 1.835000 -3.282212 -0.704026 22 1 0 10.416823 -2.953449 -0.688809 23 1 0 10.271473 -1.881862 0.647238 24 1 0 -7.255949 0.108925 -0.130823 25 1 0 0.406903 0.694728 1.345381 26 1 0 1.302967 -1.562998 0.746579 27 6 0 -1.730138 -3.818302 -3.130545 28 6 0 -1.632938 -1.362142 0.469543 29 6 0 -0.758028 -2.748295 -0.899993 30 6 0 -2.032724 -2.489081 -1.399496 31 6 0 0.060296 -3.597781 -1.680634 32 6 0 7.198875 0.012435 2.437021 33 6 0 5.971176 0.200457 1.939277 34 6 0 6.448646 -1.146720 0.037110 35 6 0 7.711491 -1.395914 0.450818 36 6 0 8.527166 -2.259687 -0.436276 37 6 0 8.250783 -0.832115 1.755329 38 6 0 -5.442540 0.728676 0.072197 39 6 0 2.330190 0.484997 1.674505 40 6 0 -4.660296 -0.543062 0.497318 41 6 0 3.066357 -0.782769 1.183825 42 6 0 -4.399670 1.462054 -0.790992 43 6 0 2.564690 1.438521 0.492025 44 6 0 -3.805600 -0.848529 -0.737056 45 6 0 4.190697 -0.212312 0.267456 46 6 0 -3.625801 2.543110 -0.036587 47 6 0 2.367898 2.901509 0.843034 48 7 0 -2.581746 -2.990417 -2.508226 49 7 0 -0.473501 -4.138471 -2.796349 50 7 0 -0.535975 -2.040088 0.272172 51 7 0 -2.602670 -1.591016 -0.497775 52 7 0 5.545748 -0.377861 0.734583 53 7 0 1.337354 -3.891587 -1.350473 54 7 0 9.819385 -2.499161 -0.011373 55 8 0 -7.092040 -3.213156 1.891432 56 8 0 -5.892666 -1.435902 3.222000 57 8 0 -1.175598 1.549789 -2.331022 58 8 0 1.266380 5.610619 -1.582438 59 8 0 8.099671 -2.776046 -1.468718 60 8 0 -7.763329 -0.716872 1.526463 61 8 0 -0.725883 1.708032 0.261145 62 8 0 0.093041 5.016920 0.710092 63 8 0 -3.467133 0.452829 -1.252022 64 8 0 3.916235 1.189398 0.112642 65 8 0 -6.553733 0.431534 -0.733493 66 8 0 0.980759 0.262517 2.009121 67 8 0 2.215195 -1.566114 0.371316 68 8 0 -5.452158 -1.700401 0.786170 69 8 0 -2.597503 3.109570 -0.868076 70 8 0 2.107771 3.683962 -0.356621 71 8 0 -0.207262 3.605214 -1.467663 72 15 0 -6.664204 -1.671308 1.832736 73 15 0 -1.153891 2.400284 -0.984341 74 15 0 0.773615 4.533155 -0.505843 75 1 0 -7.848288 -3.393916 1.307707 76 1 0 -6.496744 -1.162991 3.933458 77 1 0 -1.929228 0.919783 -2.287668 78 1 0 0.630894 6.342006 -1.656856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811205 0.0299494 0.0251230 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.6033868904 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165506 A.U. after 7 cycles Convg = 0.5639D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000188015 RMS 0.000028983 Step number 113 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.71D+00 RLast= 8.71D-03 DXMaxT set to 1.00D+00 Eigenvalues --- -3.11971 0.00050 0.00133 0.00204 0.00232 Eigenvalues --- 0.00263 0.00304 0.00406 0.00423 0.00504 Eigenvalues --- 0.00618 0.00706 0.00843 0.00925 0.01056 Eigenvalues --- 0.01138 0.01198 0.01357 0.01588 0.01680 Eigenvalues --- 0.01818 0.01933 0.02069 0.02089 0.02232 Eigenvalues --- 0.02256 0.02303 0.02326 0.02397 0.02458 Eigenvalues --- 0.02488 0.02595 0.02620 0.02704 0.02723 Eigenvalues --- 0.02842 0.03134 0.03279 0.03430 0.03652 Eigenvalues --- 0.03725 0.03821 0.03951 0.04132 0.04189 Eigenvalues --- 0.04421 0.04557 0.04801 0.04854 0.05000 Eigenvalues --- 0.05021 0.05031 0.05203 0.05300 0.05451 Eigenvalues --- 0.05635 0.05663 0.05707 0.05804 0.05840 Eigenvalues --- 0.05948 0.06047 0.06145 0.06303 0.06383 Eigenvalues --- 0.06606 0.06960 0.07111 0.07142 0.07633 Eigenvalues --- 0.08073 0.08290 0.08535 0.08701 0.08823 Eigenvalues --- 0.10003 0.10415 0.11001 0.11089 0.11506 Eigenvalues --- 0.11990 0.12052 0.12679 0.13341 0.14118 Eigenvalues --- 0.14413 0.14418 0.14750 0.14961 0.15253 Eigenvalues --- 0.15380 0.15558 0.15664 0.15812 0.15883 Eigenvalues --- 0.15930 0.15966 0.15978 0.16000 0.16008 Eigenvalues --- 0.16060 0.16107 0.16157 0.16399 0.16591 Eigenvalues --- 0.16741 0.16930 0.16970 0.17391 0.18020 Eigenvalues --- 0.18737 0.19066 0.19730 0.19898 0.20537 Eigenvalues --- 0.20616 0.21010 0.21302 0.21555 0.21810 Eigenvalues --- 0.22016 0.22058 0.22477 0.23025 0.23350 Eigenvalues --- 0.23518 0.23635 0.24037 0.24544 0.24746 Eigenvalues --- 0.24854 0.24897 0.25040 0.25156 0.25250 Eigenvalues --- 0.25558 0.25637 0.26192 0.26692 0.26826 Eigenvalues --- 0.27566 0.27766 0.28154 0.28965 0.29422 Eigenvalues --- 0.29832 0.31663 0.33825 0.33926 0.34046 Eigenvalues --- 0.34070 0.34096 0.34205 0.34247 0.34261 Eigenvalues --- 0.34311 0.34316 0.34367 0.34439 0.34485 Eigenvalues --- 0.34544 0.34669 0.35424 0.36348 0.37095 Eigenvalues --- 0.37599 0.38577 0.39021 0.39439 0.39953 Eigenvalues --- 0.40539 0.41476 0.41916 0.42911 0.43359 Eigenvalues --- 0.43666 0.44244 0.44568 0.47100 0.47812 Eigenvalues --- 0.48414 0.48562 0.48925 0.49753 0.50160 Eigenvalues --- 0.50695 0.50938 0.51180 0.51765 0.52333 Eigenvalues --- 0.52457 0.53036 0.53198 0.53682 0.53941 Eigenvalues --- 0.55392 0.55624 0.56179 0.56916 0.57407 Eigenvalues --- 0.59094 0.60086 0.60950 0.61157 0.61454 Eigenvalues --- 0.61822 0.65173 0.66906 0.68419 0.73008 Eigenvalues --- 0.76485 0.76810 0.77183 0.77966 0.85057 Eigenvalues --- 0.91150 0.93446 0.94082 0.94871 0.98470 Eigenvalues --- 0.99161 0.99460 1.00079 1.00564 1.00716 Eigenvalues --- 1.39153 5.02419 12.320151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 3.119712 Eigenvector: 1 R1 0.00881 R2 -0.00163 R3 0.01037 R4 0.01671 R5 0.00375 R6 0.00396 R7 -0.00494 R8 -0.01085 R9 0.03185 R10 0.00385 R11 -0.01112 R12 0.00473 R13 0.00093 R14 0.00038 R15 0.00173 R16 -0.00184 R17 -0.00528 R18 0.00317 R19 0.00038 R20 -0.00535 R21 0.01662 R22 0.03424 R23 0.04109 R24 -0.00627 R25 0.02633 R26 0.03730 R27 -0.00006 R28 -0.01418 R29 0.00224 R30 -0.01478 R31 -0.01259 R32 0.03187 R33 0.01572 R34 -0.00553 R35 0.02761 R36 0.01008 R37 -0.07391 R38 -0.01725 R39 -0.01487 R40 0.01020 R41 0.01549 R42 -0.00541 R43 0.01315 R44 -0.00678 R45 0.03188 R46 -0.01074 R47 -0.01950 R48 0.01763 R49 0.00225 R50 0.01313 R51 -0.03501 R52 0.08826 R53 -0.02037 R54 0.01430 R55 -0.00160 R56 -0.03122 R57 0.02497 R58 0.00803 R59 0.04261 R60 0.03189 R61 -0.01415 R62 0.03668 R63 -0.01950 R64 -0.01489 R65 0.12310 R66 -0.05889 R67 0.02286 R68 0.00870 R69 0.05215 R70 0.02099 R71 0.01876 R72 -0.03320 R73 0.04197 R74 0.02887 R75 0.01975 R76 0.01315 R77 0.00669 R78 -0.11342 R79 0.00914 R80 0.01215 R81 -0.10229 R82 -0.07292 A1 0.00133 A2 0.00138 A3 -0.00202 A4 0.01623 A5 -0.01475 A6 -0.00047 A7 -0.01421 A8 -0.01395 A9 0.03028 A10 0.01321 A11 0.00896 A12 -0.02223 A13 -0.00241 A14 0.03395 A15 -0.03166 A16 -0.00553 A17 -0.00078 A18 0.00639 A19 -0.01172 A20 -0.00501 A21 0.01712 A22 -0.01852 A23 0.01948 A24 -0.00086 A25 0.00800 A26 0.01123 A27 -0.01916 A28 -0.02055 A29 0.00646 A30 0.01442 A31 -0.00565 A32 0.00451 A33 0.00996 A34 0.00093 A35 0.00310 A36 -0.01222 A37 0.01519 A38 0.00313 A39 -0.00238 A40 0.01344 A41 -0.03051 A42 0.00209 A43 -0.02708 A44 -0.01338 A45 0.05252 A46 0.01645 A47 0.02102 A48 -0.05458 A49 -0.00136 A50 -0.01565 A51 -0.00855 A52 0.01018 A53 0.02483 A54 -0.01042 A55 0.00215 A56 0.01423 A57 0.00037 A58 0.02336 A59 -0.01810 A60 -0.02181 A61 0.00257 A62 -0.03708 A63 0.00606 A64 -0.02557 A65 -0.01004 A66 0.06705 A67 -0.00017 A68 0.01944 A69 0.00962 A70 0.04114 A71 -0.00862 A72 -0.06203 A73 0.02284 A74 -0.01930 A75 -0.02591 A76 -0.06284 A77 -0.00291 A78 0.09038 A79 0.02979 A80 0.02041 A81 -0.01879 A82 -0.02082 A83 -0.02689 A84 0.01519 A85 0.01185 A86 -0.05990 A87 -0.08309 A88 0.02713 A89 -0.00788 A90 0.10491 A91 -0.00765 A92 -0.04203 A93 0.08045 A94 0.10293 A95 -0.02648 A96 -0.10872 A97 0.00284 A98 0.00402 A99 0.00989 A100 -0.00523 A101 0.03436 A102 -0.02612 A103 -0.02135 A104 -0.05027 A105 0.07352 A106 0.02342 A107 -0.00970 A108 0.03308 A109 0.01018 A110 0.02048 A111 -0.00317 A112 -0.01560 A113 -0.00982 A114 0.03992 A115 0.02458 A116 -0.00372 A117 0.03389 A118 -0.00965 A119 0.03957 A120 -0.09451 A121 0.05441 A122 0.16755 A123 -0.05861 A124 -0.05046 A125 -0.02151 A126 -0.00474 A127 0.01662 A128 0.01104 A129 -0.01329 A130 0.00921 A131 0.01244 A132 -0.07125 A133 0.04478 A134 0.09461 A135 -0.05464 A136 -0.04280 A137 0.00143 A138 0.01067 A139 0.05675 A140 0.02768 A141 0.02323 A142 -0.12978 D1 -0.02441 D2 0.03456 D3 0.02862 D4 -0.03017 D5 -0.01670 D6 0.04632 D7 0.03637 D8 0.02822 D9 -0.02548 D10 -0.03364 D11 -0.01213 D12 -0.00343 D13 0.02643 D14 0.03513 D15 0.01828 D16 0.03540 D17 -0.02885 D18 -0.01173 D19 -0.05004 D20 -0.00497 D21 -0.01227 D22 -0.02273 D23 -0.00692 D24 0.01140 D25 0.00167 D26 0.01999 D27 0.00021 D28 -0.01598 D29 -0.07517 D30 0.02571 D31 -0.05796 D32 0.04292 D33 0.00054 D34 0.01886 D35 -0.00660 D36 0.01172 D37 -0.02020 D38 -0.02391 D39 -0.02768 D40 -0.01310 D41 -0.01681 D42 -0.02057 D43 0.01894 D44 0.07539 D45 0.00200 D46 0.05845 D47 -0.01896 D48 -0.02558 D49 -0.00098 D50 -0.00760 D51 0.01328 D52 -0.04027 D53 -0.00415 D54 -0.05770 D55 -0.02424 D56 -0.01368 D57 -0.01737 D58 -0.00682 D59 0.01429 D60 0.01324 D61 0.01837 D62 0.00707 D63 0.00603 D64 0.01115 D65 -0.03309 D66 0.02327 D67 -0.04315 D68 0.01321 D69 -0.02113 D70 -0.00786 D71 -0.01476 D72 -0.00343 D73 0.00984 D74 0.00294 D75 -0.00657 D76 0.00670 D77 -0.00020 D78 0.00343 D79 -0.06100 D80 0.00041 D81 -0.02318 D82 -0.08760 D83 -0.02620 D84 0.00393 D85 -0.06050 D86 0.00091 D87 0.03043 D88 0.02517 D89 0.02661 D90 0.00461 D91 -0.02805 D92 -0.00727 D93 -0.01281 D94 -0.04547 D95 -0.02469 D96 -0.05703 D97 -0.08969 D98 -0.06891 D99 0.03725 D100 0.08953 D101 0.03066 D102 0.06491 D103 0.11718 D104 0.05831 D105 0.05718 D106 0.10946 D107 0.05059 D108 0.15233 D109 0.16932 D110 0.16730 D111 0.02424 D112 0.07845 D113 0.00323 D114 0.02109 D115 0.07529 D116 0.00008 D117 0.05030 D118 0.10450 D119 0.02929 D120 0.00733 D121 -0.00233 D122 -0.02251 D123 0.04101 D124 0.00564 D125 0.02023 D126 0.06485 D127 0.02948 D128 0.04407 D129 0.04616 D130 0.01079 D131 0.02537 D132 -0.05351 D133 -0.04299 D134 -0.05001 D135 -0.08926 D136 -0.09730 D137 -0.01358 D138 -0.04584 D139 -0.05388 D140 0.02984 D141 -0.06317 D142 -0.07121 D143 0.01250 D144 0.02644 D145 0.02723 D146 0.02893 D147 -0.06397 D148 -0.09414 D149 -0.05734 D150 -0.10599 D151 -0.13617 D152 -0.09936 D153 -0.07945 D154 -0.10963 D155 -0.07283 D156 -0.01718 D157 -0.01759 D158 -0.00668 D159 0.07523 D160 0.06076 D161 0.04593 D162 0.03146 D163 0.06730 D164 0.05284 D165 -0.00196 D166 -0.01469 D167 0.01318 D168 -0.05844 D169 -0.00239 D170 -0.01804 D171 0.03801 D172 -0.05592 D173 0.00012 D174 -0.00336 D175 -0.01392 D176 0.01954 D177 -0.02986 D178 0.00540 D179 -0.09458 D180 0.06172 D181 0.08396 D182 0.12471 D183 -0.01538 D184 -0.00946 D185 -0.03061 D186 0.03802 D187 0.02207 D188 0.03056 D189 0.01762 D190 -0.05846 D191 -0.01073 D192 0.01544 D193 -0.03133 D194 0.08832 D195 -0.13964 D196 -0.16156 D197 -0.15187 D198 -0.00878 D199 -0.03891 D200 0.00307 D201 -0.12627 D202 -0.15639 D203 -0.09276 D204 -0.12157 D205 -0.10432 D206 -0.04919 D207 0.14848 D208 0.19947 D209 0.15014 Cosine: 0.286 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.77936 -1.89844 -1.35636 2.13222 -0.08676 DIIS coeff's: -1.15997 0.56687 0.12314 -0.09172 -0.01632 DIIS coeff's: -0.00949 0.06360 -0.07010 -0.01605 0.11279 DIIS coeff's: -0.08561 -0.07534 0.18626 -0.05855 -0.08760 DIIS coeff's: 0.04880 0.02204 -0.03167 0.01310 -0.00420 Cosine: 0.896 > 0.500 Length: 1.818 GDIIS step was calculated using 25 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00170666 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 -0.00000 0.00000 -0.00000 2.05599 R2 2.04033 -0.00000 -0.00000 0.00000 0.00000 2.04033 R3 2.05242 -0.00000 0.00000 -0.00000 -0.00000 2.05242 R4 2.04694 -0.00001 0.00001 -0.00000 0.00001 2.04695 R5 2.04988 -0.00000 -0.00001 0.00000 -0.00000 2.04988 R6 2.09115 -0.00000 -0.00001 -0.00001 -0.00001 2.09114 R7 2.08639 0.00000 0.00001 0.00001 0.00001 2.08640 R8 2.07765 0.00000 -0.00001 -0.00000 -0.00001 2.07765 R9 2.08005 -0.00001 0.00001 -0.00001 0.00001 2.08006 R10 2.06936 -0.00000 0.00001 0.00000 0.00001 2.06937 R11 2.07538 0.00000 -0.00000 0.00000 0.00000 2.07538 R12 2.06669 -0.00000 0.00000 0.00000 0.00000 2.06670 R13 2.07682 0.00000 0.00001 -0.00000 0.00001 2.07683 R14 2.06599 -0.00000 0.00000 -0.00000 0.00000 2.06599 R15 2.06874 -0.00000 -0.00002 0.00000 -0.00001 2.06873 R16 2.06592 0.00000 -0.00001 0.00001 -0.00000 2.06592 R17 2.06917 0.00000 0.00000 -0.00000 0.00000 2.06917 R18 2.06470 0.00000 0.00001 -0.00001 0.00000 2.06470 R19 2.06509 0.00000 0.00002 -0.00001 0.00001 2.06510 R20 1.91032 -0.00000 -0.00003 0.00001 -0.00003 1.91030 R21 1.92426 0.00000 -0.00003 0.00001 -0.00002 1.92424 R22 1.91061 -0.00001 0.00002 -0.00000 0.00002 1.91063 R23 1.90779 -0.00001 0.00001 0.00001 0.00001 1.90780 R24 1.85193 0.00000 0.00000 -0.00000 -0.00000 1.85193 R25 1.84833 -0.00001 -0.00000 0.00000 0.00000 1.84833 R26 1.86403 0.00000 -0.00001 0.00001 -0.00000 1.86403 R27 2.53386 0.00000 0.00000 0.00001 0.00001 2.53387 R28 2.53063 0.00000 -0.00001 -0.00000 -0.00001 2.53062 R29 2.46527 -0.00001 -0.00002 0.00001 -0.00000 2.46527 R30 2.62425 -0.00002 0.00001 -0.00000 0.00000 2.62425 R31 2.63313 -0.00001 0.00000 -0.00001 -0.00000 2.63313 R32 2.67293 -0.00001 -0.00001 0.00001 0.00000 2.67293 R33 2.62178 0.00000 0.00003 -0.00000 0.00002 2.62180 R34 2.52266 -0.00000 -0.00001 0.00001 -0.00000 2.52266 R35 2.63511 -0.00000 -0.00000 0.00002 0.00001 2.63512 R36 2.55085 0.00000 0.00002 0.00000 0.00002 2.55088 R37 2.55372 0.00002 -0.00007 0.00000 -0.00007 2.55366 R38 2.52853 0.00001 0.00001 -0.00001 -0.00000 2.52853 R39 2.85622 0.00000 -0.00001 -0.00000 -0.00001 2.85621 R40 2.65015 -0.00001 -0.00003 0.00001 -0.00002 2.65014 R41 2.55500 -0.00001 -0.00003 0.00001 -0.00002 2.55498 R42 2.59989 0.00001 0.00006 -0.00001 0.00005 2.59994 R43 2.80187 0.00001 0.00010 -0.00002 0.00008 2.80196 R44 2.87242 0.00000 -0.00001 0.00001 -0.00000 2.87242 R45 2.61010 0.00000 -0.00007 0.00004 -0.00003 2.61007 R46 2.32622 -0.00000 0.00001 -0.00001 -0.00001 2.32621 R47 2.93361 -0.00002 0.00003 -0.00002 0.00001 2.93362 R48 2.90951 -0.00001 0.00003 -0.00001 0.00002 2.90954 R49 2.65382 -0.00000 -0.00001 0.00001 -0.00001 2.65382 R50 2.92141 0.00002 0.00002 -0.00001 0.00001 2.92142 R51 2.90456 0.00001 -0.00005 0.00002 -0.00003 2.90453 R52 2.66071 -0.00003 -0.00000 0.00000 -0.00000 2.66071 R53 2.89535 -0.00000 -0.00000 -0.00001 -0.00001 2.89534 R54 2.70562 -0.00001 -0.00002 -0.00001 -0.00002 2.70560 R55 2.94536 -0.00001 -0.00005 0.00001 -0.00005 2.94532 R56 2.67133 -0.00001 -0.00004 0.00001 -0.00003 2.67130 R57 2.88867 0.00002 -0.00001 -0.00000 -0.00001 2.88866 R58 2.73894 0.00000 -0.00007 0.00003 -0.00003 2.73890 R59 2.86732 -0.00002 0.00005 0.00000 0.00006 2.86738 R60 2.69421 -0.00002 0.00001 -0.00001 -0.00000 2.69421 R61 2.70936 -0.00001 -0.00001 0.00001 -0.00001 2.70935 R62 2.72100 0.00001 0.00000 -0.00000 -0.00000 2.72099 R63 2.72657 -0.00000 -0.00007 -0.00003 -0.00009 2.72647 R64 2.71496 0.00001 0.00009 0.00002 0.00011 2.71507 R65 2.71861 -0.00002 0.00006 -0.00003 0.00003 2.71864 R66 2.75088 -0.00000 -0.00011 0.00001 -0.00010 2.75078 R67 3.02580 -0.00001 0.00000 -0.00000 -0.00000 3.02579 R68 1.83733 -0.00000 -0.00000 -0.00000 -0.00001 1.83733 R69 3.03579 -0.00002 0.00005 -0.00001 0.00004 3.03583 R70 1.83757 -0.00001 0.00002 -0.00001 0.00001 1.83758 R71 3.01016 0.00002 0.00009 -0.00001 0.00008 3.01025 R72 1.85804 -0.00000 -0.00009 0.00002 -0.00007 1.85797 R73 3.02522 -0.00001 0.00000 -0.00001 -0.00000 3.02521 R74 1.83635 -0.00001 0.00001 -0.00000 0.00001 1.83636 R75 2.81108 -0.00001 0.00001 -0.00000 0.00001 2.81109 R76 2.81159 -0.00001 -0.00003 0.00001 -0.00002 2.81157 R77 2.78740 0.00000 -0.00000 -0.00000 -0.00000 2.78740 R78 3.02663 0.00003 -0.00009 -0.00000 -0.00009 3.02654 R79 3.04746 0.00004 0.00013 -0.00002 0.00010 3.04756 R80 3.00185 -0.00002 -0.00011 -0.00002 -0.00013 3.00172 R81 3.03627 0.00008 -0.00001 -0.00001 -0.00002 3.03625 R82 3.13278 0.00010 0.00020 0.00002 0.00022 3.13300 A1 2.02009 -0.00000 -0.00001 0.00001 -0.00000 2.02009 A2 2.01351 0.00000 0.00000 -0.00000 0.00000 2.01351 A3 2.24949 0.00000 0.00001 -0.00000 0.00000 2.24949 A4 2.17114 -0.00000 0.00000 0.00002 0.00002 2.17116 A5 2.13379 0.00001 -0.00001 0.00000 -0.00001 2.13378 A6 1.97811 -0.00001 0.00001 -0.00002 -0.00001 1.97811 A7 2.02989 0.00001 -0.00000 0.00001 0.00001 2.02990 A8 1.93299 -0.00001 0.00000 -0.00001 -0.00001 1.93298 A9 2.31892 -0.00000 0.00001 0.00000 0.00001 2.31892 A10 2.21944 -0.00000 0.00001 -0.00001 -0.00000 2.21944 A11 1.83579 -0.00001 -0.00000 0.00001 0.00000 1.83580 A12 2.22793 0.00001 -0.00001 0.00000 -0.00000 2.22793 A13 2.05777 -0.00000 -0.00001 -0.00000 -0.00001 2.05776 A14 2.14416 -0.00001 0.00002 0.00000 0.00002 2.14418 A15 2.08123 0.00001 -0.00001 -0.00000 -0.00001 2.08121 A16 2.06588 0.00000 -0.00002 0.00001 -0.00001 2.06586 A17 2.06489 0.00000 0.00004 -0.00001 0.00003 2.06492 A18 2.15234 -0.00000 -0.00002 0.00000 -0.00002 2.15232 A19 2.13549 0.00000 -0.00003 -0.00001 -0.00004 2.13545 A20 2.00624 0.00000 0.00001 0.00001 0.00002 2.00626 A21 2.14117 -0.00000 0.00002 -0.00000 0.00002 2.14118 A22 2.08070 0.00001 0.00003 0.00002 0.00005 2.08075 A23 2.03626 -0.00001 -0.00000 -0.00002 -0.00002 2.03624 A24 2.16621 -0.00000 -0.00003 -0.00000 -0.00003 2.16618 A25 2.02432 -0.00000 0.00000 -0.00001 -0.00001 2.02432 A26 2.12425 -0.00000 0.00002 -0.00000 0.00001 2.12426 A27 2.13457 0.00001 -0.00002 0.00001 -0.00001 2.13456 A28 2.01711 0.00001 0.00001 -0.00000 0.00000 2.01711 A29 2.15931 -0.00000 -0.00005 0.00001 -0.00003 2.15928 A30 2.10621 -0.00000 0.00004 -0.00001 0.00003 2.10624 A31 1.82902 0.00000 -0.00003 0.00000 -0.00003 1.82899 A32 1.90711 -0.00000 -0.00008 -0.00001 -0.00008 1.90703 A33 1.93874 -0.00000 0.00005 0.00000 0.00005 1.93879 A34 1.92588 0.00000 0.00008 0.00001 0.00009 1.92597 A35 1.93533 -0.00000 -0.00002 -0.00001 -0.00002 1.93531 A36 1.92560 0.00000 -0.00000 -0.00000 -0.00001 1.92560 A37 1.93366 0.00000 0.00001 0.00002 0.00003 1.93368 A38 1.94786 -0.00001 0.00002 -0.00001 0.00001 1.94787 A39 1.94617 0.00001 0.00000 -0.00000 0.00000 1.94617 A40 1.77464 0.00002 -0.00005 0.00001 -0.00004 1.77460 A41 1.96328 -0.00001 0.00000 0.00001 0.00001 1.96329 A42 1.89135 -0.00001 0.00001 -0.00002 -0.00001 1.89134 A43 1.90080 -0.00000 -0.00001 -0.00002 -0.00003 1.90077 A44 1.90390 0.00001 -0.00000 -0.00001 -0.00001 1.90388 A45 1.89311 -0.00002 -0.00001 0.00001 -0.00000 1.89311 A46 1.76390 -0.00001 0.00004 0.00001 0.00005 1.76395 A47 1.98476 0.00001 -0.00002 0.00002 -0.00001 1.98475 A48 2.01206 0.00001 0.00001 -0.00001 0.00000 2.01206 A49 1.92090 0.00001 -0.00001 0.00001 0.00000 1.92090 A50 1.93710 0.00001 -0.00002 -0.00003 -0.00005 1.93705 A51 1.89638 -0.00000 -0.00003 0.00002 -0.00002 1.89636 A52 1.79650 -0.00002 -0.00003 -0.00002 -0.00004 1.79646 A53 2.02501 -0.00001 0.00008 0.00000 0.00008 2.02509 A54 1.88589 0.00001 0.00001 0.00001 0.00003 1.88591 A55 1.96532 -0.00001 -0.00004 0.00003 -0.00001 1.96531 A56 1.94373 -0.00000 0.00000 0.00001 0.00001 1.94374 A57 1.94217 0.00000 -0.00001 -0.00001 -0.00002 1.94215 A58 1.80285 -0.00001 0.00002 0.00000 0.00002 1.80287 A59 1.92852 0.00002 0.00004 -0.00002 0.00001 1.92853 A60 1.87469 -0.00001 0.00001 -0.00002 -0.00001 1.87468 A61 1.90476 0.00000 -0.00001 -0.00000 -0.00002 1.90475 A62 1.92329 -0.00001 -0.00002 -0.00000 -0.00002 1.92327 A63 1.88924 -0.00001 0.00001 0.00002 0.00002 1.88927 A64 1.98568 -0.00000 0.00002 -0.00001 0.00000 1.98569 A65 1.85716 -0.00001 0.00005 -0.00002 0.00002 1.85718 A66 1.90043 0.00003 -0.00004 0.00002 -0.00001 1.90042 A67 1.89451 -0.00000 0.00005 -0.00002 0.00003 1.89454 A68 1.91043 0.00000 0.00006 -0.00001 0.00005 1.91048 A69 1.92849 0.00000 0.00002 -0.00002 0.00000 1.92849 A70 1.98274 0.00001 0.00001 0.00000 0.00002 1.98276 A71 1.81414 0.00000 -0.00001 0.00003 0.00002 1.81416 A72 1.93156 -0.00001 -0.00013 0.00002 -0.00012 1.93144 A73 1.92675 0.00000 0.00002 -0.00001 0.00001 1.92677 A74 1.87246 0.00000 0.00000 -0.00001 -0.00000 1.87245 A75 1.92092 -0.00000 0.00001 0.00003 0.00005 1.92096 A76 2.02287 -0.00001 -0.00001 0.00000 -0.00001 2.02286 A77 1.81221 0.00001 -0.00002 -0.00002 -0.00004 1.81217 A78 1.90764 -0.00000 -0.00001 0.00001 -0.00000 1.90764 A79 1.87861 -0.00001 0.00001 0.00002 0.00003 1.87864 A80 1.86741 -0.00001 -0.00000 -0.00000 -0.00000 1.86741 A81 1.92460 0.00001 -0.00004 -0.00001 -0.00005 1.92455 A82 2.03212 0.00001 -0.00004 -0.00003 -0.00007 2.03206 A83 1.85734 0.00001 -0.00003 0.00001 -0.00001 1.85732 A84 1.90313 -0.00001 0.00009 0.00001 0.00010 1.90323 A85 1.90372 0.00000 0.00001 -0.00000 0.00000 1.90373 A86 1.91636 -0.00004 0.00006 0.00000 0.00006 1.91642 A87 1.84610 -0.00000 0.00000 0.00002 0.00002 1.84612 A88 1.95045 0.00003 -0.00001 0.00001 -0.00001 1.95045 A89 1.91032 -0.00000 0.00002 0.00001 0.00003 1.91034 A90 1.93380 0.00002 -0.00006 -0.00003 -0.00009 1.93370 A91 1.91289 0.00001 -0.00000 -0.00000 -0.00001 1.91288 A92 1.92325 -0.00004 -0.00013 -0.00002 -0.00014 1.92310 A93 1.86175 -0.00004 -0.00000 -0.00001 -0.00001 1.86174 A94 1.92531 -0.00000 0.00011 -0.00002 0.00009 1.92540 A95 1.91037 0.00000 -0.00004 0.00005 0.00001 1.91038 A96 1.92921 0.00008 0.00006 0.00000 0.00006 1.92928 A97 1.93493 -0.00000 -0.00001 0.00001 -0.00000 1.93493 A98 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 A99 1.83228 0.00001 -0.00001 0.00002 0.00001 1.83229 A100 1.84540 0.00001 0.00000 0.00000 0.00000 1.84540 A101 2.23546 -0.00001 -0.00006 -0.00003 -0.00009 2.23537 A102 2.17552 -0.00000 -0.00002 0.00000 -0.00001 2.17551 A103 2.05653 0.00001 -0.00002 0.00000 -0.00002 2.05651 A104 2.11262 0.00002 0.00000 0.00002 0.00002 2.11264 A105 2.11336 -0.00003 0.00007 -0.00001 0.00006 2.11341 A106 2.05850 -0.00000 0.00022 -0.00002 0.00020 2.05870 A107 2.02875 0.00000 0.00012 -0.00001 0.00010 2.02885 A108 2.07926 -0.00001 0.00012 0.00001 0.00013 2.07938 A109 2.03447 -0.00000 -0.00005 -0.00006 -0.00011 2.03436 A110 2.00934 -0.00001 -0.00008 -0.00004 -0.00012 2.00922 A111 2.11021 -0.00000 -0.00006 -0.00005 -0.00011 2.11010 A112 1.94427 0.00001 0.00001 -0.00000 0.00001 1.94428 A113 1.95573 0.00000 -0.00013 -0.00001 -0.00014 1.95559 A114 1.89155 -0.00001 0.00010 -0.00004 0.00005 1.89160 A115 1.93561 -0.00001 -0.00006 0.00001 -0.00005 1.93556 A116 1.94370 -0.00001 -0.00004 -0.00001 -0.00004 1.94365 A117 1.89959 -0.00000 0.00002 0.00001 0.00003 1.89962 A118 1.85856 -0.00000 -0.00004 0.00001 -0.00003 1.85853 A119 1.90838 -0.00002 0.00003 0.00002 0.00005 1.90843 A120 1.91392 0.00005 -0.00001 0.00001 -0.00001 1.91391 A121 2.13612 -0.00001 0.00015 0.00001 0.00015 2.13627 A122 2.10406 0.00019 -0.00002 -0.00001 -0.00003 2.10403 A123 2.11162 0.00018 0.00012 -0.00000 0.00012 2.11174 A124 2.20662 0.00019 -0.00010 0.00004 -0.00006 2.20656 A125 1.81083 0.00001 -0.00002 0.00000 -0.00002 1.81081 A126 2.01303 0.00000 0.00001 0.00002 0.00003 2.01306 A127 1.78101 -0.00001 -0.00005 -0.00001 -0.00006 1.78095 A128 2.02516 -0.00001 -0.00009 -0.00001 -0.00010 2.02506 A129 1.77655 0.00001 0.00007 0.00001 0.00008 1.77663 A130 2.02225 -0.00000 0.00009 -0.00001 0.00007 2.02232 A131 2.05241 -0.00001 -0.00005 0.00000 -0.00005 2.05236 A132 1.85833 0.00003 -0.00012 -0.00002 -0.00013 1.85820 A133 1.72553 0.00000 0.00005 -0.00002 0.00003 1.72557 A134 1.98429 0.00002 0.00013 0.00000 0.00013 1.98442 A135 2.01668 0.00007 0.00006 0.00001 0.00007 2.01675 A136 1.79185 -0.00013 -0.00008 0.00001 -0.00008 1.79177 A137 2.06651 0.00001 -0.00007 0.00003 -0.00004 2.06647 A138 1.73600 -0.00010 0.00006 -0.00003 0.00003 1.73602 A139 1.74029 -0.00007 -0.00002 0.00001 -0.00001 1.74028 A140 2.07763 0.00001 0.00011 -0.00002 0.00009 2.07772 A141 1.97018 -0.00004 -0.00003 -0.00000 -0.00003 1.97015 A142 1.82576 0.00019 -0.00007 0.00003 -0.00004 1.82571 D1 3.12506 0.00001 -0.00001 0.00000 -0.00001 3.12506 D2 -0.03163 -0.00001 0.00002 0.00000 0.00002 -0.03161 D3 -3.14106 -0.00001 -0.00001 -0.00000 -0.00001 -3.14107 D4 0.01558 0.00001 -0.00004 -0.00000 -0.00004 0.01554 D5 -3.10469 0.00000 0.00003 -0.00005 -0.00002 -3.10471 D6 0.01897 -0.00001 0.00000 0.00001 0.00001 0.01898 D7 3.10511 -0.00001 -0.00003 0.00003 -0.00000 3.10510 D8 0.20423 -0.00001 0.00029 0.00013 0.00042 0.20465 D9 -0.01899 0.00001 -0.00000 -0.00003 -0.00004 -0.01902 D10 -2.91987 0.00001 0.00032 0.00007 0.00039 -2.91947 D11 0.04389 0.00000 -0.00006 0.00002 -0.00004 0.04385 D12 -3.09177 -0.00000 -0.00011 0.00000 -0.00011 -3.09188 D13 3.13628 -0.00001 0.00005 -0.00002 0.00004 3.13631 D14 0.00062 -0.00001 0.00000 -0.00004 -0.00004 0.00059 D15 -0.05796 -0.00001 0.00003 -0.00002 0.00002 -0.05794 D16 3.09153 -0.00001 -0.00006 -0.00001 -0.00007 3.09146 D17 -3.13676 0.00001 -0.00011 0.00003 -0.00008 -3.13684 D18 0.01273 0.00000 -0.00020 0.00004 -0.00016 0.01257 D19 -0.01179 0.00002 -0.00000 0.00002 0.00001 -0.01178 D20 3.06961 0.00000 0.00014 -0.00003 0.00011 3.06971 D21 -0.00068 0.00000 0.00004 -0.00002 0.00002 -0.00066 D22 3.13368 0.00001 0.00010 0.00001 0.00011 3.13378 D23 0.01016 0.00000 -0.00000 0.00004 0.00004 0.01020 D24 2.92163 -0.00000 -0.00031 -0.00007 -0.00038 2.92125 D25 -3.12546 -0.00000 -0.00005 0.00002 -0.00003 -3.12549 D26 -0.21399 -0.00001 -0.00037 -0.00009 -0.00045 -0.21444 D27 0.03259 -0.00000 0.00001 0.00001 0.00002 0.03261 D28 -3.11660 0.00000 0.00010 0.00000 0.00010 -3.11650 D29 -2.97445 0.00003 -0.00028 -0.00003 -0.00031 -2.97476 D30 -0.34273 -0.00001 0.00070 -0.00009 0.00061 -0.34212 D31 0.17514 0.00002 -0.00037 -0.00002 -0.00039 0.17474 D32 2.80686 -0.00001 0.00060 -0.00008 0.00052 2.80738 D33 0.01792 0.00000 -0.00006 0.00000 -0.00005 0.01786 D34 3.13219 -0.00001 -0.00020 -0.00001 -0.00021 3.13198 D35 -3.10959 0.00000 -0.00005 -0.00002 -0.00007 -3.10966 D36 0.00468 -0.00000 -0.00018 -0.00004 -0.00022 0.00446 D37 -0.97802 0.00001 0.00127 0.00020 0.00147 -0.97654 D38 1.02419 0.00001 0.00124 0.00020 0.00144 1.02563 D39 -3.11435 0.00002 0.00127 0.00020 0.00147 -3.11288 D40 2.14950 0.00001 0.00126 0.00022 0.00149 2.15098 D41 -2.13148 0.00001 0.00122 0.00023 0.00145 -2.13003 D42 0.01316 0.00001 0.00126 0.00023 0.00148 0.01465 D43 3.09476 -0.00001 -0.00113 -0.00018 -0.00130 3.09346 D44 -0.08602 -0.00003 0.00043 0.00008 0.00052 -0.08550 D45 -0.02138 -0.00000 -0.00100 -0.00016 -0.00116 -0.02253 D46 3.08103 -0.00002 0.00056 0.00010 0.00066 3.08169 D47 -0.00334 0.00001 -0.00003 -0.00002 -0.00006 -0.00339 D48 -3.13462 0.00001 0.00029 0.00004 0.00032 -3.13429 D49 3.13160 0.00000 -0.00006 0.00001 -0.00005 3.13156 D50 0.00032 0.00000 0.00026 0.00007 0.00033 0.00066 D51 -3.12923 -0.00000 0.00093 0.00017 0.00111 -3.12813 D52 0.05156 0.00002 -0.00063 -0.00008 -0.00071 0.05085 D53 0.01886 0.00000 0.00096 0.00014 0.00110 0.01996 D54 -3.08353 0.00002 -0.00061 -0.00012 -0.00072 -3.08425 D55 3.13214 0.00001 -0.00009 0.00023 0.00013 3.13227 D56 -0.04534 0.00001 -0.00014 0.00015 0.00001 -0.04533 D57 -0.01983 0.00001 -0.00041 0.00016 -0.00025 -0.02008 D58 3.08587 0.00000 -0.00046 0.00009 -0.00037 3.08550 D59 -2.13322 -0.00001 -0.00122 -0.00023 -0.00145 -2.13467 D60 2.12353 -0.00001 -0.00120 -0.00023 -0.00143 2.12210 D61 -0.01558 -0.00001 -0.00129 -0.00024 -0.00153 -0.01711 D62 1.01934 -0.00000 -0.00088 -0.00017 -0.00105 1.01829 D63 -1.00709 -0.00000 -0.00086 -0.00017 -0.00103 -1.00812 D64 3.13698 -0.00001 -0.00095 -0.00017 -0.00112 3.13586 D65 -2.96816 0.00001 -0.00015 0.00013 -0.00002 -2.96819 D66 -0.36894 -0.00002 -0.00053 -0.00018 -0.00071 -0.36965 D67 0.20814 0.00002 -0.00011 0.00020 0.00009 0.20823 D68 2.80736 -0.00001 -0.00048 -0.00011 -0.00059 2.80677 D69 -0.62083 0.00000 -0.00009 -0.00009 -0.00018 -0.62102 D70 -2.68667 -0.00001 -0.00005 -0.00005 -0.00010 -2.68677 D71 1.54100 0.00000 -0.00008 -0.00006 -0.00014 1.54086 D72 1.45136 0.00000 -0.00010 -0.00009 -0.00018 1.45118 D73 -0.61448 -0.00001 -0.00005 -0.00005 -0.00010 -0.61458 D74 -2.66999 0.00000 -0.00009 -0.00006 -0.00014 -2.67014 D75 -2.81232 0.00000 -0.00011 -0.00010 -0.00021 -2.81254 D76 1.40503 -0.00001 -0.00006 -0.00007 -0.00013 1.40490 D77 -0.65049 0.00000 -0.00010 -0.00007 -0.00017 -0.65066 D78 -1.78473 0.00001 -0.00004 0.00002 -0.00003 -1.78476 D79 0.37097 -0.00001 -0.00007 0.00001 -0.00006 0.37091 D80 2.46354 0.00002 -0.00007 0.00001 -0.00006 2.46348 D81 2.43643 -0.00000 -0.00004 -0.00000 -0.00004 2.43639 D82 -1.69104 -0.00002 -0.00006 -0.00001 -0.00007 -1.69112 D83 0.40152 0.00001 -0.00006 -0.00001 -0.00007 0.40145 D84 0.36480 0.00000 -0.00002 -0.00001 -0.00003 0.36477 D85 2.52051 -0.00001 -0.00004 -0.00002 -0.00006 2.52045 D86 -1.67011 0.00001 -0.00005 -0.00001 -0.00006 -1.67017 D87 -0.82489 -0.00001 0.00016 -0.00004 0.00012 -0.82478 D88 1.35977 -0.00002 0.00018 -0.00002 0.00016 1.35993 D89 -2.97545 -0.00000 0.00013 -0.00001 0.00011 -2.97534 D90 0.60564 -0.00000 -0.00004 0.00002 -0.00001 0.60562 D91 -1.49330 0.00001 -0.00003 -0.00001 -0.00004 -1.49333 D92 2.78940 0.00001 -0.00006 0.00002 -0.00004 2.78936 D93 2.60894 0.00001 -0.00003 0.00001 -0.00001 2.60893 D94 0.51000 0.00002 -0.00002 -0.00002 -0.00004 0.50997 D95 -1.49049 0.00002 -0.00005 0.00001 -0.00004 -1.49053 D96 -1.50758 0.00002 -0.00000 0.00002 0.00002 -1.50756 D97 2.67667 0.00003 0.00001 -0.00001 -0.00001 2.67666 D98 0.67618 0.00003 -0.00003 0.00001 -0.00001 0.67617 D99 -2.93416 -0.00001 0.00010 0.00003 0.00013 -2.93403 D100 -0.80467 -0.00001 0.00022 0.00000 0.00022 -0.80445 D101 1.29595 -0.00002 0.00006 0.00005 0.00010 1.29605 D102 1.34804 -0.00001 0.00009 0.00005 0.00014 1.34818 D103 -2.80566 -0.00001 0.00021 0.00002 0.00023 -2.80542 D104 -0.70504 -0.00001 0.00005 0.00007 0.00011 -0.70492 D105 -0.79990 -0.00003 0.00009 0.00002 0.00012 -0.79979 D106 1.32959 -0.00002 0.00021 -0.00000 0.00021 1.32980 D107 -2.85298 -0.00003 0.00005 0.00004 0.00009 -2.85289 D108 2.24865 -0.00005 -0.00020 -0.00006 -0.00026 2.24839 D109 -1.91702 -0.00006 -0.00023 -0.00007 -0.00030 -1.91732 D110 0.10863 -0.00006 -0.00020 -0.00005 -0.00025 0.10838 D111 2.78469 -0.00001 0.00019 0.00008 0.00027 2.78495 D112 0.65184 -0.00001 0.00018 0.00009 0.00027 0.65211 D113 -1.44020 -0.00001 0.00021 0.00010 0.00030 -1.43989 D114 -1.44406 0.00000 0.00016 0.00006 0.00022 -1.44384 D115 2.70628 0.00000 0.00014 0.00008 0.00022 2.70650 D116 0.61424 0.00001 0.00017 0.00009 0.00026 0.61450 D117 0.70710 -0.00002 0.00024 0.00006 0.00030 0.70740 D118 -1.42575 -0.00002 0.00022 0.00008 0.00030 -1.42544 D119 2.76540 -0.00002 0.00025 0.00008 0.00034 2.76574 D120 1.24230 0.00000 0.00037 0.00007 0.00044 1.24275 D121 -0.93219 -0.00000 0.00035 0.00005 0.00040 -0.93180 D122 -2.93764 0.00002 0.00033 0.00006 0.00039 -2.93725 D123 1.94824 -0.00002 0.00010 -0.00009 0.00001 1.94824 D124 -0.14679 -0.00000 0.00012 -0.00009 0.00003 -0.14676 D125 -2.27182 -0.00001 0.00005 -0.00009 -0.00004 -2.27186 D126 -2.22132 -0.00003 0.00006 -0.00004 0.00001 -2.22131 D127 1.96684 -0.00002 0.00008 -0.00004 0.00004 1.96688 D128 -0.15819 -0.00002 0.00001 -0.00004 -0.00004 -0.15823 D129 -0.18245 -0.00001 0.00011 -0.00008 0.00003 -0.18241 D130 -2.27747 0.00000 0.00013 -0.00007 0.00006 -2.27741 D131 1.88068 -0.00000 0.00006 -0.00007 -0.00002 1.88067 D132 1.50899 0.00002 0.00035 -0.00006 0.00030 1.50929 D133 -0.68785 0.00001 0.00039 -0.00008 0.00032 -0.68753 D134 -2.64254 0.00001 0.00035 -0.00006 0.00029 -2.64225 D135 0.95431 0.00002 -0.00004 -0.00009 -0.00013 0.95418 D136 3.06918 0.00001 0.00000 -0.00009 -0.00009 3.06909 D137 -1.07856 0.00004 -0.00003 -0.00009 -0.00013 -1.07869 D138 -1.19129 0.00003 -0.00001 -0.00008 -0.00010 -1.19138 D139 0.92358 0.00002 0.00002 -0.00008 -0.00005 0.92352 D140 3.05902 0.00005 -0.00001 -0.00008 -0.00009 3.05893 D141 3.02398 0.00003 -0.00006 -0.00006 -0.00012 3.02386 D142 -1.14434 0.00002 -0.00002 -0.00006 -0.00008 -1.14442 D143 0.99111 0.00004 -0.00006 -0.00006 -0.00012 0.99099 D144 -2.06723 0.00001 0.00016 0.00008 0.00024 -2.06699 D145 -0.02196 0.00000 0.00017 0.00007 0.00024 -0.02172 D146 2.12504 0.00001 0.00020 0.00006 0.00026 2.12529 D147 -2.70350 0.00003 0.00046 -0.00005 0.00041 -2.70309 D148 1.46523 0.00005 0.00047 -0.00002 0.00045 1.46568 D149 -0.65000 0.00000 0.00041 -0.00007 0.00034 -0.64966 D150 1.45905 0.00003 0.00034 -0.00002 0.00032 1.45938 D151 -0.65541 0.00005 0.00036 0.00001 0.00037 -0.65504 D152 -2.77063 0.00000 0.00030 -0.00004 0.00026 -2.77038 D153 -0.57390 0.00003 0.00044 -0.00007 0.00036 -0.57354 D154 -2.68836 0.00005 0.00045 -0.00004 0.00041 -2.68795 D155 1.47959 -0.00000 0.00039 -0.00009 0.00030 1.47989 D156 -1.38949 0.00000 -0.00011 -0.00009 -0.00020 -1.38969 D157 0.63990 0.00000 -0.00005 -0.00010 -0.00015 0.63974 D158 2.77472 0.00000 -0.00011 -0.00007 -0.00018 2.77454 D159 -2.99882 -0.00002 -0.00053 -0.00003 -0.00056 -2.99937 D160 0.42546 -0.00001 -0.00015 0.00010 -0.00005 0.42541 D161 -0.83746 -0.00002 -0.00050 -0.00005 -0.00055 -0.83801 D162 2.58681 -0.00002 -0.00012 0.00008 -0.00004 2.58677 D163 1.20195 -0.00001 -0.00054 -0.00007 -0.00061 1.20135 D164 -1.65696 -0.00001 -0.00016 0.00006 -0.00010 -1.65706 D165 1.68636 -0.00000 -0.00019 -0.00010 -0.00030 1.68606 D166 -0.37598 -0.00001 -0.00022 -0.00010 -0.00031 -0.37629 D167 -2.54465 -0.00000 -0.00019 -0.00009 -0.00028 -2.54492 D168 3.10695 0.00002 0.00085 -0.00004 0.00082 3.10777 D169 -0.07510 0.00000 0.00246 0.00023 0.00269 -0.07241 D170 -1.07521 0.00001 0.00084 -0.00003 0.00081 -1.07440 D171 2.02592 -0.00001 0.00245 0.00023 0.00268 2.02860 D172 1.02551 0.00002 0.00085 -0.00003 0.00082 1.02633 D173 -2.15655 0.00000 0.00246 0.00024 0.00270 -2.15385 D174 1.73372 0.00001 0.00000 0.00011 0.00012 1.73384 D175 -0.29886 0.00001 0.00003 0.00009 0.00012 -0.29874 D176 -2.50395 -0.00000 0.00004 0.00011 0.00015 -2.50380 D177 2.72856 -0.00004 -0.00048 -0.00005 -0.00053 2.72803 D178 0.67985 -0.00004 -0.00050 -0.00006 -0.00056 0.67930 D179 -1.47881 -0.00009 -0.00045 -0.00006 -0.00050 -1.47932 D180 -2.06795 0.00003 -0.00041 -0.00012 -0.00053 -2.06849 D181 0.00027 0.00001 -0.00044 -0.00010 -0.00054 -0.00027 D182 2.12434 0.00006 -0.00029 -0.00009 -0.00039 2.12395 D183 2.74239 0.00001 0.00009 0.00006 0.00015 2.74254 D184 0.50815 0.00001 0.00022 0.00005 0.00028 0.50842 D185 -1.69942 0.00001 0.00015 0.00006 0.00021 -1.69921 D186 -1.55766 -0.00002 -0.00116 -0.00021 -0.00137 -1.55903 D187 0.66905 -0.00001 -0.00123 -0.00018 -0.00142 0.66763 D188 2.88078 -0.00001 -0.00113 -0.00020 -0.00132 2.87945 D189 1.25578 -0.00001 0.00034 -0.00005 0.00030 1.25608 D190 -0.99317 -0.00006 0.00032 -0.00004 0.00028 -0.99290 D191 -2.84520 0.00007 0.00042 -0.00004 0.00038 -2.84482 D192 -0.64803 0.00000 0.00079 -0.00015 0.00063 -0.64740 D193 -2.92589 0.00006 0.00063 -0.00011 0.00052 -2.92537 D194 1.49443 -0.00009 0.00069 -0.00013 0.00056 1.49499 D195 -3.04254 0.00005 -0.00078 0.00002 -0.00075 -3.04329 D196 -1.17453 0.00005 -0.00079 0.00003 -0.00077 -1.17530 D197 1.03909 0.00005 -0.00080 0.00001 -0.00079 1.03830 D198 1.72213 0.00002 0.00022 0.00012 0.00034 1.72248 D199 -0.56584 -0.00001 0.00030 0.00012 0.00042 -0.56542 D200 -2.75696 -0.00002 0.00021 0.00010 0.00031 -2.75665 D201 2.73392 0.00004 -0.00029 0.00013 -0.00017 2.73376 D202 0.46324 0.00011 -0.00033 0.00014 -0.00019 0.46305 D203 -1.75647 -0.00002 -0.00031 0.00013 -0.00018 -1.75665 D204 -2.66367 0.00005 0.00068 0.00006 0.00074 -2.66293 D205 -0.45663 0.00007 0.00068 0.00006 0.00074 -0.45590 D206 1.71323 0.00005 0.00081 0.00008 0.00089 1.71412 D207 -3.03106 0.00002 0.00012 0.00004 0.00016 -3.03090 D208 -0.82172 -0.00004 0.00000 0.00008 0.00008 -0.82163 D209 1.46257 0.00010 0.00007 0.00007 0.00015 1.46271 Item Value Threshold Converged? Maximum Force 0.000188 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.013302 0.010000 NO RMS Displacement 0.001707 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.105364 -4.288098 -4.036751 2 1 0 -1.786250 -0.672700 1.287009 3 1 0 7.456905 0.498869 3.372957 4 1 0 5.238193 0.829557 2.428149 5 1 0 6.104286 -1.573669 -0.898882 6 1 0 9.154940 -0.219929 1.582163 7 1 0 8.585266 -1.645489 2.425176 8 1 0 -5.730101 1.323906 0.950041 9 1 0 2.849455 0.877549 2.562585 10 1 0 -4.031251 -0.322470 1.365469 11 1 0 3.483967 -1.374860 2.010577 12 1 0 -4.896010 1.893458 -1.666157 13 1 0 1.879668 1.161113 -0.320945 14 1 0 -4.389020 -1.404092 -1.476298 15 1 0 4.120700 -0.723226 -0.698120 16 1 0 -4.294461 3.371573 0.211718 17 1 0 -3.177912 2.154981 0.882347 18 1 0 3.279531 3.306666 1.290443 19 1 0 1.535433 3.015625 1.540364 20 1 0 1.876635 -4.385401 -2.046618 21 1 0 1.834037 -3.283422 -0.702131 22 1 0 10.418663 -2.948840 -0.692110 23 1 0 10.272561 -1.879273 0.645417 24 1 0 -7.256198 0.110256 -0.132585 25 1 0 0.406981 0.695058 1.346064 26 1 0 1.302327 -1.563137 0.747696 27 6 0 -1.731086 -3.820145 -3.128654 28 6 0 -1.633579 -1.361800 0.469953 29 6 0 -0.758832 -2.748888 -0.898766 30 6 0 -2.033475 -2.489775 -1.398448 31 6 0 0.059354 -3.599032 -1.678835 32 6 0 7.198630 0.010155 2.438047 33 6 0 5.970786 0.197970 1.940583 34 6 0 6.449032 -1.146609 0.036771 35 6 0 7.712075 -1.395391 0.450089 36 6 0 8.528541 -2.256991 -0.438461 37 6 0 8.250705 -0.833717 1.755788 38 6 0 -5.442725 0.729631 0.070821 39 6 0 2.330232 0.484608 1.675123 40 6 0 -4.660861 -0.542051 0.496829 41 6 0 3.066003 -0.783559 1.184861 42 6 0 -4.399360 1.462377 -0.792329 43 6 0 2.565059 1.437734 0.492410 44 6 0 -3.805909 -0.848284 -0.737171 45 6 0 4.190530 -0.213796 0.268332 46 6 0 -3.625623 2.543703 -0.038187 47 6 0 2.369028 2.900933 0.843089 48 7 0 -2.582562 -2.991710 -2.506874 49 7 0 -0.474528 -4.140348 -2.794220 50 7 0 -0.536709 -2.040012 0.272997 51 7 0 -2.603330 -1.591126 -0.497242 52 7 0 5.545441 -0.379729 0.735573 53 7 0 1.336351 -3.892791 -1.348535 54 7 0 9.820896 -2.496184 -0.013860 55 8 0 -7.094051 -3.211045 1.890476 56 8 0 -5.894851 -1.434189 3.221726 57 8 0 -1.173938 1.548570 -2.330430 58 8 0 1.267750 5.609906 -1.582529 59 8 0 8.101482 -2.771960 -1.471772 60 8 0 -7.764121 -0.714473 1.525036 61 8 0 -0.725929 1.708468 0.261918 62 8 0 0.094216 5.016540 0.709947 63 8 0 -3.466796 0.452784 -1.252441 64 8 0 3.916485 1.187998 0.113008 65 8 0 -6.553656 0.432324 -0.735164 66 8 0 0.980725 0.262657 2.009780 67 8 0 2.214622 -1.566901 0.372605 68 8 0 -5.452946 -1.699108 0.786136 69 8 0 -2.596827 3.109378 -0.869622 70 8 0 2.108804 3.683213 -0.356592 71 8 0 -0.206180 3.604618 -1.467741 72 15 0 -6.665568 -1.669373 1.831943 73 15 0 -1.153078 2.399978 -0.984259 74 15 0 0.774842 4.532568 -0.505875 75 1 0 -7.849895 -3.391588 1.306166 76 1 0 -6.499217 -1.159811 3.932381 77 1 0 -1.927755 0.918829 -2.287327 78 1 0 0.632564 6.341593 -1.656612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811399 0.0299441 0.0251203 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.4679645865 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165535 A.U. after 7 cycles Convg = 0.5175D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163739 RMS 0.000025700 Step number 114 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 8.68D-03 DXMaxT set to 1.00D+00 Eigenvalues --- -4.33421 0.00050 0.00129 0.00206 0.00233 Eigenvalues --- 0.00254 0.00307 0.00391 0.00395 0.00520 Eigenvalues --- 0.00584 0.00673 0.00808 0.00921 0.01018 Eigenvalues --- 0.01136 0.01224 0.01387 0.01577 0.01630 Eigenvalues --- 0.01817 0.01889 0.01967 0.02085 0.02231 Eigenvalues --- 0.02242 0.02257 0.02317 0.02331 0.02413 Eigenvalues --- 0.02468 0.02589 0.02616 0.02705 0.02706 Eigenvalues --- 0.02842 0.03136 0.03275 0.03390 0.03582 Eigenvalues --- 0.03708 0.03774 0.03943 0.04142 0.04204 Eigenvalues --- 0.04426 0.04562 0.04774 0.04854 0.04992 Eigenvalues --- 0.05008 0.05038 0.05190 0.05308 0.05454 Eigenvalues --- 0.05640 0.05663 0.05705 0.05805 0.05839 Eigenvalues --- 0.05906 0.06043 0.06148 0.06313 0.06381 Eigenvalues --- 0.06602 0.06951 0.07112 0.07141 0.07638 Eigenvalues --- 0.08063 0.08283 0.08528 0.08697 0.08822 Eigenvalues --- 0.10003 0.10413 0.10974 0.11102 0.11488 Eigenvalues --- 0.11987 0.12047 0.12685 0.13367 0.14103 Eigenvalues --- 0.14400 0.14426 0.14738 0.14988 0.15259 Eigenvalues --- 0.15380 0.15572 0.15653 0.15842 0.15882 Eigenvalues --- 0.15924 0.15965 0.15973 0.16000 0.16004 Eigenvalues --- 0.16056 0.16093 0.16155 0.16413 0.16573 Eigenvalues --- 0.16724 0.16918 0.17027 0.17358 0.18023 Eigenvalues --- 0.18687 0.19074 0.19732 0.19897 0.20526 Eigenvalues --- 0.20629 0.21011 0.21313 0.21553 0.21816 Eigenvalues --- 0.22025 0.22052 0.22418 0.23025 0.23341 Eigenvalues --- 0.23520 0.23629 0.24008 0.24554 0.24716 Eigenvalues --- 0.24808 0.24893 0.25039 0.25160 0.25211 Eigenvalues --- 0.25552 0.25630 0.26174 0.26610 0.26804 Eigenvalues --- 0.27553 0.27773 0.28127 0.28927 0.29430 Eigenvalues --- 0.29817 0.31424 0.33821 0.33925 0.34039 Eigenvalues --- 0.34068 0.34095 0.34200 0.34247 0.34259 Eigenvalues --- 0.34302 0.34314 0.34371 0.34436 0.34480 Eigenvalues --- 0.34541 0.34668 0.35443 0.36280 0.37068 Eigenvalues --- 0.37535 0.38587 0.39055 0.39433 0.39958 Eigenvalues --- 0.40469 0.41475 0.41976 0.42859 0.43404 Eigenvalues --- 0.43659 0.44240 0.44580 0.46846 0.47730 Eigenvalues --- 0.48412 0.48560 0.48906 0.49659 0.50082 Eigenvalues --- 0.50691 0.50937 0.51160 0.51762 0.52277 Eigenvalues --- 0.52401 0.53012 0.53195 0.53654 0.53886 Eigenvalues --- 0.55397 0.55627 0.56112 0.56629 0.57422 Eigenvalues --- 0.59378 0.60000 0.60804 0.61165 0.61522 Eigenvalues --- 0.61724 0.64760 0.67458 0.67853 0.72995 Eigenvalues --- 0.76391 0.76803 0.77118 0.77380 0.84952 Eigenvalues --- 0.87932 0.93518 0.93903 0.94963 0.98317 Eigenvalues --- 0.99209 0.99437 1.00039 1.00540 1.00745 Eigenvalues --- 1.38258 5.05921 9.549461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 4.334211 Eigenvector: 1 R1 0.00816 R2 -0.00235 R3 0.00923 R4 0.01666 R5 0.00258 R6 0.00337 R7 -0.00402 R8 -0.01155 R9 0.03044 R10 0.00433 R11 -0.01141 R12 0.00457 R13 0.00221 R14 0.00025 R15 0.00159 R16 -0.00220 R17 -0.00415 R18 0.00403 R19 0.00159 R20 -0.00756 R21 0.01650 R22 0.03746 R23 0.04333 R24 -0.00703 R25 0.02504 R26 0.04189 R27 0.00162 R28 -0.01649 R29 0.00082 R30 -0.01939 R31 -0.01539 R32 0.03117 R33 0.02256 R34 -0.00661 R35 0.03088 R36 0.01285 R37 -0.07732 R38 -0.01591 R39 -0.01573 R40 0.00693 R41 0.01248 R42 0.00259 R43 0.02622 R44 -0.00699 R45 0.03343 R46 -0.01432 R47 -0.02113 R48 0.01553 R49 0.00042 R50 0.01750 R51 -0.03785 R52 0.08522 R53 -0.02138 R54 0.01062 R55 -0.00704 R56 -0.03640 R57 0.03165 R58 0.00532 R59 0.04113 R60 0.02794 R61 -0.01526 R62 0.04179 R63 -0.02550 R64 -0.00693 R65 0.12484 R66 -0.08124 R67 0.02413 R68 0.00721 R69 0.05678 R70 0.02243 R71 0.03921 R72 -0.04641 R73 0.04462 R74 0.03024 R75 0.01971 R76 0.00433 R77 0.00866 R78 -0.12333 R79 0.02951 R80 -0.01732 R81 -0.07904 R82 -0.02304 A1 0.00120 A2 0.00155 A3 -0.00208 A4 0.01720 A5 -0.01267 A6 -0.00353 A7 -0.01227 A8 -0.01810 A9 0.03247 A10 0.01282 A11 0.00916 A12 -0.02203 A13 -0.00403 A14 0.03593 A15 -0.03201 A16 -0.00691 A17 0.00059 A18 0.00639 A19 -0.01172 A20 -0.00542 A21 0.01749 A22 -0.01416 A23 0.01728 A24 -0.00302 A25 0.00752 A26 0.01283 A27 -0.02030 A28 -0.02066 A29 0.00405 A30 0.01690 A31 -0.00590 A32 0.00344 A33 0.00966 A34 0.00286 A35 0.00265 A36 -0.01209 A37 0.01763 A38 -0.00008 A39 -0.00060 A40 0.01973 A41 -0.03616 A42 0.00051 A43 -0.02879 A44 -0.01091 A45 0.04962 A46 0.01543 A47 0.02545 A48 -0.05569 A49 0.00289 A50 -0.01266 A51 -0.01020 A52 0.00408 A53 0.02363 A54 -0.00861 A55 0.00083 A56 0.01417 A57 0.00097 A58 0.02293 A59 -0.01581 A60 -0.02296 A61 0.00533 A62 -0.04286 A63 0.00302 A64 -0.02972 A65 -0.01294 A66 0.08034 A67 -0.00040 A68 0.02119 A69 0.01057 A70 0.04147 A71 -0.00697 A72 -0.06643 A73 0.02414 A74 -0.02104 A75 -0.02755 A76 -0.06642 A77 -0.00062 A78 0.09391 A79 0.02921 A80 0.01867 A81 -0.01861 A82 -0.01849 A83 -0.02689 A84 0.01498 A85 0.01203 A86 -0.07290 A87 -0.08533 A88 0.03678 A89 -0.00910 A90 0.11078 A91 -0.00662 A92 -0.05298 A93 0.07309 A94 0.10397 A95 -0.02629 A96 -0.09294 A97 0.00297 A98 0.00397 A99 0.01362 A100 -0.00191 A101 0.03756 A102 -0.03339 A103 -0.02138 A104 -0.04553 A105 0.06865 A106 0.02498 A107 -0.01148 A108 0.03149 A109 0.01027 A110 0.01803 A111 -0.00487 A112 -0.01514 A113 -0.01112 A114 0.04272 A115 0.02277 A116 -0.00500 A117 0.03233 A118 -0.01110 A119 0.03764 A120 -0.08739 A121 0.06065 A122 0.21676 A123 -0.01919 A124 -0.00731 A125 -0.02053 A126 -0.00486 A127 0.01496 A128 0.00891 A129 -0.01211 A130 0.01108 A131 0.00889 A132 -0.07203 A133 0.04739 A134 0.11148 A135 -0.03946 A136 -0.07973 A137 0.00307 A138 -0.01219 A139 0.04355 A140 0.03481 A141 0.01563 A142 -0.09535 D1 -0.02374 D2 0.03345 D3 0.02775 D4 -0.02927 D5 -0.01726 D6 0.04456 D7 0.03621 D8 0.03251 D9 -0.02445 D10 -0.02816 D11 -0.01179 D12 -0.00448 D13 0.02654 D14 0.03385 D15 0.01773 D16 0.03415 D17 -0.02889 D18 -0.01246 D19 -0.04818 D20 -0.00346 D21 -0.01181 D22 -0.02057 D23 -0.00669 D24 0.00917 D25 0.00051 D26 0.01637 D27 0.00018 D28 -0.01533 D29 -0.07243 D30 0.02541 D31 -0.05592 D32 0.04192 D33 0.00104 D34 0.01715 D35 -0.00515 D36 0.01096 D37 -0.01587 D38 -0.01942 D39 -0.02235 D40 -0.00973 D41 -0.01329 D42 -0.01622 D43 0.01387 D44 0.06819 D45 -0.00102 D46 0.05330 D47 -0.01855 D48 -0.02388 D49 -0.00083 D50 -0.00615 D51 0.01570 D52 -0.03607 D53 -0.00150 D54 -0.05328 D55 -0.02078 D56 -0.01125 D57 -0.01520 D58 -0.00567 D59 0.01110 D60 0.01084 D61 0.01372 D62 0.00525 D63 0.00498 D64 0.00787 D65 -0.03203 D66 0.01649 D67 -0.04099 D68 0.00753 D69 -0.02160 D70 -0.01045 D71 -0.01485 D72 -0.00310 D73 0.00805 D74 0.00365 D75 -0.00698 D76 0.00417 D77 -0.00023 D78 0.00560 D79 -0.06719 D80 0.00631 D81 -0.02593 D82 -0.09872 D83 -0.02522 D84 0.00515 D85 -0.06764 D86 0.00585 D87 0.02719 D88 0.02219 D89 0.02734 D90 0.00514 D91 -0.02651 D92 -0.00517 D93 -0.01063 D94 -0.04228 D95 -0.02093 D96 -0.05451 D97 -0.08616 D98 -0.06482 D99 0.03506 D100 0.08964 D101 0.02665 D102 0.06419 D103 0.11878 D104 0.05578 D105 0.05232 D106 0.10691 D107 0.04391 D108 0.14724 D109 0.16288 D110 0.16199 D111 0.02272 D112 0.08088 D113 0.00169 D114 0.02252 D115 0.08068 D116 0.00148 D117 0.04792 D118 0.10609 D119 0.02689 D120 0.01100 D121 -0.00210 D122 -0.01515 D123 0.03927 D124 0.00506 D125 0.01839 D126 0.06126 D127 0.02705 D128 0.04038 D129 0.04446 D130 0.01026 D131 0.02359 D132 -0.05052 D133 -0.04045 D134 -0.04748 D135 -0.08785 D136 -0.09816 D137 -0.00507 D138 -0.04064 D139 -0.05095 D140 0.04214 D141 -0.06083 D142 -0.07114 D143 0.02195 D144 0.02819 D145 0.02916 D146 0.03175 D147 -0.05875 D148 -0.08372 D149 -0.05825 D150 -0.10199 D151 -0.12695 D152 -0.10149 D153 -0.07477 D154 -0.09973 D155 -0.07427 D156 -0.01852 D157 -0.01787 D158 -0.00792 D159 0.07237 D160 0.06143 D161 0.04089 D162 0.02994 D163 0.06545 D164 0.05451 D165 -0.00349 D166 -0.01821 D167 0.01067 D168 -0.05548 D169 -0.00142 D170 -0.01563 D171 0.03843 D172 -0.05208 D173 0.00199 D174 -0.00086 D175 -0.01083 D176 0.01991 D177 -0.04502 D178 -0.00815 D179 -0.12348 D180 0.06366 D181 0.08307 D182 0.13545 D183 -0.01421 D184 -0.00620 D185 -0.02842 D186 0.03199 D187 0.01521 D188 0.02566 D189 0.01669 D190 -0.07916 D191 0.00743 D192 0.01718 D193 -0.02065 D194 0.07142 D195 -0.13498 D196 -0.15600 D197 -0.14696 D198 -0.00314 D199 -0.04092 D200 -0.00188 D201 -0.11988 D202 -0.13729 D203 -0.09940 D204 -0.11159 D205 -0.08857 D206 -0.03015 D207 0.15717 D208 0.19753 D209 0.17904 Cosine: 0.094 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.57904 -1.85255 -1.09359 2.04829 0.08896 DIIS coeff's: -1.43421 0.45881 0.49589 -0.23786 -0.10057 DIIS coeff's: 0.00925 0.11248 -0.08806 0.01427 -0.02417 DIIS coeff's: 0.05153 -0.06660 0.03318 0.03304 -0.00912 DIIS coeff's: -0.03974 0.00593 0.03120 -0.01160 -0.01010 DIIS coeff's: 0.00629 Cosine: 0.896 > 0.500 Length: 1.674 GDIIS step was calculated using 26 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00154666 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 -0.00000 0.00000 -0.00000 2.05599 R2 2.04033 -0.00000 0.00001 -0.00000 0.00000 2.04033 R3 2.05242 -0.00000 -0.00001 0.00000 -0.00000 2.05242 R4 2.04695 -0.00001 0.00000 0.00000 0.00000 2.04695 R5 2.04988 -0.00000 -0.00000 -0.00000 -0.00000 2.04987 R6 2.09114 -0.00000 -0.00003 -0.00000 -0.00003 2.09111 R7 2.08640 0.00000 0.00001 0.00001 0.00002 2.08642 R8 2.07765 0.00000 0.00000 -0.00001 -0.00000 2.07764 R9 2.08006 -0.00001 -0.00001 0.00001 0.00001 2.08006 R10 2.06937 -0.00000 0.00001 -0.00000 0.00001 2.06938 R11 2.07538 0.00000 0.00001 -0.00001 -0.00000 2.07537 R12 2.06670 -0.00000 0.00001 -0.00001 0.00000 2.06670 R13 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 R14 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 R15 2.06873 -0.00000 -0.00001 -0.00001 -0.00002 2.06872 R16 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R17 2.06917 0.00000 0.00000 0.00000 0.00000 2.06917 R18 2.06470 -0.00000 0.00001 -0.00000 0.00001 2.06471 R19 2.06510 0.00000 0.00002 -0.00000 0.00001 2.06511 R20 1.91030 0.00001 -0.00001 0.00000 -0.00001 1.91029 R21 1.92424 0.00000 -0.00000 0.00000 0.00000 1.92424 R22 1.91063 -0.00001 0.00003 -0.00000 0.00002 1.91065 R23 1.90780 -0.00001 0.00004 -0.00001 0.00002 1.90783 R24 1.85193 0.00000 0.00000 -0.00000 -0.00000 1.85192 R25 1.84833 -0.00001 -0.00000 0.00001 0.00001 1.84834 R26 1.86403 0.00000 -0.00000 0.00001 0.00001 1.86404 R27 2.53387 0.00000 0.00001 -0.00001 0.00000 2.53388 R28 2.53062 0.00001 -0.00001 0.00000 -0.00001 2.53061 R29 2.46527 -0.00001 -0.00001 -0.00000 -0.00001 2.46526 R30 2.62425 -0.00001 0.00001 0.00000 0.00001 2.62427 R31 2.63313 -0.00000 -0.00001 0.00001 -0.00001 2.63312 R32 2.67293 -0.00001 -0.00000 0.00000 -0.00000 2.67293 R33 2.62180 -0.00001 0.00004 -0.00001 0.00003 2.62183 R34 2.52266 -0.00000 -0.00000 -0.00000 -0.00001 2.52265 R35 2.63512 -0.00001 0.00004 -0.00001 0.00003 2.63515 R36 2.55088 -0.00000 0.00002 -0.00000 0.00001 2.55089 R37 2.55366 0.00003 -0.00004 0.00001 -0.00003 2.55363 R38 2.52853 0.00001 0.00000 -0.00001 -0.00000 2.52852 R39 2.85621 0.00001 -0.00001 0.00000 -0.00001 2.85620 R40 2.65014 0.00000 -0.00002 0.00001 -0.00001 2.65013 R41 2.55498 -0.00001 -0.00002 0.00000 -0.00001 2.55496 R42 2.59994 0.00001 0.00007 -0.00002 0.00006 2.60000 R43 2.80196 -0.00001 0.00006 -0.00002 0.00005 2.80200 R44 2.87242 0.00000 0.00001 -0.00000 0.00000 2.87242 R45 2.61007 0.00002 0.00008 0.00001 0.00009 2.61016 R46 2.32621 -0.00000 -0.00003 0.00000 -0.00003 2.32618 R47 2.93362 -0.00002 -0.00006 0.00002 -0.00004 2.93358 R48 2.90954 -0.00001 0.00001 0.00000 0.00002 2.90955 R49 2.65382 0.00000 0.00002 0.00001 0.00003 2.65384 R50 2.92142 0.00002 0.00004 -0.00002 0.00002 2.92145 R51 2.90453 0.00002 -0.00001 0.00000 -0.00001 2.90452 R52 2.66071 -0.00003 -0.00003 0.00001 -0.00002 2.66069 R53 2.89534 -0.00000 0.00002 -0.00001 0.00001 2.89535 R54 2.70560 -0.00001 -0.00004 0.00000 -0.00004 2.70556 R55 2.94532 -0.00001 -0.00008 -0.00000 -0.00008 2.94524 R56 2.67130 0.00000 -0.00001 0.00001 -0.00000 2.67130 R57 2.88866 0.00001 -0.00000 0.00000 0.00000 2.88866 R58 2.73890 0.00001 -0.00002 0.00002 0.00000 2.73890 R59 2.86738 -0.00002 0.00004 -0.00001 0.00003 2.86741 R60 2.69421 -0.00002 -0.00005 0.00001 -0.00004 2.69417 R61 2.70935 -0.00001 0.00001 -0.00000 0.00001 2.70936 R62 2.72099 0.00000 -0.00004 0.00001 -0.00004 2.72096 R63 2.72647 0.00001 -0.00011 0.00002 -0.00009 2.72638 R64 2.71507 0.00000 0.00017 -0.00002 0.00015 2.71521 R65 2.71864 -0.00003 -0.00004 0.00001 -0.00003 2.71861 R66 2.75078 0.00002 -0.00012 0.00001 -0.00011 2.75067 R67 3.02579 -0.00001 0.00000 -0.00000 0.00000 3.02579 R68 1.83733 -0.00000 -0.00000 0.00000 -0.00000 1.83733 R69 3.03583 -0.00003 0.00002 -0.00001 0.00002 3.03585 R70 1.83758 -0.00001 0.00001 -0.00001 0.00000 1.83758 R71 3.01025 -0.00000 0.00008 -0.00000 0.00008 3.01033 R72 1.85797 0.00002 -0.00004 0.00000 -0.00003 1.85794 R73 3.02521 -0.00001 -0.00000 0.00000 -0.00000 3.02521 R74 1.83636 -0.00001 -0.00000 0.00000 0.00000 1.83636 R75 2.81109 -0.00001 -0.00000 0.00001 0.00000 2.81109 R76 2.81157 0.00000 -0.00004 0.00002 -0.00002 2.81155 R77 2.78740 -0.00000 0.00001 -0.00001 0.00000 2.78740 R78 3.02654 0.00005 -0.00006 0.00001 -0.00005 3.02649 R79 3.04756 0.00001 0.00004 -0.00002 0.00002 3.04758 R80 3.00172 0.00001 -0.00016 0.00002 -0.00014 3.00158 R81 3.03625 0.00007 0.00002 -0.00001 0.00002 3.03626 R82 3.13300 0.00004 0.00024 -0.00002 0.00023 3.13323 A1 2.02009 -0.00000 -0.00000 -0.00000 -0.00001 2.02008 A2 2.01351 -0.00000 -0.00000 0.00001 0.00000 2.01352 A3 2.24949 0.00000 0.00001 -0.00000 0.00000 2.24950 A4 2.17116 -0.00000 0.00000 -0.00001 -0.00000 2.17115 A5 2.13378 0.00001 -0.00001 -0.00000 -0.00001 2.13376 A6 1.97811 -0.00000 0.00001 0.00001 0.00002 1.97812 A7 2.02990 0.00001 0.00002 -0.00001 0.00001 2.02991 A8 1.93298 0.00000 -0.00001 0.00001 0.00000 1.93298 A9 2.31892 -0.00001 -0.00000 -0.00000 -0.00001 2.31892 A10 2.21944 -0.00000 -0.00000 0.00001 0.00001 2.21945 A11 1.83580 -0.00001 0.00001 -0.00000 0.00000 1.83580 A12 2.22793 0.00001 -0.00000 -0.00001 -0.00001 2.22791 A13 2.05776 -0.00000 -0.00001 0.00000 -0.00001 2.05775 A14 2.14418 -0.00002 0.00002 -0.00001 0.00002 2.14420 A15 2.08121 0.00002 -0.00001 0.00001 -0.00001 2.08121 A16 2.06586 0.00000 -0.00001 0.00000 -0.00001 2.06585 A17 2.06492 -0.00000 0.00002 0.00000 0.00002 2.06494 A18 2.15232 -0.00000 -0.00000 -0.00000 -0.00001 2.15231 A19 2.13545 0.00000 -0.00002 -0.00001 -0.00003 2.13542 A20 2.00626 0.00000 0.00000 0.00002 0.00002 2.00627 A21 2.14118 -0.00001 0.00001 -0.00000 0.00001 2.14119 A22 2.08075 0.00001 0.00007 -0.00002 0.00005 2.08079 A23 2.03624 -0.00001 -0.00004 0.00001 -0.00003 2.03621 A24 2.16618 0.00000 -0.00003 0.00001 -0.00001 2.16617 A25 2.02432 -0.00001 -0.00002 0.00000 -0.00002 2.02430 A26 2.12426 -0.00000 0.00001 -0.00001 -0.00000 2.12426 A27 2.13456 0.00001 0.00000 0.00001 0.00002 2.13457 A28 2.01711 0.00001 -0.00002 0.00002 -0.00000 2.01711 A29 2.15928 -0.00000 0.00000 -0.00001 -0.00001 2.15927 A30 2.10624 -0.00001 0.00002 -0.00001 0.00001 2.10624 A31 1.82899 0.00000 -0.00001 0.00000 -0.00001 1.82898 A32 1.90703 -0.00000 -0.00004 -0.00001 -0.00005 1.90698 A33 1.93879 -0.00000 0.00002 -0.00001 0.00001 1.93880 A34 1.92597 -0.00000 0.00007 -0.00001 0.00006 1.92603 A35 1.93531 -0.00000 -0.00003 0.00002 -0.00001 1.93530 A36 1.92560 0.00000 -0.00001 0.00001 -0.00001 1.92559 A37 1.93368 -0.00000 0.00008 -0.00001 0.00006 1.93375 A38 1.94787 -0.00001 0.00001 0.00000 0.00002 1.94789 A39 1.94617 0.00000 0.00001 -0.00001 -0.00000 1.94617 A40 1.77460 0.00002 -0.00004 0.00001 -0.00003 1.77457 A41 1.96329 -0.00001 -0.00003 -0.00000 -0.00003 1.96326 A42 1.89134 -0.00000 -0.00004 0.00001 -0.00003 1.89131 A43 1.90077 -0.00000 -0.00003 0.00001 -0.00001 1.90076 A44 1.90388 0.00001 0.00003 -0.00002 0.00001 1.90389 A45 1.89311 -0.00002 -0.00000 -0.00001 -0.00001 1.89310 A46 1.76395 -0.00001 0.00000 -0.00001 -0.00000 1.76394 A47 1.98475 0.00001 -0.00001 0.00001 -0.00000 1.98475 A48 2.01206 0.00001 0.00000 0.00002 0.00002 2.01208 A49 1.92090 0.00001 0.00001 -0.00001 0.00000 1.92090 A50 1.93705 0.00001 -0.00006 0.00001 -0.00005 1.93700 A51 1.89636 0.00000 -0.00001 -0.00000 -0.00001 1.89635 A52 1.79646 -0.00001 -0.00009 -0.00001 -0.00010 1.79636 A53 2.02509 -0.00001 0.00008 0.00001 0.00009 2.02517 A54 1.88591 0.00001 0.00006 0.00001 0.00006 1.88598 A55 1.96531 -0.00001 -0.00002 0.00002 -0.00000 1.96531 A56 1.94374 -0.00000 0.00002 -0.00000 0.00001 1.94376 A57 1.94215 0.00000 0.00000 -0.00001 -0.00001 1.94214 A58 1.80287 -0.00001 0.00003 0.00000 0.00003 1.80290 A59 1.92853 0.00002 -0.00003 0.00002 -0.00001 1.92852 A60 1.87468 -0.00001 0.00001 -0.00003 -0.00002 1.87466 A61 1.90475 -0.00000 -0.00001 0.00001 -0.00000 1.90475 A62 1.92327 -0.00000 -0.00004 0.00002 -0.00002 1.92325 A63 1.88927 -0.00000 0.00002 -0.00001 0.00000 1.88927 A64 1.98569 0.00001 0.00003 0.00000 0.00004 1.98572 A65 1.85718 -0.00001 0.00000 0.00001 0.00001 1.85719 A66 1.90042 0.00001 -0.00001 -0.00003 -0.00004 1.90038 A67 1.89454 -0.00001 0.00000 0.00001 0.00002 1.89456 A68 1.91048 -0.00000 0.00007 -0.00000 0.00007 1.91055 A69 1.92849 0.00000 0.00003 -0.00002 0.00001 1.92850 A70 1.98276 0.00001 -0.00007 0.00001 -0.00006 1.98269 A71 1.81416 0.00000 0.00006 -0.00002 0.00004 1.81420 A72 1.93144 -0.00001 -0.00009 0.00002 -0.00007 1.93137 A73 1.92677 -0.00000 0.00000 -0.00001 -0.00001 1.92676 A74 1.87245 0.00001 -0.00002 0.00002 0.00000 1.87246 A75 1.92096 -0.00000 0.00006 -0.00001 0.00005 1.92101 A76 2.02286 -0.00001 -0.00002 0.00003 0.00000 2.02286 A77 1.81217 0.00001 -0.00004 0.00000 -0.00004 1.81213 A78 1.90764 -0.00001 0.00003 -0.00003 -0.00000 1.90764 A79 1.87864 -0.00001 0.00002 0.00001 0.00003 1.87867 A80 1.86741 -0.00001 0.00003 -0.00002 0.00001 1.86742 A81 1.92455 0.00001 -0.00008 -0.00001 -0.00009 1.92446 A82 2.03206 0.00002 -0.00003 0.00001 -0.00002 2.03204 A83 1.85732 0.00001 -0.00002 -0.00001 -0.00004 1.85729 A84 1.90323 -0.00001 0.00007 0.00002 0.00010 1.90332 A85 1.90373 -0.00000 -0.00002 0.00001 -0.00001 1.90371 A86 1.91642 -0.00003 0.00005 -0.00004 0.00001 1.91643 A87 1.84612 0.00000 0.00004 0.00001 0.00005 1.84617 A88 1.95045 0.00002 -0.00001 0.00002 0.00001 1.95045 A89 1.91034 0.00000 0.00004 0.00000 0.00004 1.91038 A90 1.93370 0.00000 -0.00009 0.00000 -0.00009 1.93361 A91 1.91288 0.00000 -0.00002 0.00001 -0.00002 1.91287 A92 1.92310 -0.00003 -0.00016 0.00004 -0.00011 1.92299 A93 1.86174 -0.00004 -0.00003 -0.00002 -0.00006 1.86168 A94 1.92540 -0.00000 0.00006 -0.00002 0.00004 1.92544 A95 1.91038 0.00001 0.00003 -0.00002 0.00001 1.91039 A96 1.92928 0.00006 0.00012 0.00001 0.00012 1.92940 A97 1.93493 -0.00000 -0.00000 -0.00000 -0.00001 1.93493 A98 2.07326 -0.00000 -0.00000 0.00001 0.00000 2.07326 A99 1.83229 0.00000 0.00000 -0.00001 -0.00001 1.83228 A100 1.84540 0.00001 -0.00001 -0.00001 -0.00002 1.84539 A101 2.23537 -0.00002 -0.00010 0.00001 -0.00010 2.23527 A102 2.17551 0.00001 -0.00005 -0.00002 -0.00008 2.17543 A103 2.05651 0.00001 -0.00002 -0.00001 -0.00002 2.05649 A104 2.11264 0.00002 0.00005 -0.00000 0.00004 2.11268 A105 2.11341 -0.00003 0.00002 0.00001 0.00003 2.11345 A106 2.05870 -0.00001 0.00011 -0.00003 0.00009 2.05879 A107 2.02885 0.00000 0.00004 -0.00002 0.00002 2.02887 A108 2.07938 -0.00002 0.00005 -0.00001 0.00005 2.07943 A109 2.03436 -0.00000 -0.00011 -0.00001 -0.00012 2.03424 A110 2.00922 -0.00001 -0.00012 -0.00001 -0.00013 2.00909 A111 2.11010 -0.00000 -0.00014 -0.00000 -0.00014 2.10996 A112 1.94428 0.00001 0.00001 0.00001 0.00001 1.94429 A113 1.95559 0.00001 -0.00007 -0.00001 -0.00008 1.95551 A114 1.89160 -0.00002 0.00002 -0.00000 0.00001 1.89161 A115 1.93556 -0.00001 -0.00001 0.00003 0.00002 1.93558 A116 1.94365 -0.00001 -0.00006 -0.00002 -0.00008 1.94357 A117 1.89962 -0.00000 0.00004 0.00002 0.00007 1.89969 A118 1.85853 -0.00000 -0.00000 0.00000 -0.00000 1.85853 A119 1.90843 -0.00002 0.00007 -0.00002 0.00004 1.90847 A120 1.91391 0.00006 -0.00001 0.00001 0.00001 1.91391 A121 2.13627 -0.00002 0.00014 -0.00000 0.00014 2.13641 A122 2.10403 0.00016 0.00003 -0.00002 0.00001 2.10404 A123 2.11174 0.00016 0.00012 -0.00001 0.00011 2.11185 A124 2.20656 0.00014 0.00005 0.00003 0.00008 2.20664 A125 1.81081 0.00001 -0.00001 -0.00001 -0.00003 1.81078 A126 2.01306 0.00000 0.00003 0.00000 0.00004 2.01310 A127 1.78095 -0.00001 -0.00005 -0.00000 -0.00005 1.78090 A128 2.02506 -0.00000 -0.00007 -0.00001 -0.00008 2.02498 A129 1.77663 0.00001 0.00004 0.00003 0.00007 1.77670 A130 2.02232 -0.00001 0.00005 -0.00001 0.00005 2.02237 A131 2.05236 -0.00001 -0.00005 0.00000 -0.00004 2.05232 A132 1.85820 0.00003 -0.00012 -0.00000 -0.00012 1.85807 A133 1.72557 0.00001 0.00001 0.00002 0.00003 1.72560 A134 1.98442 0.00001 0.00011 0.00000 0.00011 1.98453 A135 2.01675 0.00005 0.00010 -0.00002 0.00008 2.01682 A136 1.79177 -0.00010 -0.00008 0.00000 -0.00008 1.79170 A137 2.06647 0.00001 0.00007 -0.00003 0.00005 2.06652 A138 1.73602 -0.00008 -0.00006 0.00000 -0.00006 1.73596 A139 1.74028 -0.00006 -0.00006 -0.00001 -0.00006 1.74022 A140 2.07772 0.00001 0.00002 0.00003 0.00004 2.07776 A141 1.97015 -0.00003 -0.00005 -0.00002 -0.00007 1.97008 A142 1.82571 0.00016 0.00007 0.00002 0.00009 1.82581 D1 3.12506 0.00001 0.00001 -0.00001 0.00000 3.12506 D2 -0.03161 -0.00001 0.00002 0.00000 0.00003 -0.03158 D3 -3.14107 -0.00001 0.00000 -0.00001 -0.00001 -3.14108 D4 0.01554 0.00001 -0.00001 -0.00002 -0.00003 0.01551 D5 -3.10471 0.00000 -0.00001 -0.00002 -0.00003 -3.10475 D6 0.01898 -0.00001 0.00004 0.00002 0.00006 0.01904 D7 3.10510 -0.00001 -0.00002 0.00003 0.00001 3.10511 D8 0.20465 -0.00001 0.00074 0.00014 0.00088 0.20553 D9 -0.01902 0.00001 -0.00007 -0.00001 -0.00008 -0.01911 D10 -2.91947 0.00001 0.00069 0.00009 0.00079 -2.91869 D11 0.04385 0.00001 -0.00004 -0.00000 -0.00005 0.04380 D12 -3.09188 0.00000 -0.00016 0.00004 -0.00011 -3.09199 D13 3.13631 -0.00001 0.00006 -0.00003 0.00003 3.13634 D14 0.00059 -0.00001 -0.00005 0.00002 -0.00004 0.00055 D15 -0.05794 -0.00001 0.00005 -0.00001 0.00004 -0.05790 D16 3.09146 -0.00001 0.00001 0.00001 0.00002 3.09149 D17 -3.13684 0.00001 -0.00008 0.00002 -0.00006 -3.13689 D18 0.01257 0.00000 -0.00012 0.00004 -0.00007 0.01249 D19 -0.01178 0.00001 0.00001 -0.00002 -0.00001 -0.01179 D20 3.06971 0.00000 0.00014 -0.00006 0.00008 3.06980 D21 -0.00066 0.00000 0.00001 0.00001 0.00001 -0.00065 D22 3.13378 0.00001 0.00014 -0.00005 0.00010 3.13388 D23 0.01020 0.00000 0.00007 -0.00000 0.00007 0.01027 D24 2.92125 -0.00001 -0.00067 -0.00010 -0.00077 2.92048 D25 -3.12549 -0.00000 -0.00004 0.00004 0.00000 -3.12549 D26 -0.21444 -0.00001 -0.00078 -0.00005 -0.00083 -0.21528 D27 0.03261 0.00000 -0.00003 0.00002 -0.00001 0.03260 D28 -3.11650 0.00001 0.00001 -0.00000 0.00001 -3.11650 D29 -2.97476 0.00003 -0.00020 0.00004 -0.00016 -2.97492 D30 -0.34212 -0.00001 0.00025 -0.00008 0.00017 -0.34195 D31 0.17474 0.00002 -0.00024 0.00007 -0.00017 0.17457 D32 2.80738 -0.00002 0.00021 -0.00006 0.00015 2.80753 D33 0.01786 -0.00000 -0.00002 -0.00002 -0.00004 0.01782 D34 3.13198 -0.00001 -0.00020 -0.00001 -0.00021 3.13177 D35 -3.10966 0.00000 -0.00005 -0.00005 -0.00010 -3.10976 D36 0.00446 -0.00001 -0.00023 -0.00004 -0.00027 0.00419 D37 -0.97654 0.00001 0.00128 0.00013 0.00141 -0.97513 D38 1.02563 0.00001 0.00128 0.00013 0.00141 1.02704 D39 -3.11288 0.00001 0.00129 0.00014 0.00143 -3.11145 D40 2.15098 0.00001 0.00131 0.00016 0.00147 2.15246 D41 -2.13003 0.00001 0.00131 0.00015 0.00147 -2.12856 D42 0.01465 0.00001 0.00132 0.00017 0.00149 0.01614 D43 3.09346 -0.00001 -0.00114 -0.00011 -0.00125 3.09221 D44 -0.08550 -0.00003 0.00037 0.00004 0.00041 -0.08509 D45 -0.02253 -0.00000 -0.00097 -0.00012 -0.00109 -0.02362 D46 3.08169 -0.00002 0.00054 0.00003 0.00057 3.08226 D47 -0.00339 0.00001 -0.00003 -0.00003 -0.00007 -0.00346 D48 -3.13429 0.00001 0.00028 -0.00001 0.00026 -3.13403 D49 3.13156 0.00000 0.00001 0.00001 0.00002 3.13157 D50 0.00066 0.00000 0.00032 0.00003 0.00035 0.00100 D51 -3.12813 -0.00000 0.00096 0.00017 0.00113 -3.12700 D52 0.05085 0.00002 -0.00054 0.00002 -0.00053 0.05032 D53 0.01996 0.00000 0.00092 0.00013 0.00105 0.02100 D54 -3.08425 0.00002 -0.00059 -0.00002 -0.00061 -3.08486 D55 3.13227 0.00001 0.00054 0.00014 0.00069 3.13296 D56 -0.04533 0.00001 0.00041 0.00018 0.00059 -0.04474 D57 -0.02008 0.00001 0.00023 0.00012 0.00036 -0.01972 D58 3.08550 0.00001 0.00009 0.00016 0.00026 3.08576 D59 -2.13467 -0.00001 -0.00131 -0.00016 -0.00146 -2.13614 D60 2.12210 -0.00001 -0.00129 -0.00017 -0.00145 2.12065 D61 -0.01711 -0.00001 -0.00135 -0.00016 -0.00152 -0.01863 D62 1.01829 -0.00000 -0.00098 -0.00014 -0.00112 1.01718 D63 -1.00812 -0.00000 -0.00096 -0.00015 -0.00111 -1.00923 D64 3.13586 -0.00001 -0.00103 -0.00015 -0.00117 3.13469 D65 -2.96819 0.00001 0.00010 0.00008 0.00018 -2.96801 D66 -0.36965 -0.00001 -0.00064 0.00003 -0.00061 -0.37025 D67 0.20823 0.00002 0.00023 0.00004 0.00028 0.20851 D68 2.80677 -0.00001 -0.00050 -0.00001 -0.00051 2.80626 D69 -0.62102 0.00000 -0.00035 0.00002 -0.00033 -0.62134 D70 -2.68677 -0.00000 -0.00024 0.00003 -0.00022 -2.68699 D71 1.54086 0.00000 -0.00029 0.00002 -0.00028 1.54058 D72 1.45118 0.00000 -0.00032 0.00003 -0.00030 1.45088 D73 -0.61458 -0.00000 -0.00021 0.00003 -0.00018 -0.61476 D74 -2.67014 0.00000 -0.00026 0.00002 -0.00024 -2.67038 D75 -2.81254 0.00001 -0.00040 0.00005 -0.00036 -2.81289 D76 1.40490 -0.00000 -0.00029 0.00005 -0.00024 1.40465 D77 -0.65066 0.00000 -0.00034 0.00004 -0.00030 -0.65096 D78 -1.78476 0.00000 0.00011 -0.00011 0.00000 -1.78476 D79 0.37091 0.00000 0.00008 -0.00008 0.00000 0.37092 D80 2.46348 0.00001 0.00009 -0.00010 -0.00001 2.46346 D81 2.43639 -0.00000 0.00004 -0.00010 -0.00007 2.43633 D82 -1.69112 -0.00000 0.00001 -0.00007 -0.00006 -1.69118 D83 0.40145 0.00001 0.00002 -0.00010 -0.00008 0.40137 D84 0.36477 0.00000 0.00010 -0.00011 -0.00001 0.36476 D85 2.52045 0.00000 0.00008 -0.00008 -0.00000 2.52044 D86 -1.67017 0.00001 0.00009 -0.00011 -0.00002 -1.67019 D87 -0.82478 -0.00001 0.00003 -0.00005 -0.00002 -0.82480 D88 1.35993 -0.00002 0.00012 -0.00008 0.00004 1.35998 D89 -2.97534 -0.00000 0.00004 -0.00006 -0.00002 -2.97536 D90 0.60562 -0.00000 0.00007 0.00009 0.00016 0.60579 D91 -1.49333 0.00001 0.00005 0.00008 0.00013 -1.49320 D92 2.78936 0.00001 0.00003 0.00011 0.00014 2.78950 D93 2.60893 0.00000 0.00010 0.00007 0.00016 2.60909 D94 0.50997 0.00002 0.00007 0.00006 0.00013 0.51010 D95 -1.49053 0.00002 0.00006 0.00008 0.00014 -1.49039 D96 -1.50756 0.00002 0.00010 0.00008 0.00018 -1.50738 D97 2.67666 0.00003 0.00007 0.00008 0.00015 2.67682 D98 0.67617 0.00003 0.00006 0.00010 0.00016 0.67633 D99 -2.93403 -0.00001 0.00015 -0.00004 0.00010 -2.93393 D100 -0.80445 -0.00001 0.00019 -0.00003 0.00016 -0.80429 D101 1.29605 -0.00002 0.00008 -0.00002 0.00006 1.29611 D102 1.34818 -0.00001 0.00016 -0.00005 0.00012 1.34830 D103 -2.80542 -0.00001 0.00021 -0.00003 0.00017 -2.80525 D104 -0.70492 -0.00001 0.00010 -0.00002 0.00008 -0.70485 D105 -0.79979 -0.00002 0.00017 -0.00006 0.00011 -0.79967 D106 1.32980 -0.00002 0.00021 -0.00005 0.00017 1.32996 D107 -2.85289 -0.00003 0.00010 -0.00003 0.00007 -2.85282 D108 2.24839 -0.00005 -0.00002 -0.00001 -0.00003 2.24837 D109 -1.91732 -0.00006 -0.00006 0.00000 -0.00005 -1.91738 D110 0.10838 -0.00006 -0.00005 0.00001 -0.00004 0.10834 D111 2.78495 -0.00001 0.00038 0.00008 0.00046 2.78541 D112 0.65211 -0.00002 0.00042 0.00004 0.00046 0.65256 D113 -1.43989 -0.00000 0.00042 0.00006 0.00049 -1.43941 D114 -1.44384 -0.00000 0.00032 0.00006 0.00038 -1.44345 D115 2.70650 -0.00001 0.00036 0.00003 0.00038 2.70689 D116 0.61450 0.00000 0.00036 0.00005 0.00041 0.61492 D117 0.70740 -0.00002 0.00039 0.00007 0.00046 0.70786 D118 -1.42544 -0.00003 0.00042 0.00004 0.00046 -1.42498 D119 2.76574 -0.00002 0.00043 0.00006 0.00049 2.76623 D120 1.24275 0.00000 0.00052 0.00003 0.00055 1.24330 D121 -0.93180 0.00000 0.00045 0.00004 0.00049 -0.93130 D122 -2.93725 0.00002 0.00048 0.00004 0.00052 -2.93673 D123 1.94824 -0.00001 -0.00012 -0.00008 -0.00020 1.94804 D124 -0.14676 -0.00000 -0.00016 -0.00007 -0.00022 -0.14698 D125 -2.27186 -0.00001 -0.00022 -0.00009 -0.00031 -2.27217 D126 -2.22131 -0.00003 -0.00012 -0.00006 -0.00018 -2.22149 D127 1.96688 -0.00002 -0.00016 -0.00005 -0.00020 1.96667 D128 -0.15823 -0.00002 -0.00022 -0.00007 -0.00029 -0.15852 D129 -0.18241 -0.00001 -0.00014 -0.00005 -0.00019 -0.18260 D130 -2.27741 0.00000 -0.00018 -0.00003 -0.00021 -2.27763 D131 1.88067 -0.00000 -0.00024 -0.00006 -0.00030 1.88037 D132 1.50929 0.00002 0.00005 -0.00010 -0.00005 1.50924 D133 -0.68753 0.00001 0.00010 -0.00013 -0.00003 -0.68756 D134 -2.64225 0.00001 0.00008 -0.00013 -0.00005 -2.64230 D135 0.95418 0.00003 -0.00012 -0.00003 -0.00015 0.95403 D136 3.06909 0.00002 -0.00012 -0.00004 -0.00016 3.06893 D137 -1.07869 0.00004 -0.00015 -0.00002 -0.00017 -1.07886 D138 -1.19138 0.00003 -0.00011 -0.00005 -0.00017 -1.19155 D139 0.92352 0.00002 -0.00011 -0.00006 -0.00017 0.92335 D140 3.05893 0.00004 -0.00014 -0.00005 -0.00019 3.05874 D141 3.02386 0.00003 -0.00013 -0.00005 -0.00018 3.02368 D142 -1.14442 0.00002 -0.00013 -0.00006 -0.00019 -1.14460 D143 0.99099 0.00004 -0.00016 -0.00004 -0.00020 0.99079 D144 -2.06699 0.00001 0.00022 0.00013 0.00035 -2.06664 D145 -0.02172 -0.00000 0.00023 0.00014 0.00036 -0.02136 D146 2.12529 0.00001 0.00026 0.00013 0.00039 2.12569 D147 -2.70309 0.00004 -0.00008 -0.00008 -0.00015 -2.70325 D148 1.46568 0.00005 0.00001 -0.00010 -0.00009 1.46559 D149 -0.64966 0.00000 -0.00014 -0.00007 -0.00022 -0.64988 D150 1.45938 0.00004 -0.00009 -0.00010 -0.00018 1.45919 D151 -0.65504 0.00005 0.00000 -0.00012 -0.00012 -0.65516 D152 -2.77038 0.00001 -0.00015 -0.00009 -0.00025 -2.77062 D153 -0.57354 0.00003 -0.00005 -0.00009 -0.00014 -0.57368 D154 -2.68795 0.00005 0.00004 -0.00012 -0.00008 -2.68803 D155 1.47989 0.00000 -0.00012 -0.00009 -0.00021 1.47969 D156 -1.38969 0.00000 -0.00030 -0.00002 -0.00031 -1.39000 D157 0.63974 -0.00000 -0.00025 -0.00002 -0.00026 0.63948 D158 2.77454 0.00001 -0.00034 -0.00001 -0.00036 2.77418 D159 -2.99937 -0.00002 -0.00061 -0.00005 -0.00066 -3.00003 D160 0.42541 -0.00001 0.00028 0.00007 0.00035 0.42576 D161 -0.83801 -0.00002 -0.00064 -0.00003 -0.00067 -0.83867 D162 2.58677 -0.00001 0.00025 0.00009 0.00035 2.58712 D163 1.20135 -0.00001 -0.00069 -0.00003 -0.00072 1.20063 D164 -1.65706 -0.00001 0.00020 0.00009 0.00029 -1.65677 D165 1.68606 0.00000 -0.00036 -0.00013 -0.00049 1.68556 D166 -0.37629 -0.00000 -0.00037 -0.00012 -0.00048 -0.37678 D167 -2.54492 0.00001 -0.00033 -0.00013 -0.00046 -2.54538 D168 3.10777 0.00002 0.00043 -0.00005 0.00038 3.10814 D169 -0.07241 -0.00000 0.00198 0.00010 0.00208 -0.07033 D170 -1.07440 0.00001 0.00046 -0.00005 0.00041 -1.07399 D171 2.02860 -0.00002 0.00201 0.00010 0.00212 2.03072 D172 1.02633 0.00002 0.00047 -0.00004 0.00043 1.02676 D173 -2.15385 -0.00000 0.00202 0.00011 0.00213 -2.15172 D174 1.73384 0.00001 0.00026 0.00005 0.00031 1.73415 D175 -0.29874 0.00001 0.00029 0.00005 0.00035 -0.29839 D176 -2.50380 -0.00001 0.00029 0.00004 0.00033 -2.50347 D177 2.72803 -0.00002 -0.00050 -0.00005 -0.00055 2.72748 D178 0.67930 -0.00002 -0.00052 -0.00006 -0.00058 0.67871 D179 -1.47932 -0.00005 -0.00047 -0.00008 -0.00056 -1.47987 D180 -2.06849 0.00003 -0.00085 -0.00006 -0.00091 -2.06940 D181 -0.00027 0.00001 -0.00088 -0.00008 -0.00095 -0.00123 D182 2.12395 0.00005 -0.00071 -0.00010 -0.00081 2.12314 D183 2.74254 0.00001 0.00015 0.00005 0.00020 2.74273 D184 0.50842 0.00000 0.00023 0.00006 0.00029 0.50872 D185 -1.69921 0.00002 0.00018 0.00007 0.00025 -1.69897 D186 -1.55903 -0.00001 -0.00110 -0.00013 -0.00123 -1.56027 D187 0.66763 -0.00001 -0.00111 -0.00014 -0.00126 0.66638 D188 2.87945 -0.00001 -0.00106 -0.00014 -0.00119 2.87826 D189 1.25608 -0.00001 0.00021 0.00008 0.00029 1.25637 D190 -0.99290 -0.00004 0.00021 0.00007 0.00028 -0.99262 D191 -2.84482 0.00006 0.00032 0.00007 0.00039 -2.84444 D192 -0.64740 -0.00000 -0.00016 -0.00009 -0.00025 -0.64765 D193 -2.92537 0.00005 -0.00018 -0.00011 -0.00029 -2.92566 D194 1.49499 -0.00008 -0.00023 -0.00013 -0.00036 1.49463 D195 -3.04329 0.00005 -0.00036 -0.00000 -0.00037 -3.04366 D196 -1.17530 0.00006 -0.00038 -0.00001 -0.00039 -1.17569 D197 1.03830 0.00006 -0.00040 -0.00000 -0.00040 1.03789 D198 1.72248 0.00002 0.00041 0.00005 0.00046 1.72293 D199 -0.56542 -0.00000 0.00049 0.00004 0.00053 -0.56489 D200 -2.75665 -0.00000 0.00036 0.00007 0.00043 -2.75622 D201 2.73376 0.00005 0.00050 0.00021 0.00071 2.73446 D202 0.46305 0.00011 0.00044 0.00022 0.00067 0.46372 D203 -1.75665 0.00000 0.00044 0.00021 0.00065 -1.75600 D204 -2.66293 0.00006 0.00052 0.00007 0.00059 -2.66234 D205 -0.45590 0.00008 0.00053 0.00008 0.00060 -0.45529 D206 1.71412 0.00005 0.00066 0.00007 0.00073 1.71486 D207 -3.03090 0.00002 0.00017 0.00006 0.00023 -3.03067 D208 -0.82163 -0.00003 0.00020 0.00002 0.00021 -0.82142 D209 1.46271 0.00008 0.00024 0.00006 0.00030 1.46301 Item Value Threshold Converged? Maximum Force 0.000164 0.002500 YES RMS Force 0.000026 0.001667 YES Maximum Displacement 0.011823 0.010000 NO RMS Displacement 0.001547 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106471 -4.290333 -4.034690 2 1 0 -1.786924 -0.672332 1.287274 3 1 0 7.456674 0.497471 3.373693 4 1 0 5.237753 0.827585 2.429274 5 1 0 6.105033 -1.572516 -0.899670 6 1 0 9.155169 -0.221143 1.583975 7 1 0 8.584446 -1.647435 2.425015 8 1 0 -5.730587 1.325483 0.947918 9 1 0 2.849737 0.877060 2.562978 10 1 0 -4.031975 -0.320896 1.365054 11 1 0 3.483422 -1.375701 2.011301 12 1 0 -4.895065 1.893036 -1.668277 13 1 0 1.879679 1.160499 -0.320486 14 1 0 -4.389442 -1.404101 -1.476182 15 1 0 4.120556 -0.724738 -0.697374 16 1 0 -4.294076 3.372478 0.208655 17 1 0 -3.178277 2.156122 0.880940 18 1 0 3.280673 3.305549 1.290629 19 1 0 1.536441 3.015443 1.540676 20 1 0 1.875578 -4.386979 -2.044671 21 1 0 1.833164 -3.284272 -0.700717 22 1 0 10.420304 -2.945194 -0.694170 23 1 0 10.273336 -1.877725 0.644880 24 1 0 -7.256365 0.111367 -0.134668 25 1 0 0.407059 0.695067 1.346781 26 1 0 1.301761 -1.563397 0.748400 27 6 0 -1.732114 -3.821938 -3.126854 28 6 0 -1.634303 -1.361807 0.470524 29 6 0 -0.759676 -2.749575 -0.897582 30 6 0 -2.034339 -2.490679 -1.397310 31 6 0 0.058420 -3.600181 -1.677242 32 6 0 7.198420 0.008772 2.438772 33 6 0 5.970454 0.196282 1.941499 34 6 0 6.449415 -1.146491 0.036586 35 6 0 7.712626 -1.394817 0.449640 36 6 0 8.529813 -2.254612 -0.440036 37 6 0 8.250609 -0.834786 1.756314 38 6 0 -5.442871 0.730543 0.069261 39 6 0 2.330313 0.484124 1.675628 40 6 0 -4.661467 -0.540998 0.496453 41 6 0 3.065691 -0.784342 1.185511 42 6 0 -4.398932 1.462484 -0.793893 43 6 0 2.565302 1.436977 0.492732 44 6 0 -3.806271 -0.848254 -0.737130 45 6 0 4.190402 -0.215097 0.268956 46 6 0 -3.625334 2.544208 -0.040181 47 6 0 2.369923 2.900301 0.843332 48 7 0 -2.583519 -2.993152 -2.505443 49 7 0 -0.475562 -4.142044 -2.792322 50 7 0 -0.537463 -2.040138 0.273841 51 7 0 -2.604155 -1.591617 -0.496465 52 7 0 5.545181 -0.381213 0.736371 53 7 0 1.335405 -3.893843 -1.346878 54 7 0 9.822116 -2.494057 -0.015261 55 8 0 -7.095921 -3.208491 1.890689 56 8 0 -5.897375 -1.430995 3.221641 57 8 0 -1.171852 1.546719 -2.329710 58 8 0 1.269228 5.608767 -1.583143 59 8 0 8.103366 -2.768049 -1.474343 60 8 0 -7.765263 -0.711988 1.523212 61 8 0 -0.726034 1.708704 0.262878 62 8 0 0.095213 5.016312 0.709365 63 8 0 -3.466307 0.452404 -1.252817 64 8 0 3.916565 1.186763 0.113151 65 8 0 -6.553453 0.432895 -0.737103 66 8 0 0.980793 0.262602 2.010468 67 8 0 2.214063 -1.567477 0.373314 68 8 0 -5.453823 -1.697663 0.786480 69 8 0 -2.595919 3.108807 -0.871552 70 8 0 2.110098 3.682756 -0.356251 71 8 0 -0.204783 3.603532 -1.467872 72 15 0 -6.667117 -1.666935 1.831434 73 15 0 -1.152069 2.399266 -0.984195 74 15 0 0.776151 4.531892 -0.506106 75 1 0 -7.851257 -3.389341 1.305820 76 1 0 -6.502109 -1.154978 3.931349 77 1 0 -1.925902 0.917268 -2.286853 78 1 0 0.633912 6.340277 -1.657883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811625 0.0299385 0.0251179 792 basis functions, 1536 primitive gaussians, 792 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.3750046602 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -3504.65165552 A.U. after 7 cycles Convg = 0.4751D-08 -V/T = 2.0075 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000119771 RMS 0.000021110 Step number 115 out of a maximum of 443 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 8.32D-03 DXMaxT set to 1.00D+00 Eigenvalues --- -5.52739 0.00049 0.00132 0.00209 0.00218 Eigenvalues --- 0.00253 0.00298 0.00359 0.00395 0.00513 Eigenvalues --- 0.00567 0.00656 0.00785 0.00931 0.00993 Eigenvalues --- 0.01140 0.01238 0.01303 0.01527 0.01630 Eigenvalues --- 0.01818 0.01847 0.01952 0.02082 0.02185 Eigenvalues --- 0.02233 0.02256 0.02314 0.02328 0.02412 Eigenvalues --- 0.02469 0.02588 0.02614 0.02697 0.02705 Eigenvalues --- 0.02838 0.03142 0.03219 0.03331 0.03549 Eigenvalues --- 0.03702 0.03757 0.03937 0.04143 0.04178 Eigenvalues --- 0.04418 0.04546 0.04779 0.04855 0.04976 Eigenvalues --- 0.05004 0.05039 0.05194 0.05307 0.05454 Eigenvalues --- 0.05643 0.05661 0.05700 0.05802 0.05842 Eigenvalues --- 0.05888 0.06044 0.06147 0.06314 0.06383 Eigenvalues --- 0.06589 0.06954 0.07112 0.07142 0.07633 Eigenvalues --- 0.08052 0.08283 0.08524 0.08698 0.08823 Eigenvalues --- 0.10002 0.10404 0.10917 0.11100 0.11450 Eigenvalues --- 0.11976 0.12045 0.12645 0.13367 0.14063 Eigenvalues --- 0.14403 0.14436 0.14752 0.14971 0.15255 Eigenvalues --- 0.15381 0.15558 0.15650 0.15810 0.15876 Eigenvalues --- 0.15914 0.15951 0.15968 0.16000 0.16003 Eigenvalues --- 0.16047 0.16087 0.16148 0.16407 0.16582 Eigenvalues --- 0.16724 0.16914 0.17044 0.17404 0.18053 Eigenvalues --- 0.18640 0.19096 0.19729 0.19881 0.20508 Eigenvalues --- 0.20640 0.21016 0.21236 0.21550 0.21873 Eigenvalues --- 0.21990 0.22055 0.22427 0.23007 0.23361 Eigenvalues --- 0.23522 0.23631 0.24036 0.24558 0.24680 Eigenvalues --- 0.24787 0.24926 0.25034 0.25154 0.25194 Eigenvalues --- 0.25556 0.25610 0.26176 0.26523 0.26813 Eigenvalues --- 0.27571 0.27771 0.28114 0.28866 0.29431 Eigenvalues --- 0.29803 0.31274 0.33816 0.33925 0.34030 Eigenvalues --- 0.34062 0.34091 0.34196 0.34248 0.34256 Eigenvalues --- 0.34287 0.34314 0.34369 0.34435 0.34478 Eigenvalues --- 0.34535 0.34661 0.35336 0.36223 0.37052 Eigenvalues --- 0.37482 0.38552 0.39000 0.39405 0.39952 Eigenvalues --- 0.40468 0.41467 0.41931 0.42831 0.43365 Eigenvalues --- 0.43624 0.44239 0.44571 0.46882 0.47845 Eigenvalues --- 0.48417 0.48558 0.48893 0.49720 0.50110 Eigenvalues --- 0.50683 0.50940 0.51173 0.51778 0.52356 Eigenvalues --- 0.52409 0.53008 0.53158 0.53442 0.53691 Eigenvalues --- 0.55403 0.55625 0.56074 0.56531 0.57493 Eigenvalues --- 0.58689 0.59924 0.60791 0.61155 0.61484 Eigenvalues --- 0.61750 0.64813 0.66680 0.68880 0.73004 Eigenvalues --- 0.76472 0.76813 0.77170 0.78058 0.84566 Eigenvalues --- 0.88313 0.93493 0.93769 0.94827 0.98309 Eigenvalues --- 0.99347 0.99429 0.99962 1.00523 1.00757 Eigenvalues --- 1.37321 5.04741 7.494851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 5.527385 Eigenvector: 1 R1 0.00778 R2 -0.00318 R3 0.00852 R4 0.01553 R5 0.00168 R6 0.00183 R7 -0.00309 R8 -0.01191 R9 0.02840 R10 0.00401 R11 -0.01217 R12 0.00410 R13 0.00314 R14 0.00006 R15 0.00139 R16 -0.00218 R17 -0.00327 R18 0.00433 R19 0.00204 R20 -0.00608 R21 0.02054 R22 0.03879 R23 0.04520 R24 -0.00787 R25 0.02403 R26 0.04724 R27 0.00186 R28 -0.01613 R29 -0.00246 R30 -0.02387 R31 -0.01748 R32 0.02892 R33 0.02500 R34 -0.00757 R35 0.03367 R36 0.01347 R37 -0.07262 R38 -0.01507 R39 -0.01532 R40 0.00779 R41 0.01101 R42 0.00701 R43 0.02718 R44 -0.00644 R45 0.05114 R46 -0.01930 R47 -0.02820 R48 0.01301 R49 0.00230 R50 0.02370 R51 -0.03484 R52 0.07943 R53 -0.02157 R54 0.00724 R55 -0.01119 R56 -0.03687 R57 0.03734 R58 0.00725 R59 0.03874 R60 0.02110 R61 -0.01651 R62 0.04308 R63 -0.02754 R64 -0.00166 R65 0.11875 R66 -0.08784 R67 0.02567 R68 0.00667 R69 0.05155 R70 0.02151 R71 0.04533 R72 -0.04264 R73 0.04711 R74 0.02890 R75 0.01764 R76 0.00261 R77 0.01049 R78 -0.11629 R79 0.02869 R80 -0.02569 R81 -0.05427 R82 -0.00300 A1 0.00072 A2 0.00153 A3 -0.00160 A4 0.01687 A5 -0.01092 A6 -0.00498 A7 -0.00993 A8 -0.01918 A9 0.03113 A10 0.01270 A11 0.00703 A12 -0.01977 A13 -0.00566 A14 0.03420 A15 -0.02864 A16 -0.00708 A17 0.00022 A18 0.00692 A19 -0.01100 A20 -0.00523 A21 0.01655 A22 -0.01182 A23 0.01500 A24 -0.00309 A25 0.00594 A26 0.01269 A27 -0.01857 A28 -0.02049 A29 0.00445 A30 0.01632 A31 -0.00549 A32 0.00359 A33 0.00825 A34 0.00306 A35 0.00265 A36 -0.01146 A37 0.01840 A38 -0.00258 A39 0.00071 A40 0.02581 A41 -0.04090 A42 -0.00023 A43 -0.02989 A44 -0.00836 A45 0.04601 A46 0.01253 A47 0.02951 A48 -0.05457 A49 0.00494 A50 -0.01059 A51 -0.01045 A52 -0.00017 A53 0.02145 A54 -0.00596 A55 -0.00108 A56 0.01363 A57 0.00141 A58 0.02285 A59 -0.01197 A60 -0.02474 A61 0.00614 A62 -0.04595 A63 0.00219 A64 -0.02985 A65 -0.01533 A66 0.08601 A67 -0.00119 A68 0.02223 A69 0.01129 A70 0.04319 A71 -0.00548 A72 -0.07058 A73 0.02447 A74 -0.01905 A75 -0.02927 A76 -0.07106 A77 0.00284 A78 0.09443 A79 0.02675 A80 0.01656 A81 -0.01794 A82 -0.01245 A83 -0.02696 A84 0.01285 A85 0.01211 A86 -0.08340 A87 -0.08664 A88 0.04332 A89 -0.00933 A90 0.11568 A91 -0.00588 A92 -0.06124 A93 0.06596 A94 0.10596 A95 -0.02437 A96 -0.08247 A97 0.00201 A98 0.00380 A99 0.01560 A100 0.00080 A101 0.03467 A102 -0.03395 A103 -0.02142 A104 -0.03954 A105 0.06255 A106 0.02395 A107 -0.01246 A108 0.02899 A109 0.01019 A110 0.01652 A111 -0.00594 A112 -0.01394 A113 -0.00944 A114 0.03975 A115 0.02247 A116 -0.00823 A117 0.03304 A118 -0.01275 A119 0.03428 A120 -0.07607 A121 0.05871 A122 0.26687 A123 0.02272 A124 0.02723 A125 -0.02044 A126 -0.00358 A127 0.01410 A128 0.00897 A129 -0.01056 A130 0.00904 A131 0.00774 A132 -0.06914 A133 0.05058 A134 0.12051 A135 -0.02819 A136 -0.10954 A137 0.00598 A138 -0.03282 A139 0.02917 A140 0.03764 A141 0.00997 A142 -0.06049 D1 -0.02281 D2 0.03175 D3 0.02653 D4 -0.02785 D5 -0.01748 D6 0.04296 D7 0.03587 D8 0.03538 D9 -0.02343 D10 -0.02391 D11 -0.01106 D12 -0.00421 D13 0.02602 D14 0.03287 D15 0.01669 D16 0.03257 D17 -0.02839 D18 -0.01250 D19 -0.04661 D20 -0.00326 D21 -0.01121 D22 -0.01943 D23 -0.00666 D24 0.00572 D25 0.00008 D26 0.01247 D27 0.00026 D28 -0.01475 D29 -0.06729 D30 0.02122 D31 -0.05130 D32 0.03721 D33 0.00130 D34 0.01569 D35 -0.00443 D36 0.00996 D37 -0.01417 D38 -0.01704 D39 -0.01941 D40 -0.00850 D41 -0.01137 D42 -0.01374 D43 0.01133 D44 0.06285 D45 -0.00196 D46 0.04956 D47 -0.01808 D48 -0.02290 D49 -0.00069 D50 -0.00552 D51 0.01651 D52 -0.03284 D53 -0.00037 D54 -0.04972 D55 -0.01591 D56 -0.00691 D57 -0.01084 D58 -0.00184 D59 0.00915 D60 0.00924 D61 0.01144 D62 0.00384 D63 0.00393 D64 0.00614 D65 -0.02905 D66 0.01427 D67 -0.03753 D68 0.00579 D69 -0.02158 D70 -0.01148 D71 -0.01513 D72 -0.00231 D73 0.00780 D74 0.00415 D75 -0.00568 D76 0.00442 D77 0.00077 D78 0.00748 D79 -0.06882 D80 0.01003 D81 -0.02724 D82 -0.10354 D83 -0.02469 D84 0.00651 D85 -0.06978 D86 0.00907 D87 0.02468 D88 0.01806 D89 0.02762 D90 0.00499 D91 -0.02497 D92 -0.00320 D93 -0.00969 D94 -0.03965 D95 -0.01787 D96 -0.05196 D97 -0.08192 D98 -0.06014 D99 0.03323 D100 0.08972 D101 0.02359 D102 0.06400 D103 0.12049 D104 0.05436 D105 0.04853 D106 0.10502 D107 0.03888 D108 0.14168 D109 0.15601 D110 0.15511 D111 0.02201 D112 0.08069 D113 0.00102 D114 0.02279 D115 0.08147 D116 0.00181 D117 0.04466 D118 0.10334 D119 0.02368 D120 0.01462 D121 0.00061 D122 -0.00763 D123 0.03768 D124 0.00411 D125 0.01630 D126 0.05708 D127 0.02351 D128 0.03570 D129 0.04383 D130 0.01026 D131 0.02245 D132 -0.04878 D133 -0.03943 D134 -0.04730 D135 -0.08390 D136 -0.09696 D137 0.00391 D138 -0.03528 D139 -0.04835 D140 0.05253 D141 -0.05628 D142 -0.06935 D143 0.03153 D144 0.03018 D145 0.03043 D146 0.03468 D147 -0.05303 D148 -0.07480 D149 -0.05998 D150 -0.09719 D151 -0.11896 D152 -0.10414 D153 -0.07015 D154 -0.09192 D155 -0.07710 D156 -0.01949 D157 -0.01862 D158 -0.00792 D159 0.07002 D160 0.06254 D161 0.03731 D162 0.02982 D163 0.06373 D164 0.05624 D165 -0.00332 D166 -0.01950 D167 0.01257 D168 -0.05434 D169 -0.00293 D170 -0.01536 D171 0.03605 D172 -0.04937 D173 0.00203 D174 -0.00003 D175 -0.00741 D176 0.01729 D177 -0.05154 D178 -0.01391 D179 -0.14069 D180 0.07051 D181 0.08779 D182 0.15069 D183 -0.01182 D184 -0.00485 D185 -0.02462 D186 0.02839 D187 0.01341 D188 0.02248 D189 0.01503 D190 -0.09501 D191 0.02168 D192 0.01686 D193 -0.00908 D194 0.05472 D195 -0.12643 D196 -0.14715 D197 -0.13812 D198 0.00498 D199 -0.04066 D200 -0.00005 D201 -0.10805 D202 -0.11339 D203 -0.10107 D204 -0.10058 D205 -0.07054 D206 -0.01585 D207 0.16600 D208 0.19749 D209 0.20597 Cosine: 0.376 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.51576 -2.04840 -0.94517 2.35525 0.03337 DIIS coeff's: -1.91461 0.88348 0.63429 -0.59066 -0.02214 DIIS coeff's: 0.09014 0.00874 0.02531 -0.05878 -0.00218 DIIS coeff's: 0.07283 -0.06908 0.08994 -0.03015 -0.14989 DIIS coeff's: 0.12306 0.07889 -0.11895 0.01432 0.04850 DIIS coeff's: -0.03419 0.01031 Cosine: 0.894 > 0.500 Length: 1.865 GDIIS step was calculated using 27 of the last100 vectors. Iteration 1 RMS(Cart)= 0.00082771 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05599 -0.00000 0.00000 -0.00000 0.00000 2.05599 R2 2.04033 -0.00000 0.00000 -0.00000 0.00000 2.04034 R3 2.05242 -0.00000 -0.00000 0.00000 0.00000 2.05242 R4 2.04695 -0.00001 -0.00000 0.00000 -0.00000 2.04695 R5 2.04987 -0.00000 -0.00000 0.00000 -0.00000 2.04987 R6 2.09111 -0.00000 -0.00003 0.00000 -0.00003 2.09108 R7 2.08642 0.00000 0.00002 -0.00000 0.00002 2.08644 R8 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 R9 2.08006 -0.00001 -0.00000 0.00000 0.00000 2.08007 R10 2.06938 -0.00000 0.00000 0.00000 0.00000 2.06938 R11 2.07537 0.00000 -0.00001 0.00000 -0.00001 2.07537 R12 2.06670 -0.00000 -0.00000 -0.00000 -0.00000 2.06669 R13 2.07684 -0.00000 0.00001 -0.00001 0.00001 2.07685 R14 2.06599 -0.00000 0.00000 0.00000 0.00000 2.06599 R15 2.06872 -0.00000 -0.00001 -0.00000 -0.00001 2.06871 R16 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R17 2.06917 0.00000 -0.00000 -0.00000 -0.00000 2.06917 R18 2.06471 -0.00000 -0.00000 0.00000 -0.00000 2.06470 R19 2.06511 0.00000 -0.00000 0.00001 0.00001 2.06512 R20 1.91029 0.00001 0.00001 0.00000 0.00001 1.91031 R21 1.92424 0.00000 0.00003 -0.00000 0.00002 1.92427 R22 1.91065 -0.00001 0.00001 0.00000 0.00001 1.91067 R23 1.90783 -0.00002 0.00002 -0.00000 0.00002 1.90785 R24 1.85192 0.00000 -0.00001 0.00001 0.00000 1.85192 R25 1.84834 -0.00001 0.00001 -0.00000 0.00001 1.84835 R26 1.86404 0.00000 0.00002 0.00001 0.00003 1.86407 R27 2.53388 0.00000 -0.00000 0.00000 -0.00000 2.53387 R28 2.53061 0.00001 0.00000 -0.00000 0.00000 2.53061 R29 2.46526 -0.00001 0.00001 -0.00000 0.00000 2.46526 R30 2.62427 -0.00001 0.00001 -0.00001 0.00000 2.62427 R31 2.63312 0.00000 -0.00001 0.00000 -0.00001 2.63311 R32 2.67293 -0.00001 0.00001 -0.00000 0.00000 2.67293 R33 2.62183 -0.00001 0.00001 0.00000 0.00001 2.62184 R34 2.52265 0.00000 -0.00000 -0.00001 -0.00001 2.52265 R35 2.63515 -0.00001 0.00003 -0.00000 0.00003 2.63518 R36 2.55089 -0.00001 0.00000 -0.00001 -0.00001 2.55088 R37 2.55363 0.00004 0.00001 0.00002 0.00003 2.55365 R38 2.52852 0.00001 -0.00001 0.00001 -0.00000 2.52852 R39 2.85620 0.00001 -0.00000 0.00000 0.00000 2.85620 R40 2.65013 0.00000 0.00002 0.00000 0.00002 2.65015 R41 2.55496 -0.00000 0.00000 0.00000 0.00001 2.55497 R42 2.60000 -0.00001 0.00000 -0.00000 -0.00000 2.60000 R43 2.80200 -0.00002 -0.00003 -0.00000 -0.00003 2.80198 R44 2.87242 0.00000 0.00001 -0.00000 0.00001 2.87243 R45 2.61016 0.00000 0.00015 -0.00002 0.00013 2.61028 R46 2.32618 0.00001 -0.00003 0.00001 -0.00002 2.32616 R47 2.93358 -0.00001 -0.00005 0.00003 -0.00002 2.93356 R48 2.90955 -0.00001 -0.00000 -0.00002 -0.00002 2.90953 R49 2.65384 -0.00000 0.00004 -0.00002 0.00002 2.65387 R50 2.92145 0.00001 -0.00001 -0.00001 -0.00001 2.92143 R51 2.90452 0.00002 0.00002 -0.00000 0.00002 2.90455 R52 2.66069 -0.00003 -0.00002 0.00001 -0.00001 2.66068 R53 2.89535 -0.00000 -0.00000 -0.00001 -0.00001 2.89534 R54 2.70556 0.00000 -0.00003 0.00001 -0.00002 2.70554 R55 2.94524 -0.00000 -0.00004 -0.00000 -0.00004 2.94519 R56 2.67130 0.00001 0.00002 -0.00000 0.00002 2.67131 R57 2.88866 0.00001 -0.00000 0.00001 0.00001 2.88867 R58 2.73890 0.00001 0.00006 -0.00000 0.00006 2.73896 R59 2.86741 -0.00002 -0.00001 -0.00002 -0.00003 2.86738 R60 2.69417 -0.00001 -0.00005 0.00001 -0.00004 2.69413 R61 2.70936 -0.00001 0.00002 -0.00001 0.00001 2.70937 R62 2.72096 0.00000 -0.00004 0.00001 -0.00003 2.72093 R63 2.72638 0.00002 -0.00004 0.00003 -0.00001 2.72637 R64 2.71521 -0.00001 0.00008 -0.00003 0.00005 2.71526 R65 2.71861 -0.00003 -0.00006 0.00002 -0.00005 2.71856 R66 2.75067 0.00004 -0.00003 0.00001 -0.00002 2.75065 R67 3.02579 -0.00001 -0.00000 0.00000 -0.00000 3.02579 R68 1.83733 -0.00000 -0.00000 0.00000 0.00000 1.83733 R69 3.03585 -0.00004 -0.00002 -0.00001 -0.00002 3.03582 R70 1.83758 -0.00001 -0.00001 0.00001 -0.00001 1.83758 R71 3.01033 -0.00002 0.00002 0.00000 0.00002 3.01035 R72 1.85794 0.00003 0.00003 -0.00001 0.00002 1.85795 R73 3.02521 -0.00001 -0.00000 0.00001 0.00000 3.02521 R74 1.83636 -0.00001 -0.00000 -0.00000 -0.00000 1.83636 R75 2.81109 -0.00000 -0.00000 0.00000 0.00000 2.81109 R76 2.81155 0.00001 0.00001 0.00001 0.00002 2.81157 R77 2.78740 -0.00001 0.00000 -0.00000 -0.00000 2.78740 R78 3.02649 0.00007 0.00000 0.00002 0.00002 3.02651 R79 3.04758 -0.00001 -0.00007 -0.00001 -0.00007 3.04751 R80 3.00158 0.00005 -0.00006 0.00003 -0.00003 3.00154 R81 3.03626 0.00005 0.00001 0.00002 0.00004 3.03630 R82 3.13323 -0.00001 0.00009 -0.00003 0.00006 3.13329 A1 2.02008 -0.00000 -0.00000 0.00000 0.00000 2.02009 A2 2.01352 -0.00000 0.00000 -0.00001 -0.00000 2.01352 A3 2.24950 0.00000 -0.00000 0.00000 -0.00000 2.24950 A4 2.17115 -0.00000 0.00000 0.00001 0.00001 2.17117 A5 2.13376 0.00001 -0.00001 0.00000 -0.00000 2.13376 A6 1.97812 -0.00001 0.00001 -0.00002 -0.00001 1.97811 A7 2.02991 0.00001 0.00000 0.00001 0.00001 2.02992 A8 1.93298 -0.00000 0.00000 -0.00002 -0.00001 1.93297 A9 2.31892 -0.00001 -0.00001 0.00001 0.00000 2.31892 A10 2.21945 -0.00001 0.00000 -0.00001 -0.00001 2.21944 A11 1.83580 -0.00001 0.00001 0.00000 0.00001 1.83581 A12 2.22791 0.00001 -0.00001 0.00001 -0.00000 2.22791 A13 2.05775 -0.00000 -0.00001 0.00000 -0.00000 2.05775 A14 2.14420 -0.00002 0.00000 0.00000 0.00001 2.14421 A15 2.08121 0.00002 0.00000 -0.00001 -0.00000 2.08121 A16 2.06585 0.00000 0.00001 -0.00000 0.00000 2.06586 A17 2.06494 -0.00000 -0.00002 0.00001 -0.00001 2.06493 A18 2.15231 -0.00000 0.00001 -0.00001 0.00000 2.15231 A19 2.13542 0.00001 -0.00001 0.00002 0.00001 2.13543 A20 2.00627 0.00000 0.00002 -0.00002 0.00000 2.00628 A21 2.14119 -0.00001 -0.00001 -0.00000 -0.00002 2.14118 A22 2.08079 0.00000 0.00003 -0.00002 0.00001 2.08080 A23 2.03621 -0.00001 -0.00003 0.00002 -0.00001 2.03620 A24 2.16617 0.00000 0.00001 0.00000 0.00001 2.16617 A25 2.02430 -0.00000 -0.00002 0.00001 -0.00001 2.02429 A26 2.12426 -0.00001 -0.00002 -0.00000 -0.00002 2.12424 A27 2.13457 0.00001 0.00003 -0.00000 0.00003 2.13460 A28 2.01711 0.00001 0.00001 -0.00001 -0.00000 2.01710 A29 2.15927 0.00000 0.00002 0.00000 0.00002 2.15929 A30 2.10624 -0.00001 -0.00003 0.00001 -0.00002 2.10622 A31 1.82898 0.00000 0.00001 -0.00000 0.00000 1.82899 A32 1.90698 -0.00000 -0.00001 -0.00000 -0.00001 1.90697 A33 1.93880 -0.00000 -0.00001 -0.00001 -0.00002 1.93878 A34 1.92603 -0.00000 0.00001 -0.00001 0.00000 1.92604 A35 1.93530 0.00000 0.00001 0.00001 0.00002 1.93532 A36 1.92559 0.00000 -0.00001 0.00001 -0.00000 1.92559 A37 1.93375 -0.00000 0.00006 0.00000 0.00006 1.93381 A38 1.94789 -0.00001 0.00001 0.00000 0.00001 1.94790 A39 1.94617 0.00000 -0.00001 0.00002 0.00000 1.94618 A40 1.77457 0.00001 0.00001 -0.00001 -0.00000 1.77457 A41 1.96326 -0.00000 -0.00003 -0.00000 -0.00003 1.96323 A42 1.89131 -0.00000 -0.00004 -0.00001 -0.00004 1.89127 A43 1.90076 0.00000 -0.00001 -0.00001 -0.00002 1.90074 A44 1.90389 0.00001 -0.00000 0.00001 0.00000 1.90390 A45 1.89310 -0.00002 -0.00001 -0.00000 -0.00002 1.89308 A46 1.76394 -0.00001 -0.00003 -0.00001 -0.00003 1.76391 A47 1.98475 0.00001 0.00003 0.00001 0.00004 1.98479 A48 2.01208 0.00001 0.00002 0.00000 0.00002 2.01210 A49 1.92090 0.00000 0.00001 -0.00001 0.00000 1.92090 A50 1.93700 0.00001 -0.00005 0.00002 -0.00002 1.93698 A51 1.89635 0.00000 0.00001 -0.00000 0.00001 1.89636 A52 1.79636 -0.00001 -0.00010 -0.00001 -0.00011 1.79625 A53 2.02517 -0.00001 0.00005 0.00001 0.00005 2.02523 A54 1.88598 0.00001 0.00006 -0.00000 0.00006 1.88604 A55 1.96531 -0.00001 0.00004 -0.00003 0.00001 1.96532 A56 1.94376 -0.00000 0.00001 0.00001 0.00002 1.94377 A57 1.94214 0.00000 -0.00000 0.00003 0.00002 1.94217 A58 1.80290 -0.00001 0.00002 -0.00001 0.00001 1.80291 A59 1.92852 0.00002 -0.00003 -0.00002 -0.00005 1.92847 A60 1.87466 -0.00000 -0.00004 0.00003 -0.00002 1.87464 A61 1.90475 -0.00000 0.00002 -0.00000 0.00002 1.90477 A62 1.92325 0.00000 0.00000 -0.00001 -0.00001 1.92325 A63 1.88927 0.00000 -0.00000 0.00000 -0.00000 1.88927 A64 1.98572 0.00001 0.00003 0.00000 0.00003 1.98575 A65 1.85719 -0.00000 -0.00002 0.00001 -0.00001 1.85718 A66 1.90038 -0.00001 -0.00003 -0.00000 -0.00003 1.90035 A67 1.89456 -0.00001 -0.00001 0.00001 -0.00000 1.89456 A68 1.91055 -0.00001 0.00004 -0.00001 0.00003 1.91057 A69 1.92850 0.00000 -0.00002 0.00000 -0.00001 1.92849 A70 1.98269 0.00001 -0.00007 -0.00001 -0.00008 1.98261 A71 1.81420 0.00000 0.00004 0.00000 0.00004 1.81424 A72 1.93137 -0.00000 0.00002 0.00001 0.00002 1.93139 A73 1.92676 -0.00000 -0.00003 0.00001 -0.00003 1.92673 A74 1.87246 0.00001 0.00001 0.00000 0.00001 1.87247 A75 1.92101 0.00000 0.00005 -0.00000 0.00005 1.92106 A76 2.02286 -0.00000 0.00003 0.00001 0.00004 2.02290 A77 1.81213 0.00001 -0.00004 -0.00001 -0.00005 1.81208 A78 1.90764 -0.00002 -0.00001 -0.00001 -0.00002 1.90762 A79 1.87867 -0.00001 0.00003 -0.00001 0.00003 1.87870 A80 1.86742 -0.00001 -0.00001 -0.00001 -0.00002 1.86740 A81 1.92446 0.00001 -0.00006 0.00003 -0.00003 1.92443 A82 2.03204 0.00002 0.00000 0.00001 0.00001 2.03205 A83 1.85729 0.00001 -0.00002 0.00002 -0.00001 1.85728 A84 1.90332 -0.00001 0.00005 -0.00003 0.00002 1.90334 A85 1.90371 -0.00000 -0.00001 0.00001 0.00000 1.90372 A86 1.91643 -0.00001 -0.00004 0.00002 -0.00002 1.91641 A87 1.84617 0.00001 0.00007 -0.00000 0.00007 1.84624 A88 1.95045 0.00001 0.00002 0.00001 0.00004 1.95049 A89 1.91038 0.00001 0.00003 -0.00001 0.00003 1.91040 A90 1.93361 -0.00001 -0.00007 -0.00004 -0.00011 1.93350 A91 1.91287 0.00000 -0.00001 -0.00001 -0.00002 1.91285 A92 1.92299 -0.00001 -0.00002 0.00002 -0.00001 1.92298 A93 1.86168 -0.00003 -0.00008 -0.00000 -0.00008 1.86160 A94 1.92544 -0.00001 -0.00004 -0.00000 -0.00004 1.92540 A95 1.91039 0.00001 0.00005 -0.00000 0.00005 1.91044 A96 1.92940 0.00004 0.00010 -0.00001 0.00010 1.92950 A97 1.93493 -0.00000 0.00000 0.00000 0.00000 1.93493 A98 2.07326 -0.00000 0.00000 -0.00000 -0.00000 2.07326 A99 1.83228 0.00001 -0.00000 0.00002 0.00002 1.83230 A100 1.84539 0.00001 -0.00002 0.00001 -0.00000 1.84538 A101 2.23527 -0.00003 -0.00007 -0.00001 -0.00008 2.23519 A102 2.17543 0.00002 -0.00008 -0.00001 -0.00009 2.17534 A103 2.05649 0.00001 -0.00001 0.00000 -0.00001 2.05648 A104 2.11268 0.00002 0.00004 0.00000 0.00005 2.11273 A105 2.11345 -0.00003 -0.00001 -0.00001 -0.00002 2.11343 A106 2.05879 -0.00001 -0.00006 -0.00003 -0.00009 2.05870 A107 2.02887 0.00000 -0.00007 -0.00002 -0.00009 2.02878 A108 2.07943 -0.00002 -0.00003 -0.00004 -0.00007 2.07936 A109 2.03424 -0.00000 -0.00013 0.00001 -0.00013 2.03411 A110 2.00909 -0.00001 -0.00011 -0.00002 -0.00013 2.00896 A111 2.10996 0.00000 -0.00014 0.00000 -0.00014 2.10982 A112 1.94429 0.00001 0.00001 0.00001 0.00002 1.94432 A113 1.95551 0.00001 -0.00001 -0.00001 -0.00001 1.95550 A114 1.89161 -0.00002 -0.00006 0.00002 -0.00004 1.89157 A115 1.93558 -0.00001 0.00003 -0.00002 0.00001 1.93560 A116 1.94357 -0.00001 -0.00007 -0.00001 -0.00009 1.94348 A117 1.89969 -0.00000 0.00006 -0.00001 0.00005 1.89974 A118 1.85853 -0.00000 0.00002 -0.00002 -0.00000 1.85853 A119 1.90847 -0.00002 0.00000 0.00002 0.00003 1.90850 A120 1.91391 0.00005 0.00002 -0.00001 0.00002 1.91393 A121 2.13641 -0.00003 0.00005 -0.00000 0.00004 2.13646 A122 2.10404 0.00009 0.00001 0.00001 0.00001 2.10405 A123 2.11185 0.00012 0.00004 -0.00001 0.00004 2.11188 A124 2.20664 0.00009 0.00018 0.00002 0.00020 2.20684 A125 1.81078 0.00001 -0.00002 -0.00001 -0.00003 1.81076 A126 2.01310 0.00000 0.00004 -0.00000 0.00004 2.01314 A127 1.78090 -0.00000 -0.00002 0.00001 -0.00002 1.78088 A128 2.02498 -0.00000 -0.00002 -0.00000 -0.00003 2.02496 A129 1.77670 0.00001 0.00004 0.00000 0.00004 1.77674 A130 2.02237 -0.00001 -0.00002 0.00001 -0.00001 2.02236 A131 2.05232 -0.00001 0.00000 -0.00001 -0.00001 2.05231 A132 1.85807 0.00003 -0.00006 -0.00001 -0.00007 1.85800 A133 1.72560 0.00000 0.00000 0.00002 0.00002 1.72562 A134 1.98453 -0.00001 0.00004 0.00001 0.00005 1.98458 A135 2.01682 0.00004 0.00003 -0.00001 0.00002 2.01685 A136 1.79170 -0.00006 -0.00002 0.00001 -0.00002 1.79168 A137 2.06652 0.00000 0.00005 -0.00000 0.00005 2.06656 A138 1.73596 -0.00006 -0.00005 -0.00003 -0.00008 1.73588 A139 1.74022 -0.00004 -0.00008 0.00001 -0.00006 1.74015 A140 2.07776 0.00000 -0.00002 -0.00000 -0.00002 2.07774 A141 1.97008 -0.00002 -0.00004 0.00003 -0.00001 1.97007 A142 1.82581 0.00012 0.00014 -0.00001 0.00013 1.82594 D1 3.12506 0.00001 0.00001 -0.00001 -0.00000 3.12506 D2 -0.03158 -0.00001 0.00002 -0.00002 -0.00001 -0.03158 D3 -3.14108 -0.00001 -0.00001 0.00002 0.00001 -3.14107 D4 0.01551 0.00001 -0.00002 0.00003 0.00001 0.01552 D5 -3.10475 0.00000 -0.00010 0.00001 -0.00009 -3.10483 D6 0.01904 -0.00001 0.00007 -0.00001 0.00006 0.01909 D7 3.10511 -0.00001 0.00007 -0.00002 0.00005 3.10516 D8 0.20553 -0.00001 0.00082 0.00001 0.00083 0.20636 D9 -0.01911 0.00001 -0.00010 0.00001 -0.00009 -0.01919 D10 -2.91869 0.00001 0.00066 0.00003 0.00069 -2.91800 D11 0.04380 0.00000 0.00001 -0.00002 -0.00001 0.04379 D12 -3.09199 0.00000 -0.00002 -0.00000 -0.00002 -3.09201 D13 3.13634 -0.00001 -0.00001 -0.00003 -0.00004 3.13630 D14 0.00055 -0.00001 -0.00005 -0.00001 -0.00005 0.00050 D15 -0.05790 -0.00001 -0.00001 0.00002 0.00001 -0.05788 D16 3.09149 -0.00001 0.00005 -0.00001 0.00004 3.09153 D17 -3.13689 0.00001 0.00002 0.00003 0.00005 -3.13684 D18 0.01249 0.00000 0.00008 -0.00000 0.00008 0.01257 D19 -0.01179 0.00002 -0.00001 0.00001 -0.00000 -0.01179 D20 3.06980 -0.00000 -0.00004 0.00000 -0.00003 3.06976 D21 -0.00065 0.00000 -0.00002 0.00002 0.00001 -0.00064 D22 3.13388 0.00001 0.00003 -0.00000 0.00002 3.13390 D23 0.01027 0.00000 0.00008 -0.00000 0.00008 0.01035 D24 2.92048 -0.00000 -0.00064 -0.00003 -0.00066 2.91982 D25 -3.12549 0.00000 0.00005 0.00002 0.00007 -3.12542 D26 -0.21528 -0.00001 -0.00067 -0.00000 -0.00068 -0.21595 D27 0.03260 0.00000 0.00001 -0.00002 -0.00001 0.03259 D28 -3.11650 0.00001 -0.00005 0.00001 -0.00004 -3.11654 D29 -2.97492 0.00003 0.00003 0.00013 0.00016 -2.97475 D30 -0.34195 -0.00002 -0.00030 -0.00005 -0.00036 -0.34231 D31 0.17457 0.00003 0.00009 0.00011 0.00019 0.17476 D32 2.80753 -0.00002 -0.00025 -0.00008 -0.00033 2.80721 D33 0.01782 -0.00000 -0.00002 -0.00000 -0.00002 0.01780 D34 3.13177 -0.00001 -0.00014 -0.00003 -0.00018 3.13159 D35 -3.10976 0.00000 -0.00010 0.00002 -0.00008 -3.10984 D36 0.00419 -0.00000 -0.00023 -0.00001 -0.00024 0.00395 D37 -0.97513 0.00001 0.00085 0.00005 0.00091 -0.97422 D38 1.02704 0.00001 0.00086 0.00005 0.00091 1.02795 D39 -3.11145 0.00001 0.00088 0.00006 0.00094 -3.11051 D40 2.15246 0.00000 0.00094 0.00003 0.00097 2.15342 D41 -2.12856 0.00000 0.00094 0.00002 0.00097 -2.12759 D42 0.01614 0.00001 0.00096 0.00004 0.00100 0.01713 D43 3.09221 -0.00001 -0.00072 -0.00005 -0.00077 3.09144 D44 -0.08509 -0.00003 -0.00002 -0.00011 -0.00012 -0.08522 D45 -0.02362 0.00000 -0.00061 -0.00002 -0.00063 -0.02425 D46 3.08226 -0.00002 0.00010 -0.00008 0.00002 3.08228 D47 -0.00346 0.00001 -0.00007 0.00004 -0.00003 -0.00348 D48 -3.13403 0.00001 0.00011 0.00001 0.00012 -3.13391 D49 3.13157 0.00000 0.00009 0.00003 0.00012 3.13170 D50 0.00100 0.00000 0.00026 0.00000 0.00027 0.00127 D51 -3.12700 -0.00001 0.00073 0.00002 0.00075 -3.12624 D52 0.05032 0.00002 0.00003 0.00008 0.00010 0.05043 D53 0.02100 0.00000 0.00058 0.00002 0.00061 0.02161 D54 -3.08486 0.00002 -0.00012 0.00008 -0.00004 -3.08490 D55 3.13296 0.00001 0.00091 -0.00002 0.00089 3.13385 D56 -0.04474 0.00001 0.00082 -0.00004 0.00077 -0.04397 D57 -0.01972 0.00001 0.00073 0.00001 0.00074 -0.01899 D58 3.08576 0.00001 0.00063 -0.00001 0.00062 3.08638 D59 -2.13614 -0.00000 -0.00095 -0.00003 -0.00098 -2.13712 D60 2.12065 -0.00000 -0.00096 -0.00003 -0.00099 2.11966 D61 -0.01863 -0.00001 -0.00097 -0.00003 -0.00101 -0.01963 D62 1.01718 -0.00000 -0.00076 -0.00006 -0.00082 1.01636 D63 -1.00923 -0.00000 -0.00077 -0.00006 -0.00083 -1.01005 D64 3.13469 -0.00000 -0.00078 -0.00006 -0.00085 3.13384 D65 -2.96801 0.00001 0.00038 -0.00001 0.00038 -2.96763 D66 -0.37025 -0.00000 -0.00040 -0.00002 -0.00042 -0.37067 D67 0.20851 0.00002 0.00047 0.00002 0.00049 0.20899 D68 2.80626 -0.00000 -0.00031 0.00001 -0.00031 2.80595 D69 -0.62134 0.00001 -0.00030 -0.00001 -0.00031 -0.62166 D70 -2.68699 -0.00000 -0.00021 -0.00003 -0.00023 -2.68722 D71 1.54058 0.00000 -0.00024 -0.00002 -0.00026 1.54032 D72 1.45088 0.00000 -0.00026 -0.00001 -0.00028 1.45060 D73 -0.61476 -0.00000 -0.00016 -0.00003 -0.00019 -0.61496 D74 -2.67038 0.00000 -0.00020 -0.00002 -0.00022 -2.67060 D75 -2.81289 0.00001 -0.00031 -0.00003 -0.00034 -2.81323 D76 1.40465 -0.00000 -0.00021 -0.00005 -0.00026 1.40439 D77 -0.65096 0.00000 -0.00025 -0.00004 -0.00029 -0.65125 D78 -1.78476 0.00000 -0.00003 -0.00001 -0.00004 -1.78480 D79 0.37092 0.00001 0.00001 -0.00002 -0.00001 0.37091 D80 2.46346 0.00000 -0.00002 -0.00002 -0.00004 2.46342 D81 2.43633 0.00000 -0.00011 -0.00000 -0.00011 2.43622 D82 -1.69118 0.00001 -0.00007 -0.00002 -0.00008 -1.69126 D83 0.40137 0.00001 -0.00010 -0.00001 -0.00011 0.40126 D84 0.36476 0.00000 -0.00006 0.00001 -0.00006 0.36471 D85 2.52044 0.00001 -0.00002 -0.00000 -0.00003 2.52041 D86 -1.67019 0.00000 -0.00006 0.00000 -0.00006 -1.67025 D87 -0.82480 -0.00001 -0.00014 0.00002 -0.00013 -0.82492 D88 1.35998 -0.00002 -0.00010 0.00003 -0.00007 1.35991 D89 -2.97536 -0.00001 -0.00012 0.00001 -0.00011 -2.97547 D90 0.60579 -0.00000 0.00023 -0.00001 0.00022 0.60601 D91 -1.49320 0.00001 0.00018 0.00001 0.00019 -1.49301 D92 2.78950 0.00001 0.00024 -0.00001 0.00023 2.78972 D93 2.60909 0.00000 0.00021 -0.00000 0.00021 2.60929 D94 0.51010 0.00002 0.00016 0.00001 0.00017 0.51027 D95 -1.49039 0.00002 0.00022 -0.00001 0.00021 -1.49018 D96 -1.50738 0.00002 0.00023 -0.00000 0.00023 -1.50715 D97 2.67682 0.00003 0.00019 0.00001 0.00020 2.67701 D98 0.67633 0.00003 0.00024 -0.00001 0.00023 0.67657 D99 -2.93393 -0.00001 0.00001 -0.00001 0.00001 -2.93392 D100 -0.80429 -0.00002 0.00001 -0.00002 -0.00001 -0.80430 D101 1.29611 -0.00001 0.00002 -0.00002 0.00000 1.29612 D102 1.34830 -0.00001 0.00004 0.00000 0.00004 1.34834 D103 -2.80525 -0.00002 0.00003 -0.00001 0.00002 -2.80523 D104 -0.70485 -0.00001 0.00004 -0.00001 0.00004 -0.70481 D105 -0.79967 -0.00002 0.00001 -0.00000 0.00000 -0.79967 D106 1.32996 -0.00003 0.00000 -0.00002 -0.00002 1.32995 D107 -2.85282 -0.00002 0.00001 -0.00001 -0.00000 -2.85282 D108 2.24837 -0.00005 0.00006 -0.00003 0.00004 2.24840 D109 -1.91738 -0.00006 0.00006 -0.00003 0.00003 -1.91735 D110 0.10834 -0.00006 0.00006 -0.00003 0.00003 0.10837 D111 2.78541 -0.00001 0.00043 0.00008 0.00050 2.78591 D112 0.65256 -0.00002 0.00042 0.00006 0.00048 0.65304 D113 -1.43941 -0.00000 0.00045 0.00007 0.00052 -1.43889 D114 -1.44345 -0.00000 0.00037 0.00007 0.00044 -1.44302 D115 2.70689 -0.00002 0.00036 0.00005 0.00041 2.70730 D116 0.61492 0.00000 0.00039 0.00006 0.00045 0.61536 D117 0.70786 -0.00002 0.00040 0.00007 0.00047 0.70833 D118 -1.42498 -0.00004 0.00039 0.00005 0.00045 -1.42454 D119 2.76623 -0.00002 0.00042 0.00006 0.00048 2.76672 D120 1.24330 0.00000 0.00038 0.00003 0.00041 1.24371 D121 -0.93130 0.00000 0.00031 0.00004 0.00036 -0.93095 D122 -2.93673 0.00002 0.00036 0.00006 0.00042 -2.93631 D123 1.94804 -0.00002 -0.00032 -0.00001 -0.00034 1.94771 D124 -0.14698 -0.00000 -0.00034 0.00000 -0.00034 -0.14732 D125 -2.27217 -0.00001 -0.00039 0.00003 -0.00036 -2.27253 D126 -2.22149 -0.00003 -0.00025 -0.00005 -0.00030 -2.22179 D127 1.96667 -0.00002 -0.00027 -0.00003 -0.00031 1.96637 D128 -0.15852 -0.00002 -0.00032 -0.00001 -0.00033 -0.15885 D129 -0.18260 -0.00001 -0.00030 -0.00007 -0.00036 -0.18297 D130 -2.27763 0.00000 -0.00031 -0.00005 -0.00036 -2.27799 D131 1.88037 -0.00000 -0.00036 -0.00003 -0.00039 1.87998 D132 1.50924 0.00002 -0.00031 -0.00010 -0.00041 1.50883 D133 -0.68756 0.00001 -0.00035 -0.00006 -0.00040 -0.68796 D134 -2.64230 0.00001 -0.00033 -0.00005 -0.00038 -2.64268 D135 0.95403 0.00003 -0.00016 -0.00003 -0.00019 0.95384 D136 3.06893 0.00003 -0.00019 0.00002 -0.00017 3.06876 D137 -1.07886 0.00003 -0.00018 -0.00001 -0.00019 -1.07905 D138 -1.19155 0.00002 -0.00021 -0.00002 -0.00023 -1.19178 D139 0.92335 0.00002 -0.00024 0.00002 -0.00021 0.92314 D140 3.05874 0.00002 -0.00023 -0.00000 -0.00023 3.05851 D141 3.02368 0.00003 -0.00018 -0.00003 -0.00021 3.02346 D142 -1.14460 0.00003 -0.00021 0.00001 -0.00020 -1.14480 D143 0.99079 0.00003 -0.00020 -0.00002 -0.00022 0.99057 D144 -2.06664 0.00000 0.00037 0.00005 0.00041 -2.06623 D145 -0.02136 -0.00000 0.00038 0.00005 0.00043 -0.02093 D146 2.12569 0.00000 0.00038 0.00006 0.00044 2.12612 D147 -2.70325 0.00003 -0.00050 -0.00006 -0.00056 -2.70381 D148 1.46559 0.00004 -0.00044 -0.00006 -0.00051 1.46508 D149 -0.64988 0.00001 -0.00055 -0.00006 -0.00060 -0.65048 D150 1.45919 0.00004 -0.00047 -0.00005 -0.00052 1.45867 D151 -0.65516 0.00005 -0.00041 -0.00006 -0.00047 -0.65562 D152 -2.77062 0.00002 -0.00051 -0.00005 -0.00057 -2.77119 D153 -0.57368 0.00003 -0.00049 -0.00006 -0.00054 -0.57423 D154 -2.68803 0.00004 -0.00043 -0.00006 -0.00049 -2.68852 D155 1.47969 0.00001 -0.00053 -0.00005 -0.00059 1.47910 D156 -1.39000 0.00001 -0.00026 -0.00001 -0.00027 -1.39027 D157 0.63948 0.00000 -0.00025 -0.00000 -0.00025 0.63923 D158 2.77418 0.00001 -0.00030 -0.00001 -0.00031 2.77387 D159 -3.00003 -0.00002 -0.00039 -0.00006 -0.00045 -3.00048 D160 0.42576 -0.00002 0.00049 -0.00003 0.00046 0.42622 D161 -0.83867 -0.00001 -0.00041 -0.00004 -0.00044 -0.83912 D162 2.58712 -0.00001 0.00047 -0.00001 0.00046 2.58758 D163 1.20063 -0.00002 -0.00045 -0.00005 -0.00050 1.20013 D164 -1.65677 -0.00002 0.00043 -0.00002 0.00041 -1.65636 D165 1.68556 0.00000 -0.00051 -0.00008 -0.00059 1.68498 D166 -0.37678 0.00000 -0.00048 -0.00007 -0.00055 -0.37733 D167 -2.54538 0.00001 -0.00048 -0.00008 -0.00056 -2.54594 D168 3.10814 0.00002 -0.00024 -0.00007 -0.00031 3.10783 D169 -0.07033 -0.00000 0.00048 -0.00013 0.00035 -0.06997 D170 -1.07399 0.00000 -0.00021 -0.00008 -0.00029 -1.07428 D171 2.03072 -0.00002 0.00052 -0.00014 0.00038 2.03110 D172 1.02676 0.00002 -0.00019 -0.00008 -0.00027 1.02648 D173 -2.15172 -0.00000 0.00054 -0.00014 0.00040 -2.15132 D174 1.73415 0.00000 0.00035 0.00003 0.00038 1.73453 D175 -0.29839 0.00001 0.00036 0.00001 0.00037 -0.29803 D176 -2.50347 -0.00001 0.00033 0.00001 0.00034 -2.50313 D177 2.72748 -0.00000 -0.00030 -0.00007 -0.00037 2.72711 D178 0.67871 -0.00001 -0.00034 -0.00008 -0.00043 0.67828 D179 -1.47987 -0.00002 -0.00035 -0.00007 -0.00042 -1.48029 D180 -2.06940 0.00002 -0.00074 0.00000 -0.00074 -2.07013 D181 -0.00123 0.00001 -0.00077 -0.00001 -0.00078 -0.00201 D182 2.12314 0.00003 -0.00072 -0.00002 -0.00074 2.12240 D183 2.74273 0.00001 0.00021 0.00008 0.00029 2.74302 D184 0.50872 0.00000 0.00022 0.00009 0.00031 0.50903 D185 -1.69897 0.00002 0.00024 0.00008 0.00032 -1.69864 D186 -1.56027 -0.00001 -0.00055 -0.00010 -0.00065 -1.56092 D187 0.66638 -0.00000 -0.00052 -0.00011 -0.00063 0.66574 D188 2.87826 -0.00001 -0.00053 -0.00011 -0.00063 2.87762 D189 1.25637 -0.00001 0.00013 0.00001 0.00014 1.25651 D190 -0.99262 -0.00002 0.00014 0.00001 0.00015 -0.99246 D191 -2.84444 0.00004 0.00018 0.00000 0.00018 -2.84426 D192 -0.64765 -0.00001 0.00001 -0.00012 -0.00011 -0.64776 D193 -2.92566 0.00004 0.00006 -0.00009 -0.00004 -2.92570 D194 1.49463 -0.00006 -0.00006 -0.00008 -0.00014 1.49449 D195 -3.04366 0.00005 0.00008 -0.00004 0.00004 -3.04362 D196 -1.17569 0.00006 0.00006 -0.00005 0.00002 -1.17567 D197 1.03789 0.00006 0.00005 -0.00005 0.00001 1.03790 D198 1.72293 0.00002 0.00041 0.00008 0.00049 1.72343 D199 -0.56489 0.00001 0.00044 0.00009 0.00053 -0.56436 D200 -2.75622 0.00000 0.00039 0.00010 0.00049 -2.75574 D201 2.73446 0.00005 0.00108 0.00009 0.00117 2.73563 D202 0.46372 0.00010 0.00108 0.00011 0.00119 0.46491 D203 -1.75600 0.00002 0.00102 0.00009 0.00111 -1.75490 D204 -2.66234 0.00006 0.00023 0.00007 0.00030 -2.66203 D205 -0.45529 0.00007 0.00025 0.00006 0.00032 -0.45497 D206 1.71486 0.00004 0.00030 0.00007 0.00038 1.71523 D207 -3.03067 -0.00000 0.00025 -0.00002 0.00024 -3.03043 D208 -0.82142 -0.00004 0.00024 0.00000 0.00025 -0.82117 D209 1.46301 0.00005 0.00030 0.00001 0.00031 1.46332 Item Value Threshold Converged? Maximum Force 0.000120 0.002500 YES RMS Force 0.000021 0.001667 YES Maximum Displacement 0.005865 0.010000 YES RMS Displacement 0.000828 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,27) 1.088 -DE/DX = 0.0 ! ! R2 R(2,28) 1.0797 -DE/DX = 0.0 ! ! R3 R(3,32) 1.0861 -DE/DX = 0.0 ! ! R4 R(4,33) 1.0832 -DE/DX = 0.0 ! ! R5 R(5,34) 1.0847 -DE/DX = 0.0 ! ! R6 R(6,37) 1.1066 -DE/DX = 0.0 ! ! R7 R(7,37) 1.1041 -DE/DX = 0.0 ! ! R8 R(8,38) 1.0994 -DE/DX = 0.0 ! ! R9 R(9,39) 1.1007 -DE/DX = 0.0 ! ! R10 R(10,40) 1.0951 -DE/DX = 0.0 ! ! R11 R(11,41) 1.0982 -DE/DX = 0.0 ! ! R12 R(12,42) 1.0936 -DE/DX = 0.0 ! ! R13 R(13,43) 1.099 -DE/DX = 0.0 ! ! R14 R(14,44) 1.0933 -DE/DX = 0.0 ! ! R15 R(15,45) 1.0947 -DE/DX = 0.0 ! ! R16 R(16,46) 1.0932 -DE/DX = 0.0 ! ! R17 R(17,46) 1.095 -DE/DX = 0.0 ! ! R18 R(18,47) 1.0926 -DE/DX = 0.0 ! ! R19 R(19,47) 1.0928 -DE/DX = 0.0 ! ! R20 R(20,53) 1.0109 -DE/DX = 0.0 ! ! R21 R(21,53) 1.0183 -DE/DX = 0.0 ! ! R22 R(22,54) 1.0111 -DE/DX = 0.0 ! ! R23 R(23,54) 1.0096 -DE/DX = 0.0 ! ! R24 R(24,65) 0.98 -DE/DX = 0.0 ! ! R25 R(25,66) 0.9781 -DE/DX = 0.0 ! ! R26 R(26,67) 0.9864 -DE/DX = 0.0 ! ! R27 R(27,48) 1.3409 -DE/DX = 0.0 ! ! R28 R(27,49) 1.3391 -DE/DX = 0.0 ! ! R29 R(28,50) 1.3046 -DE/DX = 0.0 ! ! R30 R(28,51) 1.3887 -DE/DX = 0.0 ! ! R31 R(29,30) 1.3934 -DE/DX = 0.0 ! ! R32 R(29,31) 1.4145 -DE/DX = 0.0 ! ! R33 R(29,50) 1.3874 -DE/DX = 0.0 ! ! R34 R(30,48) 1.3349 -DE/DX = 0.0 ! ! R35 R(30,51) 1.3945 -DE/DX = 0.0 ! ! R36 R(31,49) 1.3499 -DE/DX = 0.0 ! ! R37 R(31,53) 1.3513 -DE/DX = 0.0 ! ! R38 R(32,33) 1.338 -DE/DX = 0.0 ! ! R39 R(32,37) 1.5114 -DE/DX = 0.0 ! ! R40 R(33,52) 1.4024 -DE/DX = 0.0 ! ! R41 R(34,35) 1.352 -DE/DX = 0.0 ! ! R42 R(34,52) 1.3759 -DE/DX = 0.0 ! ! R43 R(35,36) 1.4828 -DE/DX = 0.0 ! ! R44 R(35,37) 1.52 -DE/DX = 0.0 ! ! R45 R(36,54) 1.3812 -DE/DX = 0.0 ! ! R46 R(36,59) 1.231 -DE/DX = 0.0 ! ! R47 R(38,40) 1.5524 -DE/DX = 0.0 ! ! R48 R(38,42) 1.5397 -DE/DX = 0.0 ! ! R49 R(38,65) 1.4044 -DE/DX = 0.0 ! ! R50 R(39,41) 1.546 -DE/DX = 0.0 ! ! R51 R(39,43) 1.537 -DE/DX = 0.0 ! ! R52 R(39,66) 1.408 -DE/DX = 0.0 ! ! R53 R(40,44) 1.5322 -DE/DX = 0.0 ! ! R54 R(40,68) 1.4317 -DE/DX = 0.0 ! ! R55 R(41,45) 1.5586 -DE/DX = 0.0 ! ! R56 R(41,67) 1.4136 -DE/DX = 0.0 ! ! R57 R(42,46) 1.5286 -DE/DX = 0.0 ! ! R58 R(42,63) 1.4494 -DE/DX = 0.0 ! ! R59 R(43,47) 1.5174 -DE/DX = 0.0 ! ! R60 R(43,64) 1.4257 -DE/DX = 0.0 ! ! R61 R(44,51) 1.4337 -DE/DX = 0.0 ! ! R62 R(44,63) 1.4399 -DE/DX = 0.0 ! ! R63 R(45,52) 1.4427 -DE/DX = 0.0 ! ! R64 R(45,64) 1.4368 -DE/DX = 0.0 ! ! R65 R(46,69) 1.4386 -DE/DX = 0.0 ! ! R66 R(47,70) 1.4556 -DE/DX = 0.0 ! ! R67 R(55,72) 1.6012 -DE/DX = 0.0 ! ! R68 R(55,75) 0.9723 -DE/DX = 0.0 ! ! R69 R(56,72) 1.6065 -DE/DX = 0.0 ! ! R70 R(56,76) 0.9724 -DE/DX = 0.0 ! ! R71 R(57,73) 1.593 -DE/DX = 0.0 ! ! R72 R(57,77) 0.9832 -DE/DX = 0.0 ! ! R73 R(58,74) 1.6009 -DE/DX = 0.0 ! ! R74 R(58,78) 0.9718 -DE/DX = 0.0 ! ! R75 R(60,72) 1.4876 -DE/DX = 0.0 ! ! R76 R(61,73) 1.4878 -DE/DX = 0.0 ! ! R77 R(62,74) 1.475 -DE/DX = 0.0 ! ! R78 R(68,72) 1.6015 -DE/DX = 0.0001 ! ! R79 R(69,73) 1.6127 -DE/DX = 0.0 ! ! R80 R(70,74) 1.5884 -DE/DX = 0.0 ! ! R81 R(71,73) 1.6067 -DE/DX = 0.0001 ! ! R82 R(71,74) 1.658 -DE/DX = 0.0 ! ! A1 A(1,27,48) 115.7422 -DE/DX = 0.0 ! ! A2 A(1,27,49) 115.3661 -DE/DX = 0.0 ! ! A3 A(48,27,49) 128.8867 -DE/DX = 0.0 ! ! A4 A(2,28,50) 124.398 -DE/DX = 0.0 ! ! A5 A(2,28,51) 122.2557 -DE/DX = 0.0 ! ! A6 A(50,28,51) 113.3382 -DE/DX = 0.0 ! ! A7 A(30,29,31) 116.3051 -DE/DX = 0.0 ! ! A8 A(30,29,50) 110.7517 -DE/DX = 0.0 ! ! A9 A(31,29,50) 132.8643 -DE/DX = 0.0 ! ! A10 A(29,30,48) 127.1652 -DE/DX = 0.0 ! ! A11 A(29,30,51) 105.1838 -DE/DX = 0.0 ! ! A12 A(48,30,51) 127.6501 -DE/DX = 0.0 ! ! A13 A(29,31,49) 117.9005 -DE/DX = 0.0 ! ! A14 A(29,31,53) 122.8537 -DE/DX = 0.0 ! ! A15 A(49,31,53) 119.2444 -DE/DX = 0.0 ! ! A16 A(3,32,33) 118.3646 -DE/DX = 0.0 ! ! A17 A(3,32,37) 118.3124 -DE/DX = 0.0 ! ! A18 A(33,32,37) 123.3183 -DE/DX = 0.0 ! ! A19 A(4,33,32) 122.3506 -DE/DX = 0.0 ! ! A20 A(4,33,52) 114.951 -DE/DX = 0.0 ! ! A21 A(32,33,52) 122.6812 -DE/DX = 0.0 ! ! A22 A(5,34,35) 119.2206 -DE/DX = 0.0 ! ! A23 A(5,34,52) 116.6662 -DE/DX = 0.0 ! ! A24 A(35,34,52) 124.1122 -DE/DX = 0.0 ! ! A25 A(34,35,36) 115.9838 -DE/DX = 0.0 ! ! A26 A(34,35,37) 121.7111 -DE/DX = 0.0 ! ! A27 A(36,35,37) 122.3019 -DE/DX = 0.0 ! ! A28 A(35,36,54) 115.5717 -DE/DX = 0.0 ! ! A29 A(35,36,59) 123.717 -DE/DX = 0.0 ! ! A30 A(54,36,59) 120.6787 -DE/DX = 0.0 ! ! A31 A(6,37,7) 104.793 -DE/DX = 0.0 ! ! A32 A(6,37,32) 109.262 -DE/DX = 0.0 ! ! A33 A(6,37,35) 111.085 -DE/DX = 0.0 ! ! A34 A(7,37,32) 110.3536 -DE/DX = 0.0 ! ! A35 A(7,37,35) 110.8844 -DE/DX = 0.0 ! ! A36 A(32,37,35) 110.3281 -DE/DX = 0.0 ! ! A37 A(8,38,40) 110.7955 -DE/DX = 0.0 ! ! A38 A(8,38,42) 111.6059 -DE/DX = 0.0 ! ! A39 A(8,38,65) 111.5076 -DE/DX = 0.0 ! ! A40 A(40,38,42) 101.6753 -DE/DX = 0.0 ! ! A41 A(40,38,65) 112.4865 -DE/DX = 0.0 ! ! A42 A(42,38,65) 108.3641 -DE/DX = 0.0 ! ! A43 A(9,39,41) 108.9055 -DE/DX = 0.0 ! ! A44 A(9,39,43) 109.085 -DE/DX = 0.0 ! ! A45 A(9,39,66) 108.4665 -DE/DX = 0.0 ! ! A46 A(41,39,43) 101.0665 -DE/DX = 0.0 ! ! A47 A(41,39,66) 113.7177 -DE/DX = 0.0 ! ! A48 A(43,39,66) 115.2839 -DE/DX = 0.0 ! ! A49 A(10,40,38) 110.0594 -DE/DX = 0.0 ! ! A50 A(10,40,44) 110.9819 -DE/DX = 0.0 ! ! A51 A(10,40,68) 108.653 -DE/DX = 0.0 ! ! A52 A(38,40,44) 102.9239 -DE/DX = 0.0 ! ! A53 A(38,40,68) 116.0338 -DE/DX = 0.0 ! ! A54 A(44,40,68) 108.0587 -DE/DX = 0.0 ! ! A55 A(11,41,39) 112.6038 -DE/DX = 0.0 ! ! A56 A(11,41,45) 111.369 -DE/DX = 0.0 ! ! A57 A(11,41,67) 111.2765 -DE/DX = 0.0 ! ! A58 A(39,41,45) 103.2986 -DE/DX = 0.0 ! ! A59 A(39,41,67) 110.4959 -DE/DX = 0.0 ! ! A60 A(45,41,67) 107.4102 -DE/DX = 0.0 ! ! A61 A(12,42,38) 109.134 -DE/DX = 0.0 ! ! A62 A(12,42,46) 110.1943 -DE/DX = 0.0 ! ! A63 A(12,42,63) 108.2472 -DE/DX = 0.0 ! ! A64 A(38,42,46) 113.7736 -DE/DX = 0.0 ! ! A65 A(38,42,63) 106.4094 -DE/DX = 0.0 ! ! A66 A(46,42,63) 108.8837 -DE/DX = 0.0 ! ! A67 A(13,43,39) 108.5503 -DE/DX = 0.0 ! ! A68 A(13,43,47) 109.4663 -DE/DX = 0.0 ! ! A69 A(13,43,64) 110.4949 -DE/DX = 0.0 ! ! A70 A(39,43,47) 113.6 -DE/DX = 0.0 ! ! A71 A(39,43,64) 103.946 -DE/DX = 0.0 ! ! A72 A(47,43,64) 110.6592 -DE/DX = 0.0 ! ! A73 A(14,44,40) 110.395 -DE/DX = 0.0 ! ! A74 A(14,44,51) 107.284 -DE/DX = 0.0 ! ! A75 A(14,44,63) 110.066 -DE/DX = 0.0 ! ! A76 A(40,44,51) 115.9013 -DE/DX = 0.0 ! ! A77 A(40,44,63) 103.8271 -DE/DX = 0.0 ! ! A78 A(51,44,63) 109.2995 -DE/DX = 0.0 ! ! A79 A(15,45,41) 107.6399 -DE/DX = 0.0 ! ! A80 A(15,45,52) 106.9952 -DE/DX = 0.0 ! ! A81 A(15,45,64) 110.2634 -DE/DX = 0.0 ! ! A82 A(41,45,52) 116.4273 -DE/DX = 0.0 ! ! A83 A(41,45,64) 106.4147 -DE/DX = 0.0 ! ! A84 A(52,45,64) 109.0524 -DE/DX = 0.0 ! ! A85 A(16,46,17) 109.0748 -DE/DX = 0.0 ! ! A86 A(16,46,42) 109.8035 -DE/DX = 0.0 ! ! A87 A(16,46,69) 105.7779 -DE/DX = 0.0 ! ! A88 A(17,46,42) 111.7526 -DE/DX = 0.0 ! ! A89 A(17,46,69) 109.4566 -DE/DX = 0.0 ! ! A90 A(42,46,69) 110.7877 -DE/DX = 0.0 ! ! A91 A(18,47,19) 109.5991 -DE/DX = 0.0 ! ! A92 A(18,47,43) 110.179 -DE/DX = 0.0 ! ! A93 A(18,47,70) 106.6664 -DE/DX = 0.0 ! ! A94 A(19,47,43) 110.3197 -DE/DX = 0.0 ! ! A95 A(19,47,70) 109.4574 -DE/DX = 0.0 ! ! A96 A(43,47,70) 110.5466 -DE/DX = 0.0 ! ! A97 A(27,48,30) 110.8631 -DE/DX = 0.0 ! ! A98 A(27,49,31) 118.7891 -DE/DX = 0.0 ! ! A99 A(28,50,29) 104.9819 -DE/DX = 0.0 ! ! A100 A(28,51,30) 105.7328 -DE/DX = 0.0 ! ! A101 A(28,51,44) 128.0718 -DE/DX = 0.0 ! ! A102 A(30,51,44) 124.6428 -DE/DX = 0.0 ! ! A103 A(33,52,34) 117.8282 -DE/DX = 0.0 ! ! A104 A(33,52,45) 121.0479 -DE/DX = 0.0 ! ! A105 A(34,52,45) 121.0916 -DE/DX = 0.0 ! ! A106 A(20,53,21) 117.9598 -DE/DX = 0.0 ! ! A107 A(20,53,31) 116.2455 -DE/DX = 0.0 ! ! A108 A(21,53,31) 119.1425 -DE/DX = 0.0 ! ! A109 A(22,54,23) 116.5533 -DE/DX = 0.0 ! ! A110 A(22,54,36) 115.1123 -DE/DX = 0.0 ! ! A111 A(23,54,36) 120.8919 -DE/DX = 0.0 ! ! A112 A(72,55,75) 111.3997 -DE/DX = 0.0 ! ! A113 A(72,56,76) 112.0425 -DE/DX = 0.0 ! ! A114 A(73,57,77) 108.3815 -DE/DX = 0.0 ! ! A115 A(74,58,78) 110.9007 -DE/DX = 0.0 ! ! A116 A(42,63,44) 111.3584 -DE/DX = 0.0 ! ! A117 A(43,64,45) 108.8442 -DE/DX = 0.0 ! ! A118 A(24,65,38) 106.4862 -DE/DX = 0.0 ! ! A119 A(25,66,39) 109.3472 -DE/DX = 0.0 ! ! A120 A(26,67,41) 109.6592 -DE/DX = 0.0001 ! ! A121 A(40,68,72) 122.4074 -DE/DX = 0.0 ! ! A122 A(46,69,73) 120.5524 -DE/DX = 0.0001 ! ! A123 A(47,70,74) 120.9999 -DE/DX = 0.0001 ! ! A124 A(73,71,74) 126.4312 -DE/DX = 0.0001 ! ! A125 A(55,72,56) 103.7502 -DE/DX = 0.0 ! ! A126 A(55,72,60) 115.3419 -DE/DX = 0.0 ! ! A127 A(55,72,68) 102.0378 -DE/DX = 0.0 ! ! A128 A(56,72,60) 116.023 -DE/DX = 0.0 ! ! A129 A(56,72,68) 101.7973 -DE/DX = 0.0 ! ! A130 A(60,72,68) 115.8732 -DE/DX = 0.0 ! ! A131 A(57,73,61) 117.5892 -DE/DX = 0.0 ! ! A132 A(57,73,69) 106.4597 -DE/DX = 0.0 ! ! A133 A(57,73,71) 98.8696 -DE/DX = 0.0 ! ! A134 A(61,73,69) 113.7053 -DE/DX = 0.0 ! ! A135 A(61,73,71) 115.5556 -DE/DX = 0.0 ! ! A136 A(69,73,71) 102.6566 -DE/DX = -0.0001 ! ! A137 A(58,74,62) 118.4026 -DE/DX = 0.0 ! ! A138 A(58,74,70) 99.4634 -DE/DX = -0.0001 ! ! A139 A(58,74,71) 99.7071 -DE/DX = 0.0 ! ! A140 A(62,74,70) 119.0469 -DE/DX = 0.0 ! ! A141 A(62,74,71) 112.8771 -DE/DX = 0.0 ! ! A142 A(70,74,71) 104.6111 -DE/DX = 0.0001 ! ! D1 D(1,27,48,30) 179.0526 -DE/DX = 0.0 ! ! D2 D(49,27,48,30) -1.8093 -DE/DX = 0.0 ! ! D3 D(1,27,49,31) -179.9704 -DE/DX = 0.0 ! ! D4 D(48,27,49,31) 0.8888 -DE/DX = 0.0 ! ! D5 D(2,28,50,29) -177.8889 -DE/DX = 0.0 ! ! D6 D(51,28,50,29) 1.0907 -DE/DX = 0.0 ! ! D7 D(2,28,51,30) 177.9097 -DE/DX = 0.0 ! ! D8 D(2,28,51,44) 11.776 -DE/DX = 0.0 ! ! D9 D(50,28,51,30) -1.0947 -DE/DX = 0.0 ! ! D10 D(50,28,51,44) -167.2284 -DE/DX = 0.0 ! ! D11 D(31,29,30,48) 2.5098 -DE/DX = 0.0 ! ! D12 D(31,29,30,51) -177.158 -DE/DX = 0.0 ! ! D13 D(50,29,30,48) 179.6992 -DE/DX = 0.0 ! ! D14 D(50,29,30,51) 0.0314 -DE/DX = 0.0 ! ! D15 D(30,29,31,49) -3.3173 -DE/DX = 0.0 ! ! D16 D(30,29,31,53) 177.1292 -DE/DX = 0.0 ! ! D17 D(50,29,31,49) -179.7307 -DE/DX = 0.0 ! ! D18 D(50,29,31,53) 0.7158 -DE/DX = 0.0 ! ! D19 D(30,29,50,28) -0.6755 -DE/DX = 0.0 ! ! D20 D(31,29,50,28) 175.8864 -DE/DX = 0.0 ! ! D21 D(29,30,48,27) -0.037 -DE/DX = 0.0 ! ! D22 D(51,30,48,27) 179.558 -DE/DX = 0.0 ! ! D23 D(29,30,51,28) 0.5884 -DE/DX = 0.0 ! ! D24 D(29,30,51,44) 167.3312 -DE/DX = 0.0 ! ! D25 D(48,30,51,28) -179.0772 -DE/DX = 0.0 ! ! D26 D(48,30,51,44) -12.3344 -DE/DX = 0.0 ! ! D27 D(29,31,49,27) 1.8678 -DE/DX = 0.0 ! ! D28 D(53,31,49,27) -178.562 -DE/DX = 0.0 ! ! D29 D(29,31,53,20) -170.4502 -DE/DX = 0.0 ! ! D30 D(29,31,53,21) -19.5923 -DE/DX = 0.0 ! ! D31 D(49,31,53,20) 10.002 -DE/DX = 0.0 ! ! D32 D(49,31,53,21) 160.8599 -DE/DX = 0.0 ! ! D33 D(3,32,33,4) 1.021 -DE/DX = 0.0 ! ! D34 D(3,32,33,52) 179.4371 -DE/DX = 0.0 ! ! D35 D(37,32,33,4) -178.176 -DE/DX = 0.0 ! ! D36 D(37,32,33,52) 0.24 -DE/DX = 0.0 ! ! D37 D(3,32,37,6) -55.8708 -DE/DX = 0.0 ! ! D38 D(3,32,37,7) 58.845 -DE/DX = 0.0 ! ! D39 D(3,32,37,35) -178.2729 -DE/DX = 0.0 ! ! D40 D(33,32,37,6) 123.3266 -DE/DX = 0.0 ! ! D41 D(33,32,37,7) -121.9576 -DE/DX = 0.0 ! ! D42 D(33,32,37,35) 0.9245 -DE/DX = 0.0 ! ! D43 D(4,33,52,34) 177.1706 -DE/DX = 0.0 ! ! D44 D(4,33,52,45) -4.8754 -DE/DX = 0.0 ! ! D45 D(32,33,52,34) -1.3535 -DE/DX = 0.0 ! ! D46 D(32,33,52,45) 176.6004 -DE/DX = 0.0 ! ! D47 D(5,34,35,36) -0.1981 -DE/DX = 0.0 ! ! D48 D(5,34,35,37) -179.5667 -DE/DX = 0.0 ! ! D49 D(52,34,35,36) 179.426 -DE/DX = 0.0 ! ! D50 D(52,34,35,37) 0.0574 -DE/DX = 0.0 ! ! D51 D(5,34,52,33) -179.1637 -DE/DX = 0.0 ! ! D52 D(5,34,52,45) 2.8833 -DE/DX = 0.0 ! ! D53 D(35,34,52,33) 1.2034 -DE/DX = 0.0 ! ! D54 D(35,34,52,45) -176.7496 -DE/DX = 0.0 ! ! D55 D(34,35,36,54) 179.5053 -DE/DX = 0.0 ! ! D56 D(34,35,36,59) -2.5634 -DE/DX = 0.0 ! ! D57 D(37,35,36,54) -1.1302 -DE/DX = 0.0 ! ! D58 D(37,35,36,59) 176.8011 -DE/DX = 0.0 ! ! D59 D(34,35,37,6) -122.3916 -DE/DX = 0.0 ! ! D60 D(34,35,37,7) 121.5042 -DE/DX = 0.0 ! ! D61 D(34,35,37,32) -1.0672 -DE/DX = 0.0 ! ! D62 D(36,35,37,6) 58.2799 -DE/DX = 0.0 ! ! D63 D(36,35,37,7) -57.8243 -DE/DX = 0.0 ! ! D64 D(36,35,37,32) 179.6043 -DE/DX = 0.0 ! ! D65 D(35,36,54,22) -170.0543 -DE/DX = 0.0 ! ! D66 D(35,36,54,23) -21.2139 -DE/DX = 0.0 ! ! D67 D(59,36,54,22) 11.9465 -DE/DX = 0.0 ! ! D68 D(59,36,54,23) 160.7869 -DE/DX = 0.0 ! ! D69 D(8,38,40,10) -35.6004 -DE/DX = 0.0 ! ! D70 D(8,38,40,44) -153.9529 -DE/DX = 0.0 ! ! D71 D(8,38,40,68) 88.2689 -DE/DX = 0.0 ! ! D72 D(42,38,40,10) 83.1293 -DE/DX = 0.0 ! ! D73 D(42,38,40,44) -35.2233 -DE/DX = 0.0 ! ! D74 D(42,38,40,68) -153.0014 -DE/DX = 0.0 ! ! D75 D(65,38,40,10) -161.1668 -DE/DX = 0.0 ! ! D76 D(65,38,40,44) 80.4806 -DE/DX = 0.0 ! ! D77 D(65,38,40,68) -37.2975 -DE/DX = 0.0 ! ! D78 D(8,38,42,12) -102.2593 -DE/DX = 0.0 ! ! D79 D(8,38,42,46) 21.252 -DE/DX = 0.0 ! ! D80 D(8,38,42,63) 141.1461 -DE/DX = 0.0 ! ! D81 D(40,38,42,12) 139.5914 -DE/DX = 0.0 ! ! D82 D(40,38,42,46) -96.8973 -DE/DX = 0.0 ! ! D83 D(40,38,42,63) 22.9968 -DE/DX = 0.0 ! ! D84 D(65,38,42,12) 20.8995 -DE/DX = 0.0 ! ! D85 D(65,38,42,46) 144.4107 -DE/DX = 0.0 ! ! D86 D(65,38,42,63) -95.6951 -DE/DX = 0.0 ! ! D87 D(8,38,65,24) -47.2573 -DE/DX = 0.0 ! ! D88 D(40,38,65,24) 77.9211 -DE/DX = 0.0 ! ! D89 D(42,38,65,24) -170.4755 -DE/DX = 0.0 ! ! D90 D(9,39,41,11) 34.709 -DE/DX = 0.0 ! ! D91 D(9,39,41,45) -85.5543 -DE/DX = 0.0 ! ! D92 D(9,39,41,67) 159.8264 -DE/DX = 0.0 ! ! D93 D(43,39,41,11) 149.4898 -DE/DX = 0.0 ! ! D94 D(43,39,41,45) 29.2265 -DE/DX = 0.0 ! ! D95 D(43,39,41,67) -85.3928 -DE/DX = 0.0 ! ! D96 D(66,39,41,11) -86.3664 -DE/DX = 0.0 ! ! D97 D(66,39,41,45) 153.3703 -DE/DX = 0.0 ! ! D98 D(66,39,41,67) 38.751 -DE/DX = 0.0 ! ! D99 D(9,39,43,13) -168.1017 -DE/DX = 0.0 ! ! D100 D(9,39,43,47) -46.0824 -DE/DX = 0.0 ! ! D101 D(9,39,43,64) 74.2619 -DE/DX = 0.0 ! ! D102 D(41,39,43,13) 77.2517 -DE/DX = 0.0 ! ! D103 D(41,39,43,47) -160.729 -DE/DX = 0.0 ! ! D104 D(41,39,43,64) -40.3847 -DE/DX = 0.0 ! ! D105 D(66,39,43,13) -45.818 -DE/DX = 0.0 ! ! D106 D(66,39,43,47) 76.2013 -DE/DX = 0.0 ! ! D107 D(66,39,43,64) -163.4544 -DE/DX = 0.0 ! ! D108 D(9,39,66,25) 128.8219 -DE/DX = -0.0001 ! ! D109 D(41,39,66,25) -109.8575 -DE/DX = -0.0001 ! ! D110 D(43,39,66,25) 6.2074 -DE/DX = -0.0001 ! ! D111 D(10,40,44,14) 159.5923 -DE/DX = 0.0 ! ! D112 D(10,40,44,51) 37.3892 -DE/DX = 0.0 ! ! D113 D(10,40,44,63) -82.4719 -DE/DX = 0.0 ! ! D114 D(38,40,44,14) -82.7038 -DE/DX = 0.0 ! ! D115 D(38,40,44,51) 155.0931 -DE/DX = 0.0 ! ! D116 D(38,40,44,63) 35.232 -DE/DX = 0.0 ! ! D117 D(68,40,44,14) 40.5576 -DE/DX = 0.0 ! ! D118 D(68,40,44,51) -81.6455 -DE/DX = 0.0 ! ! D119 D(68,40,44,63) 158.4935 -DE/DX = 0.0 ! ! D120 D(10,40,68,72) 71.2358 -DE/DX = 0.0 ! ! D121 D(38,40,68,72) -53.3597 -DE/DX = 0.0 ! ! D122 D(44,40,68,72) -168.2621 -DE/DX = 0.0 ! ! D123 D(11,41,45,15) 111.6146 -DE/DX = 0.0 ! ! D124 D(11,41,45,52) -8.4213 -DE/DX = 0.0 ! ! D125 D(11,41,45,64) -130.1858 -DE/DX = 0.0 ! ! D126 D(39,41,45,15) -127.2819 -DE/DX = 0.0 ! ! D127 D(39,41,45,52) 112.6821 -DE/DX = 0.0 ! ! D128 D(39,41,45,64) -9.0823 -DE/DX = 0.0 ! ! D129 D(67,41,45,15) -10.4624 -DE/DX = 0.0 ! ! D130 D(67,41,45,52) -130.4983 -DE/DX = 0.0 ! ! D131 D(67,41,45,64) 107.7372 -DE/DX = 0.0 ! ! D132 D(11,41,67,26) 86.473 -DE/DX = 0.0 ! ! D133 D(39,41,67,26) -39.3942 -DE/DX = 0.0 ! ! D134 D(45,41,67,26) -151.3924 -DE/DX = 0.0 ! ! D135 D(12,42,46,16) 54.6618 -DE/DX = 0.0 ! ! D136 D(12,42,46,17) 175.8369 -DE/DX = 0.0 ! ! D137 D(12,42,46,69) -61.8142 -DE/DX = 0.0 ! ! D138 D(38,42,46,16) -68.271 -DE/DX = 0.0 ! ! D139 D(38,42,46,17) 52.9041 -DE/DX = 0.0 ! ! D140 D(38,42,46,69) 175.2531 -DE/DX = 0.0 ! ! D141 D(63,42,46,16) 173.244 -DE/DX = 0.0 ! ! D142 D(63,42,46,17) -65.581 -DE/DX = 0.0 ! ! D143 D(63,42,46,69) 56.768 -DE/DX = 0.0 ! ! D144 D(12,42,63,44) -118.4098 -DE/DX = 0.0 ! ! D145 D(38,42,63,44) -1.2237 -DE/DX = 0.0 ! ! D146 D(46,42,63,44) 121.7928 -DE/DX = 0.0 ! ! D147 D(13,43,47,18) -154.8847 -DE/DX = 0.0 ! ! D148 D(13,43,47,19) 83.972 -DE/DX = 0.0 ! ! D149 D(13,43,47,70) -37.2353 -DE/DX = 0.0 ! ! D150 D(39,43,47,18) 83.6056 -DE/DX = 0.0 ! ! D151 D(39,43,47,19) -37.5376 -DE/DX = 0.0001 ! ! D152 D(39,43,47,70) -158.745 -DE/DX = 0.0 ! ! D153 D(64,43,47,18) -32.8696 -DE/DX = 0.0 ! ! D154 D(64,43,47,19) -154.0128 -DE/DX = 0.0 ! ! D155 D(64,43,47,70) 84.7798 -DE/DX = 0.0 ! ! D156 D(13,43,64,45) -79.6413 -DE/DX = 0.0 ! ! D157 D(39,43,64,45) 36.6394 -DE/DX = 0.0 ! ! D158 D(47,43,64,45) 158.9488 -DE/DX = 0.0 ! ! D159 D(14,44,51,28) -171.8891 -DE/DX = 0.0 ! ! D160 D(14,44,51,30) 24.3942 -DE/DX = 0.0 ! ! D161 D(40,44,51,28) -48.0525 -DE/DX = 0.0 ! ! D162 D(40,44,51,30) 148.2309 -DE/DX = 0.0 ! ! D163 D(63,44,51,28) 68.7908 -DE/DX = 0.0 ! ! D164 D(63,44,51,30) -94.9258 -DE/DX = 0.0 ! ! D165 D(14,44,63,42) 96.5757 -DE/DX = 0.0 ! ! D166 D(40,44,63,42) -21.5877 -DE/DX = 0.0 ! ! D167 D(51,44,63,42) -145.8398 -DE/DX = 0.0 ! ! D168 D(15,45,52,33) 178.0835 -DE/DX = 0.0 ! ! D169 D(15,45,52,34) -4.0295 -DE/DX = 0.0 ! ! D170 D(41,45,52,33) -61.5353 -DE/DX = 0.0 ! ! D171 D(41,45,52,34) 116.3517 -DE/DX = 0.0 ! ! D172 D(64,45,52,33) 58.8287 -DE/DX = 0.0 ! ! D173 D(64,45,52,34) -123.2843 -DE/DX = 0.0 ! ! D174 D(15,45,64,43) 99.3595 -DE/DX = 0.0 ! ! D175 D(41,45,64,43) -17.0965 -DE/DX = 0.0 ! ! D176 D(52,45,64,43) -143.4384 -DE/DX = 0.0 ! ! D177 D(16,46,69,73) 156.2733 -DE/DX = 0.0 ! ! D178 D(17,46,69,73) 38.8873 -DE/DX = 0.0 ! ! D179 D(42,46,69,73) -84.7904 -DE/DX = 0.0 ! ! D180 D(18,47,70,74) -118.5677 -DE/DX = 0.0 ! ! D181 D(19,47,70,74) -0.0703 -DE/DX = 0.0 ! ! D182 D(43,47,70,74) 121.6469 -DE/DX = 0.0 ! ! D183 D(75,55,72,56) 157.1471 -DE/DX = 0.0 ! ! D184 D(75,55,72,60) 29.1473 -DE/DX = 0.0 ! ! D185 D(75,55,72,68) -97.3435 -DE/DX = 0.0 ! ! D186 D(76,56,72,55) -89.3967 -DE/DX = 0.0 ! ! D187 D(76,56,72,60) 38.1806 -DE/DX = 0.0 ! ! D188 D(76,56,72,68) 164.9121 -DE/DX = 0.0 ! ! D189 D(77,57,73,61) 71.9845 -DE/DX = 0.0 ! ! D190 D(77,57,73,69) -56.8727 -DE/DX = 0.0 ! ! D191 D(77,57,73,71) -162.9742 -DE/DX = 0.0 ! ! D192 D(78,58,74,62) -37.1075 -DE/DX = 0.0 ! ! D193 D(78,58,74,70) -167.6279 -DE/DX = 0.0 ! ! D194 D(78,58,74,71) 85.6359 -DE/DX = -0.0001 ! ! D195 D(40,68,72,55) -174.3888 -DE/DX = 0.0001 ! ! D196 D(40,68,72,56) -67.3621 -DE/DX = 0.0001 ! ! D197 D(40,68,72,60) 59.4669 -DE/DX = 0.0001 ! ! D198 D(46,69,73,57) 98.7168 -DE/DX = 0.0 ! ! D199 D(46,69,73,61) -32.3657 -DE/DX = 0.0 ! ! D200 D(46,69,73,71) -157.9199 -DE/DX = 0.0 ! ! D201 D(47,70,74,58) 156.6732 -DE/DX = 0.0001 ! ! D202 D(47,70,74,62) 26.569 -DE/DX = 0.0001 ! ! D203 D(47,70,74,71) -100.6116 -DE/DX = 0.0 ! ! D204 D(74,71,73,57) -152.5406 -DE/DX = 0.0001 ! ! D205 D(74,71,73,61) -26.0862 -DE/DX = 0.0001 ! ! D206 D(74,71,73,69) 98.254 -DE/DX = 0.0 ! ! D207 D(73,71,74,58) -173.6444 -DE/DX = 0.0 ! ! D208 D(73,71,74,62) -47.0639 -DE/DX = 0.0 ! ! D209 D(73,71,74,70) 83.8242 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106471 -4.290333 -4.034690 2 1 0 -1.786924 -0.672332 1.287274 3 1 0 7.456674 0.497471 3.373693 4 1 0 5.237753 0.827585 2.429274 5 1 0 6.105033 -1.572516 -0.899670 6 1 0 9.155169 -0.221143 1.583975 7 1 0 8.584446 -1.647435 2.425015 8 1 0 -5.730587 1.325483 0.947918 9 1 0 2.849737 0.877060 2.562978 10 1 0 -4.031975 -0.320896 1.365054 11 1 0 3.483422 -1.375701 2.011301 12 1 0 -4.895065 1.893036 -1.668277 13 1 0 1.879679 1.160499 -0.320486 14 1 0 -4.389442 -1.404101 -1.476182 15 1 0 4.120556 -0.724738 -0.697374 16 1 0 -4.294076 3.372478 0.208655 17 1 0 -3.178277 2.156122 0.880940 18 1 0 3.280673 3.305549 1.290629 19 1 0 1.536441 3.015443 1.540676 20 1 0 1.875578 -4.386979 -2.044671 21 1 0 1.833164 -3.284272 -0.700717 22 1 0 10.420304 -2.945194 -0.694170 23 1 0 10.273336 -1.877725 0.644880 24 1 0 -7.256365 0.111367 -0.134668 25 1 0 0.407059 0.695067 1.346781 26 1 0 1.301761 -1.563397 0.748400 27 6 0 -1.732114 -3.821938 -3.126854 28 6 0 -1.634303 -1.361807 0.470524 29 6 0 -0.759676 -2.749575 -0.897582 30 6 0 -2.034339 -2.490679 -1.397310 31 6 0 0.058420 -3.600181 -1.677242 32 6 0 7.198420 0.008772 2.438772 33 6 0 5.970454 0.196282 1.941499 34 6 0 6.449415 -1.146491 0.036586 35 6 0 7.712626 -1.394817 0.449640 36 6 0 8.529813 -2.254612 -0.440036 37 6 0 8.250609 -0.834786 1.756314 38 6 0 -5.442871 0.730543 0.069261 39 6 0 2.330313 0.484124 1.675628 40 6 0 -4.661467 -0.540998 0.496453 41 6 0 3.065691 -0.784342 1.185511 42 6 0 -4.398932 1.462484 -0.793893 43 6 0 2.565302 1.436977 0.492732 44 6 0 -3.806271 -0.848254 -0.737130 45 6 0 4.190402 -0.215097 0.268956 46 6 0 -3.625334 2.544208 -0.040181 47 6 0 2.369923 2.900301 0.843332 48 7 0 -2.583519 -2.993152 -2.505443 49 7 0 -0.475562 -4.142044 -2.792322 50 7 0 -0.537463 -2.040138 0.273841 51 7 0 -2.604155 -1.591617 -0.496465 52 7 0 5.545181 -0.381213 0.736371 53 7 0 1.335405 -3.893843 -1.346878 54 7 0 9.822116 -2.494057 -0.015261 55 8 0 -7.095921 -3.208491 1.890689 56 8 0 -5.897375 -1.430995 3.221641 57 8 0 -1.171852 1.546719 -2.329710 58 8 0 1.269228 5.608767 -1.583143 59 8 0 8.103366 -2.768049 -1.474343 60 8 0 -7.765263 -0.711988 1.523212 61 8 0 -0.726034 1.708704 0.262878 62 8 0 0.095213 5.016312 0.709365 63 8 0 -3.466307 0.452404 -1.252817 64 8 0 3.916565 1.186763 0.113151 65 8 0 -6.553453 0.432895 -0.737103 66 8 0 0.980793 0.262602 2.010468 67 8 0 2.214063 -1.567477 0.373314 68 8 0 -5.453823 -1.697663 0.786480 69 8 0 -2.595919 3.108807 -0.871552 70 8 0 2.110098 3.682756 -0.356251 71 8 0 -0.204783 3.603532 -1.467872 72 15 0 -6.667117 -1.666935 1.831434 73 15 0 -1.152069 2.399266 -0.984195 74 15 0 0.776151 4.531892 -0.506106 75 1 0 -7.851257 -3.389341 1.305820 76 1 0 -6.502109 -1.154978 3.931349 77 1 0 -1.925902 0.917268 -2.286853 78 1 0 0.633912 6.340277 -1.657883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811625 0.0299385 0.0251179 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.29202 -77.27882 -77.26937 -19.23204 -19.22909 Alpha occ. eigenvalues -- -19.22720 -19.21386 -19.20933 -19.20912 -19.20850 Alpha occ. eigenvalues -- -19.19846 -19.19757 -19.17016 -19.16072 -19.16014 Alpha occ. eigenvalues -- -19.14597 -19.14524 -19.14167 -19.13055 -19.08525 Alpha occ. eigenvalues -- -14.41586 -14.37422 -14.34967 -14.34789 -14.33713 Alpha occ. eigenvalues -- -14.33151 -14.32294 -10.32028 -10.30144 -10.28561 Alpha occ. eigenvalues -- -10.28416 -10.28336 -10.27731 -10.27651 -10.27288 Alpha occ. eigenvalues -- -10.26757 -10.26526 -10.26153 -10.25176 -10.24709 Alpha occ. eigenvalues -- -10.24452 -10.23956 -10.22136 -10.22000 -10.21976 Alpha occ. eigenvalues -- -10.19616 -10.18297 -10.17576 -6.73684 -6.72248 Alpha occ. eigenvalues -- -6.71389 -4.90088 -4.90053 -4.89896 -4.88696 Alpha occ. eigenvalues -- -4.88609 -4.88455 -4.87823 -4.87733 -4.87585 Alpha occ. eigenvalues -- -1.14562 -1.13283 -1.10962 -1.09982 -1.08234 Alpha occ. eigenvalues -- -1.08034 -1.06496 -1.06066 -1.05449 -1.05076 Alpha occ. eigenvalues -- -1.04956 -1.04181 -1.02812 -1.00860 -1.00696 Alpha occ. eigenvalues -- -1.00436 -0.99305 -0.98113 -0.97973 -0.96431 Alpha occ. eigenvalues -- -0.93766 -0.91190 -0.88186 -0.86099 -0.82546 Alpha occ. eigenvalues -- -0.80941 -0.80827 -0.78464 -0.77024 -0.76622 Alpha occ. eigenvalues -- -0.75621 -0.73574 -0.71148 -0.70433 -0.68213 Alpha occ. eigenvalues -- -0.67216 -0.66115 -0.65525 -0.65227 -0.64235 Alpha occ. eigenvalues -- -0.63805 -0.62122 -0.61161 -0.60810 -0.60313 Alpha occ. eigenvalues -- -0.59393 -0.58691 -0.57751 -0.57166 -0.56840 Alpha occ. eigenvalues -- -0.55796 -0.55430 -0.54892 -0.54357 -0.54255 Alpha occ. eigenvalues -- -0.53500 -0.53006 -0.52260 -0.52085 -0.51783 Alpha occ. eigenvalues -- -0.51099 -0.50346 -0.49994 -0.49785 -0.49723 Alpha occ. eigenvalues -- -0.49332 -0.49123 -0.48359 -0.48253 -0.47712 Alpha occ. eigenvalues -- -0.47191 -0.46955 -0.46612 -0.46230 -0.45946 Alpha occ. eigenvalues -- -0.45273 -0.45107 -0.44545 -0.44060 -0.43731 Alpha occ. eigenvalues -- -0.43476 -0.43469 -0.43086 -0.43015 -0.42497 Alpha occ. eigenvalues -- -0.42168 -0.41626 -0.41382 -0.41241 -0.40838 Alpha occ. eigenvalues -- -0.40455 -0.40216 -0.39927 -0.39652 -0.39211 Alpha occ. eigenvalues -- -0.38901 -0.38705 -0.38197 -0.37872 -0.37779 Alpha occ. eigenvalues -- -0.37288 -0.36872 -0.36708 -0.36562 -0.36369 Alpha occ. eigenvalues -- -0.35975 -0.35833 -0.35148 -0.34361 -0.34257 Alpha occ. eigenvalues -- -0.34013 -0.33843 -0.33179 -0.32990 -0.32855 Alpha occ. eigenvalues -- -0.32065 -0.31512 -0.31390 -0.30996 -0.30451 Alpha occ. eigenvalues -- -0.30011 -0.29476 -0.29242 -0.28157 -0.27227 Alpha occ. eigenvalues -- -0.27068 -0.26458 -0.25995 -0.25444 -0.24907 Alpha occ. eigenvalues -- -0.22939 -0.22282 -0.18352 Alpha virt. eigenvalues -- -0.02838 -0.01359 -0.00779 -0.00089 0.01527 Alpha virt. eigenvalues -- 0.01979 0.03211 0.04093 0.04643 0.05068 Alpha virt. eigenvalues -- 0.05504 0.06861 0.07371 0.07522 0.07972 Alpha virt. eigenvalues -- 0.08294 0.08857 0.08946 0.09114 0.09466 Alpha virt. eigenvalues -- 0.10147 0.10369 0.10720 0.10835 0.11187 Alpha virt. eigenvalues -- 0.11497 0.11594 0.11906 0.12391 0.12691 Alpha virt. eigenvalues -- 0.12711 0.12956 0.13208 0.13809 0.13994 Alpha virt. eigenvalues -- 0.14222 0.14733 0.15235 0.15342 0.15603 Alpha virt. eigenvalues -- 0.15947 0.16252 0.16540 0.16876 0.17103 Alpha virt. eigenvalues -- 0.17677 0.17973 0.18229 0.18549 0.19183 Alpha virt. eigenvalues -- 0.19695 0.20267 0.20309 0.20580 0.21189 Alpha virt. eigenvalues -- 0.21296 0.21483 0.22055 0.22422 0.22875 Alpha virt. eigenvalues -- 0.23832 0.23971 0.24161 0.24629 0.24717 Alpha virt. eigenvalues -- 0.25456 0.25797 0.26370 0.26459 0.26695 Alpha virt. eigenvalues -- 0.27192 0.27696 0.28766 0.29058 0.29694 Alpha virt. eigenvalues -- 0.30451 0.31500 0.31821 0.32321 0.32528 Alpha virt. eigenvalues -- 0.32865 0.33636 0.33979 0.34845 0.35449 Alpha virt. eigenvalues -- 0.35582 0.35993 0.37208 0.37302 0.38871 Alpha virt. eigenvalues -- 0.39464 0.39616 0.39851 0.40330 0.40640 Alpha virt. eigenvalues -- 0.43266 0.43920 0.44595 0.44927 0.45937 Alpha virt. eigenvalues -- 0.47319 0.48673 0.49062 0.49518 0.50396 Alpha virt. eigenvalues -- 0.50818 0.51283 0.51640 0.52532 0.52623 Alpha virt. eigenvalues -- 0.53042 0.53882 0.54251 0.54793 0.54985 Alpha virt. eigenvalues -- 0.55277 0.55861 0.56297 0.56934 0.57395 Alpha virt. eigenvalues -- 0.57492 0.57984 0.58125 0.58479 0.58687 Alpha virt. eigenvalues -- 0.59130 0.59379 0.59678 0.59931 0.60251 Alpha virt. eigenvalues -- 0.61033 0.61391 0.62128 0.62685 0.62954 Alpha virt. eigenvalues -- 0.63151 0.63537 0.64421 0.64569 0.64991 Alpha virt. eigenvalues -- 0.66037 0.66549 0.66800 0.67355 0.67521 Alpha virt. eigenvalues -- 0.67962 0.68049 0.68482 0.69018 0.69434 Alpha virt. eigenvalues -- 0.69723 0.70068 0.70736 0.70883 0.71009 Alpha virt. eigenvalues -- 0.71723 0.72618 0.73030 0.73282 0.73587 Alpha virt. eigenvalues -- 0.73994 0.74355 0.75076 0.75424 0.76231 Alpha virt. eigenvalues -- 0.76432 0.77091 0.77767 0.77790 0.78097 Alpha virt. eigenvalues -- 0.78739 0.79069 0.80226 0.80590 0.80793 Alpha virt. eigenvalues -- 0.81101 0.82241 0.82823 0.83075 0.83305 Alpha virt. eigenvalues -- 0.83443 0.83477 0.84282 0.84308 0.84742 Alpha virt. eigenvalues -- 0.85447 0.85641 0.85756 0.86177 0.86839 Alpha virt. eigenvalues -- 0.86869 0.87109 0.87521 0.87940 0.88301 Alpha virt. eigenvalues -- 0.88632 0.88948 0.89442 0.89546 0.90095 Alpha virt. eigenvalues -- 0.90211 0.90551 0.90995 0.91345 0.91609 Alpha virt. eigenvalues -- 0.92326 0.92553 0.92577 0.93098 0.93201 Alpha virt. eigenvalues -- 0.93505 0.94030 0.94441 0.94646 0.94940 Alpha virt. eigenvalues -- 0.95186 0.95958 0.96390 0.96613 0.97056 Alpha virt. eigenvalues -- 0.97308 0.97611 0.97637 0.98170 0.98639 Alpha virt. eigenvalues -- 0.98988 0.99499 0.99866 1.00161 1.00864 Alpha virt. eigenvalues -- 1.01284 1.02082 1.02193 1.02602 1.03340 Alpha virt. eigenvalues -- 1.03628 1.04303 1.05039 1.05692 1.06255 Alpha virt. eigenvalues -- 1.06583 1.07063 1.07285 1.07874 1.08188 Alpha virt. eigenvalues -- 1.08474 1.08729 1.09517 1.10052 1.11026 Alpha virt. eigenvalues -- 1.11284 1.11739 1.12125 1.12387 1.13266 Alpha virt. eigenvalues -- 1.13840 1.14051 1.14668 1.15387 1.15655 Alpha virt. eigenvalues -- 1.16269 1.16801 1.17306 1.17667 1.17709 Alpha virt. eigenvalues -- 1.18010 1.18632 1.19084 1.19964 1.20693 Alpha virt. eigenvalues -- 1.21813 1.22402 1.22940 1.23194 1.23957 Alpha virt. eigenvalues -- 1.24030 1.24605 1.25678 1.26921 1.27940 Alpha virt. eigenvalues -- 1.28271 1.29627 1.29861 1.30479 1.31468 Alpha virt. eigenvalues -- 1.32046 1.32602 1.33646 1.34084 1.34707 Alpha virt. eigenvalues -- 1.35618 1.35774 1.36315 1.36763 1.37165 Alpha virt. eigenvalues -- 1.37895 1.38391 1.39142 1.39258 1.39890 Alpha virt. eigenvalues -- 1.40856 1.41606 1.42428 1.43060 1.43472 Alpha virt. eigenvalues -- 1.43828 1.45223 1.45382 1.46005 1.46626 Alpha virt. eigenvalues -- 1.47409 1.47690 1.47814 1.48036 1.48651 Alpha virt. eigenvalues -- 1.49273 1.49726 1.50760 1.50973 1.51811 Alpha virt. eigenvalues -- 1.52850 1.53407 1.53990 1.54362 1.54990 Alpha virt. eigenvalues -- 1.55834 1.56739 1.56896 1.58080 1.59344 Alpha virt. eigenvalues -- 1.59686 1.60383 1.61483 1.62076 1.63206 Alpha virt. eigenvalues -- 1.63834 1.64429 1.65623 1.66326 1.66611 Alpha virt. eigenvalues -- 1.66979 1.67291 1.67524 1.68586 1.69323 Alpha virt. eigenvalues -- 1.69666 1.69997 1.70349 1.70441 1.71176 Alpha virt. eigenvalues -- 1.71324 1.71481 1.71581 1.72396 1.72663 Alpha virt. eigenvalues -- 1.73311 1.74317 1.74419 1.74610 1.75386 Alpha virt. eigenvalues -- 1.75779 1.76143 1.76941 1.77095 1.77301 Alpha virt. eigenvalues -- 1.78250 1.78767 1.78914 1.79468 1.79755 Alpha virt. eigenvalues -- 1.79889 1.80201 1.80911 1.81484 1.81686 Alpha virt. eigenvalues -- 1.82182 1.82375 1.82963 1.83437 1.84297 Alpha virt. eigenvalues -- 1.84842 1.85724 1.86144 1.86951 1.87427 Alpha virt. eigenvalues -- 1.87990 1.88125 1.89181 1.89303 1.89589 Alpha virt. eigenvalues -- 1.90281 1.90818 1.90872 1.91642 1.92916 Alpha virt. eigenvalues -- 1.93288 1.93933 1.94592 1.94770 1.95110 Alpha virt. eigenvalues -- 1.96091 1.96595 1.96762 1.97444 1.98013 Alpha virt. eigenvalues -- 1.98876 1.99851 2.00530 2.00578 2.01011 Alpha virt. eigenvalues -- 2.02018 2.02523 2.03453 2.04283 2.04479 Alpha virt. eigenvalues -- 2.05448 2.05955 2.06445 2.06608 2.07932 Alpha virt. eigenvalues -- 2.08227 2.09426 2.09977 2.10204 2.11459 Alpha virt. eigenvalues -- 2.12084 2.12374 2.13105 2.13439 2.13712 Alpha virt. eigenvalues -- 2.14734 2.15363 2.15989 2.16255 2.17438 Alpha virt. eigenvalues -- 2.17780 2.18334 2.18986 2.19353 2.19631 Alpha virt. eigenvalues -- 2.20106 2.20720 2.21210 2.21313 2.21710 Alpha virt. eigenvalues -- 2.22603 2.22961 2.23279 2.24028 2.24700 Alpha virt. eigenvalues -- 2.25700 2.26046 2.26573 2.27169 2.28374 Alpha virt. eigenvalues -- 2.28710 2.30180 2.30858 2.31109 2.32846 Alpha virt. eigenvalues -- 2.33772 2.34810 2.34893 2.35366 2.35588 Alpha virt. eigenvalues -- 2.36122 2.36577 2.37000 2.39059 2.39137 Alpha virt. eigenvalues -- 2.39325 2.39910 2.40570 2.41379 2.43157 Alpha virt. eigenvalues -- 2.43561 2.44693 2.46139 2.46890 2.47175 Alpha virt. eigenvalues -- 2.47482 2.48321 2.48802 2.49434 2.50387 Alpha virt. eigenvalues -- 2.50807 2.51328 2.52880 2.52921 2.54165 Alpha virt. eigenvalues -- 2.55272 2.56647 2.56776 2.57100 2.57444 Alpha virt. eigenvalues -- 2.59013 2.59780 2.61504 2.61595 2.62096 Alpha virt. eigenvalues -- 2.62302 2.63450 2.64323 2.64616 2.65186 Alpha virt. eigenvalues -- 2.65894 2.66223 2.67434 2.68648 2.68905 Alpha virt. eigenvalues -- 2.69513 2.70481 2.71014 2.72055 2.72529 Alpha virt. eigenvalues -- 2.73167 2.75097 2.75338 2.76076 2.77688 Alpha virt. eigenvalues -- 2.78294 2.78970 2.80002 2.80258 2.82172 Alpha virt. eigenvalues -- 2.82714 2.83587 2.84568 2.84745 2.87487 Alpha virt. eigenvalues -- 2.89086 2.89615 2.91171 2.92664 2.93140 Alpha virt. eigenvalues -- 2.93470 2.94537 2.97111 2.97864 2.99396 Alpha virt. eigenvalues -- 3.01336 3.03414 3.05843 3.07158 3.07967 Alpha virt. eigenvalues -- 3.08823 3.17913 3.19284 3.26671 3.35109 Alpha virt. eigenvalues -- 3.43483 3.45663 3.48978 3.51302 3.67075 Alpha virt. eigenvalues -- 3.67169 3.72968 3.77579 3.81315 3.84393 Alpha virt. eigenvalues -- 3.86265 3.87900 3.88542 3.89178 3.92472 Alpha virt. eigenvalues -- 3.98820 3.99658 4.00819 4.02533 4.05297 Alpha virt. eigenvalues -- 4.06407 4.08926 4.09157 4.10234 4.11650 Alpha virt. eigenvalues -- 4.15248 4.15872 4.19814 4.21472 4.23650 Alpha virt. eigenvalues -- 4.26712 4.30508 4.31344 4.32137 4.35488 Alpha virt. eigenvalues -- 4.36775 4.38847 4.41403 4.44613 4.46763 Alpha virt. eigenvalues -- 4.47642 4.49762 4.51725 4.65171 4.65514 Alpha virt. eigenvalues -- 4.67391 4.71670 4.73133 4.75584 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.149734 2 H 0.186197 3 H 0.128224 4 H 0.149125 5 H 0.187334 6 H 0.136170 7 H 0.153933 8 H 0.158115 9 H 0.128265 10 H 0.174853 11 H 0.146050 12 H 0.191594 13 H 0.168582 14 H 0.214979 15 H 0.165352 16 H 0.181016 17 H 0.175745 18 H 0.180935 19 H 0.196766 20 H 0.344643 21 H 0.384336 22 H 0.332863 23 H 0.329371 24 H 0.444682 25 H 0.458015 26 H 0.457997 27 C 0.167928 28 C 0.252613 29 C 0.219320 30 C 0.513789 31 C 0.496669 32 C -0.176529 33 C 0.086785 34 C 0.066811 35 C 0.001882 36 C 0.544929 37 C -0.358230 38 C 0.039489 39 C 0.102421 40 C 0.086790 41 C 0.090812 42 C 0.135764 43 C 0.105415 44 C 0.283373 45 C 0.240571 46 C -0.073611 47 C -0.080571 48 N -0.514390 49 N -0.500659 50 N -0.564533 51 N -0.531797 52 N -0.454702 53 N -0.793083 54 N -0.768149 55 O -0.600353 56 O -0.627314 57 O -0.633786 58 O -0.600165 59 O -0.542422 60 O -0.588235 61 O -0.617111 62 O -0.558341 63 O -0.558160 64 O -0.510670 65 O -0.648141 66 O -0.688406 67 O -0.700188 68 O -0.517030 69 O -0.518626 70 O -0.504967 71 O -0.573627 72 P 1.152565 73 P 1.255708 74 P 1.210207 75 H 0.455980 76 H 0.451955 77 H 0.466560 78 H 0.450584 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 C 0.317662 28 C 0.438810 29 C 0.219320 30 C 0.513789 31 C 0.496669 32 C -0.048305 33 C 0.235911 34 C 0.254144 35 C 0.001882 36 C 0.544929 37 C -0.068127 38 C 0.197604 39 C 0.230687 40 C 0.261644 41 C 0.236861 42 C 0.327359 43 C 0.273997 44 C 0.498352 45 C 0.405923 46 C 0.283149 47 C 0.297130 48 N -0.514390 49 N -0.500659 50 N -0.564533 51 N -0.531797 52 N -0.454702 53 N -0.064105 54 N -0.105916 55 O -0.144373 56 O -0.175359 57 O -0.167227 58 O -0.149581 59 O -0.542422 60 O -0.588235 61 O -0.617111 62 O -0.558341 63 O -0.558160 64 O -0.510670 65 O -0.203459 66 O -0.230391 67 O -0.242192 68 O -0.517030 69 O -0.518626 70 O -0.504967 71 O -0.573627 72 P 1.152565 73 P 1.255708 74 P 1.210207 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 41057.9056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.2801 Y= 2.5669 Z= 5.6428 Tot= 9.5619 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C21H30N7O17P3\MILO\23-Dec-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\NADPH_3307\\0,1\H,-2.8919881944 ,-4.6350573383,3.0455783751\H,-1.2129197511,-0.7460922206,-1.809523811 2\H,0.0142354269,7.9892386486,1.8447597335\H,0.439991214,5.7106920504, 1.1021477149\H,-0.6451625505,4.1076558022,4.8233355686\H,0.0768586338, 8.1823420167,4.4066284338\H,-1.5910992053,8.037704094,3.8924493085\H,0 .4299833275,-3.8144464683,-4.5563353662\H,0.2323209139,3.8994256241,-0 .4467657023\H,-1.1056958859,-2.4367715323,-3.3260717151\H,-1.648517046 3,3.7763129054,1.045926296\H,1.8978239755,-4.6256630736,-2.3086563459\ H,1.3620209164,1.457648166,1.0014109707\H,-1.2209200797,-4.5486107929, -1.1123425766\H,-0.0892912359,2.7637787105,3.216226444\H,2.7242705161, -2.8391516415,-3.7912800612\H,1.457670369,-1.7160773737,-3.2336723871\ H,2.9721567716,3.8106810987,-0.0136819706\H,2.4635980489,2.5346387087, -1.1547834941\H,-3.2870107313,-0.3051445423,4.0058081063\H,-2.69607916 43,0.6042757049,2.646497699\H,-1.6235494762,7.4750282946,7.6958961163\ H,-1.0733387751,8.2937967753,6.2884053105\H,-0.4897203153,-5.829587441 2,-4.2966791566\H,0.2462922518,1.2139557874,-0.9634754063\H,-1.6015670 29,1.2697638813,0.7222024008\C,-2.7172949604,-3.7373576101,2.456238835 9\C,-1.5790566478,-1.2005700768,-0.9011499396\C,-2.3568104677,-1.50108 68927,1.0654147557\C,-2.0611910731,-2.7754294429,0.5856413942\C,-2.828 0708555,-1.4263461663,2.3969577281\C,-0.1604175587,7.1650220946,2.5301 515465\C,0.0713846491,5.9197379312,2.0990174067\C,-0.5222948696,4.9927 505958,4.2083708115\C,-0.7804697745,6.2080345936,4.7416733022\C,-1.224 2572123,6.2156320984,6.1564380627\C,-0.6364230001,7.4842729103,3.92869 99768\C,0.1849881639,-4.185719607,-3.5508972047\C,0.1090675586,2.90865 78271,0.0166758362\C,-1.0823022534,-3.4808831402,-2.9967473397\C,-0.85 76101979,3.0337105525,1.2166334862\C,1.2490273727,-3.7705932439,-2.518 3887502\C,1.4147949418,2.5210265817,0.7288625783\C,-0.8900957849,-3.57 34228582,-1.4795170638\C,0.0781354976,3.459719423,2.3879503525\C,2.086 2353337,-2.5655056264,-2.9467710895\C,2.65811383,2.768190194,-0.105090 7541\N,-2.2174208961,-3.9352460393,1.2278676016\N,-3.0177134921,-2.583 4440609,3.065774951\N,-2.055589627,-0.5359875146,0.1152767543\N,-1.562 3831234,-2.5746691741,-0.7009864799\N,-0.1125670852,4.790896023,2.9105 393104\N,-3.1004564879,-0.2551532145,3.0135472818\N,-1.4753775158,7.46 21547734,6.6958211952\O,-4.2633115845,-4.9433193301,-4.6485464758\O,-2 .9244129745,-2.9660275686,-5.464085899\O,2.1175356336,-2.1059176241,0. 5237193895\O,5.906051541,0.8159480711,0.1683146947\O,-1.4042803052,5.1 95610848,6.8215796381\O,-1.8540588825,-5.3608422259,-5.5632942755\O,1. 4561803869,-0.1937547166,-1.1652886975\O,4.4914878137,1.1631202382,-2. 0369932143\O,0.5323917643,-3.4359971758,-1.3038356082\O,1.4233538948,3 .3362677204,1.8984393529\O,0.0726481499,-5.5854472987,-3.5321340615\O, -0.3281582812,2.0055534064,-0.9710638463\O,-1.4017053172,1.771682169,1 .5475107224\O,-2.3349881171,-4.0922826117,-3.323529201\O,2.9812004253, -2.1653361462,-1.8938953497\O,3.7655626206,1.9549203528,0.3754233997\O ,3.8530071113,-0.5533832439,-0.1735921136\P,-2.7566612325,-4.432784506 4,-4.8305815668\P,2.4782209505,-1.1794285291,-0.720934328\P,4.49582321 22,0.9193203552,-0.5822592528\H,-4.3074308361,-5.9140350122,-4.6157620 276\H,-2.9516028201,-2.9891363115,-6.4358376995\H,1.4452350131,-2.7632 569186,0.2363959299\H,6.5625021754,0.3642273122,-0.3878690051\\Version =IA64L-G03RevC.02\State=1-A\HF=-3504.6516555\RMSD=4.751e-09\RMSF=3.656 e-05\Dipole=-0.0329311,-0.8253956,-3.6701189\PG=C01 [X(C21H30N7O17P3)] \\@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 17 hours 26 minutes 8.9 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 09:26:03 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-17112.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20665. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ---------- NADPH_3307 ---------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 H,0,-2.8919881944,-4.6350573383,3.0455783751 H,0,-1.2129197511,-0.7460922206,-1.8095238112 H,0,0.0142354269,7.9892386486,1.8447597335 H,0,0.439991214,5.7106920504,1.1021477149 H,0,-0.6451625505,4.1076558022,4.8233355686 H,0,0.0768586338,8.1823420167,4.4066284338 H,0,-1.5910992053,8.037704094,3.8924493085 H,0,0.4299833275,-3.8144464683,-4.5563353662 H,0,0.2323209139,3.8994256241,-0.4467657023 H,0,-1.1056958859,-2.4367715323,-3.3260717151 H,0,-1.6485170463,3.7763129054,1.045926296 H,0,1.8978239755,-4.6256630736,-2.3086563459 H,0,1.3620209164,1.457648166,1.0014109707 H,0,-1.2209200797,-4.5486107929,-1.1123425766 H,0,-0.0892912359,2.7637787105,3.216226444 H,0,2.7242705161,-2.8391516415,-3.7912800612 H,0,1.457670369,-1.7160773737,-3.2336723871 H,0,2.9721567716,3.8106810987,-0.0136819706 H,0,2.4635980489,2.5346387087,-1.1547834941 H,0,-3.2870107313,-0.3051445423,4.0058081063 H,0,-2.6960791643,0.6042757049,2.646497699 H,0,-1.6235494762,7.4750282946,7.6958961163 H,0,-1.0733387751,8.2937967753,6.2884053105 H,0,-0.4897203153,-5.8295874412,-4.2966791566 H,0,0.2462922518,1.2139557874,-0.9634754063 H,0,-1.601567029,1.2697638813,0.7222024008 C,0,-2.7172949604,-3.7373576101,2.4562388359 C,0,-1.5790566478,-1.2005700768,-0.9011499396 C,0,-2.3568104677,-1.5010868927,1.0654147557 C,0,-2.0611910731,-2.7754294429,0.5856413942 C,0,-2.8280708555,-1.4263461663,2.3969577281 C,0,-0.1604175587,7.1650220946,2.5301515465 C,0,0.0713846491,5.9197379312,2.0990174067 C,0,-0.5222948696,4.9927505958,4.2083708115 C,0,-0.7804697745,6.2080345936,4.7416733022 C,0,-1.2242572123,6.2156320984,6.1564380627 C,0,-0.6364230001,7.4842729103,3.9286999768 C,0,0.1849881639,-4.185719607,-3.5508972047 C,0,0.1090675586,2.9086578271,0.0166758362 C,0,-1.0823022534,-3.4808831402,-2.9967473397 C,0,-0.8576101979,3.0337105525,1.2166334862 C,0,1.2490273727,-3.7705932439,-2.5183887502 C,0,1.4147949418,2.5210265817,0.7288625783 C,0,-0.8900957849,-3.5734228582,-1.4795170638 C,0,0.0781354976,3.459719423,2.3879503525 C,0,2.0862353337,-2.5655056264,-2.9467710895 C,0,2.65811383,2.768190194,-0.1050907541 N,0,-2.2174208961,-3.9352460393,1.2278676016 N,0,-3.0177134921,-2.5834440609,3.065774951 N,0,-2.055589627,-0.5359875146,0.1152767543 N,0,-1.5623831234,-2.5746691741,-0.7009864799 N,0,-0.1125670852,4.790896023,2.9105393104 N,0,-3.1004564879,-0.2551532145,3.0135472818 N,0,-1.4753775158,7.4621547734,6.6958211952 O,0,-4.2633115845,-4.9433193301,-4.6485464758 O,0,-2.9244129745,-2.9660275686,-5.464085899 O,0,2.1175356336,-2.1059176241,0.5237193895 O,0,5.906051541,0.8159480711,0.1683146947 O,0,-1.4042803052,5.195610848,6.8215796381 O,0,-1.8540588825,-5.3608422259,-5.5632942755 O,0,1.4561803869,-0.1937547166,-1.1652886975 O,0,4.4914878137,1.1631202382,-2.0369932143 O,0,0.5323917643,-3.4359971758,-1.3038356082 O,0,1.4233538948,3.3362677204,1.8984393529 O,0,0.0726481499,-5.5854472987,-3.5321340615 O,0,-0.3281582812,2.0055534064,-0.9710638463 O,0,-1.4017053172,1.771682169,1.5475107224 O,0,-2.3349881171,-4.0922826117,-3.323529201 O,0,2.9812004253,-2.1653361462,-1.8938953497 O,0,3.7655626206,1.9549203528,0.3754233997 O,0,3.8530071113,-0.5533832439,-0.1735921136 P,0,-2.7566612325,-4.4327845064,-4.8305815668 P,0,2.4782209505,-1.1794285291,-0.720934328 P,0,4.4958232122,0.9193203552,-0.5822592528 H,0,-4.3074308361,-5.9140350122,-4.6157620276 H,0,-2.9516028201,-2.9891363115,-6.4358376995 H,0,1.4452350131,-2.7632569186,0.2363959299 H,0,6.5625021754,0.3642273122,-0.3878690051 Recover connectivity data from disk. Framework group C1[X(C21H30N7O17P3)] Deg. of freedom 228 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.106471 -4.290333 -4.034690 2 1 0 -1.786924 -0.672332 1.287274 3 1 0 7.456674 0.497471 3.373693 4 1 0 5.237753 0.827585 2.429274 5 1 0 6.105033 -1.572516 -0.899670 6 1 0 9.155169 -0.221143 1.583975 7 1 0 8.584446 -1.647435 2.425015 8 1 0 -5.730587 1.325483 0.947918 9 1 0 2.849737 0.877060 2.562978 10 1 0 -4.031975 -0.320896 1.365054 11 1 0 3.483422 -1.375701 2.011301 12 1 0 -4.895065 1.893036 -1.668277 13 1 0 1.879679 1.160499 -0.320486 14 1 0 -4.389442 -1.404101 -1.476182 15 1 0 4.120556 -0.724738 -0.697374 16 1 0 -4.294076 3.372478 0.208655 17 1 0 -3.178277 2.156122 0.880940 18 1 0 3.280673 3.305549 1.290629 19 1 0 1.536441 3.015443 1.540676 20 1 0 1.875578 -4.386979 -2.044671 21 1 0 1.833164 -3.284272 -0.700717 22 1 0 10.420304 -2.945194 -0.694170 23 1 0 10.273336 -1.877725 0.644880 24 1 0 -7.256365 0.111367 -0.134668 25 1 0 0.407059 0.695067 1.346781 26 1 0 1.301761 -1.563397 0.748400 27 6 0 -1.732114 -3.821938 -3.126854 28 6 0 -1.634303 -1.361807 0.470524 29 6 0 -0.759676 -2.749575 -0.897582 30 6 0 -2.034339 -2.490679 -1.397310 31 6 0 0.058420 -3.600181 -1.677242 32 6 0 7.198420 0.008772 2.438772 33 6 0 5.970454 0.196282 1.941499 34 6 0 6.449415 -1.146491 0.036586 35 6 0 7.712626 -1.394817 0.449640 36 6 0 8.529813 -2.254612 -0.440036 37 6 0 8.250609 -0.834786 1.756314 38 6 0 -5.442871 0.730543 0.069261 39 6 0 2.330313 0.484124 1.675628 40 6 0 -4.661467 -0.540998 0.496453 41 6 0 3.065691 -0.784342 1.185511 42 6 0 -4.398932 1.462484 -0.793893 43 6 0 2.565302 1.436977 0.492732 44 6 0 -3.806271 -0.848254 -0.737130 45 6 0 4.190402 -0.215097 0.268956 46 6 0 -3.625334 2.544208 -0.040181 47 6 0 2.369923 2.900301 0.843332 48 7 0 -2.583519 -2.993152 -2.505443 49 7 0 -0.475562 -4.142044 -2.792322 50 7 0 -0.537463 -2.040138 0.273841 51 7 0 -2.604155 -1.591617 -0.496465 52 7 0 5.545181 -0.381213 0.736371 53 7 0 1.335405 -3.893843 -1.346878 54 7 0 9.822116 -2.494057 -0.015261 55 8 0 -7.095921 -3.208491 1.890689 56 8 0 -5.897375 -1.430995 3.221641 57 8 0 -1.171852 1.546719 -2.329710 58 8 0 1.269228 5.608767 -1.583143 59 8 0 8.103366 -2.768049 -1.474343 60 8 0 -7.765263 -0.711988 1.523212 61 8 0 -0.726034 1.708704 0.262878 62 8 0 0.095213 5.016312 0.709365 63 8 0 -3.466307 0.452404 -1.252817 64 8 0 3.916565 1.186763 0.113151 65 8 0 -6.553453 0.432895 -0.737103 66 8 0 0.980793 0.262602 2.010468 67 8 0 2.214063 -1.567477 0.373314 68 8 0 -5.453823 -1.697663 0.786480 69 8 0 -2.595919 3.108807 -0.871552 70 8 0 2.110098 3.682756 -0.356251 71 8 0 -0.204783 3.603532 -1.467872 72 15 0 -6.667117 -1.666935 1.831434 73 15 0 -1.152069 2.399266 -0.984195 74 15 0 0.776151 4.531892 -0.506106 75 1 0 -7.851257 -3.389341 1.305820 76 1 0 -6.502109 -1.154978 3.931349 77 1 0 -1.925902 0.917268 -2.286853 78 1 0 0.633912 6.340277 -1.657883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0811625 0.0299385 0.0251179 612 basis functions, 954 primitive gaussians, 612 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 7626.3750046602 Hartrees. NAtoms= 78 NActive= 78 NUniq= 78 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -3483.39164742 A.U. after 12 cycles Convg = 0.8901D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 612 NOA= 193 NOB= 193 NVA= 419 NVB= 419 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 H Isotropic = 23.0725 Anisotropy = 7.3935 XX= 23.5769 YX= -1.4714 ZX= 1.7332 XY= -1.2794 YY= 21.5272 ZY= 5.2440 XZ= 1.7566 YZ= 4.6385 ZZ= 24.1134 Eigenvalues: 17.0033 24.2127 28.0015 2 H Isotropic = 24.0911 Anisotropy = 6.3938 XX= 28.0761 YX= -0.7420 ZX= 0.3606 XY= 0.5570 YY= 22.0478 ZY= 1.1925 XZ= 2.2541 YZ= 0.7439 ZZ= 22.1493 Eigenvalues: 20.9897 22.9300 28.3536 3 H Isotropic = 27.1664 Anisotropy = 5.4435 XX= 28.8953 YX= -0.6044 ZX= 2.4129 XY= -0.9122 YY= 24.7814 ZY= 2.3512 XZ= 2.0363 YZ= 2.3253 ZZ= 27.8226 Eigenvalues: 22.9711 27.7327 30.7954 4 H Isotropic = 26.1693 Anisotropy = 9.5777 XX= 30.7489 YX= -1.7176 ZX= 2.9777 XY= -0.9539 YY= 22.7494 ZY= 2.2441 XZ= 4.3412 YZ= 1.0479 ZZ= 25.0096 Eigenvalues: 20.8996 25.0538 32.5544 5 H Isotropic = 24.5167 Anisotropy = 8.3996 XX= 28.8657 YX= -2.6055 ZX= -0.0621 XY= -3.2363 YY= 21.6823 ZY= 2.4297 XZ= -0.6131 YZ= 2.7245 ZZ= 23.0020 Eigenvalues: 19.1889 24.2447 30.1164 6 H Isotropic = 29.3839 Anisotropy = 10.1938 XX= 35.1425 YX= 2.5707 ZX= -0.3357 XY= 3.3879 YY= 27.5259 ZY= 2.8623 XZ= -0.5581 YZ= 1.7204 ZZ= 25.4833 Eigenvalues: 23.6190 28.3529 36.1798 7 H Isotropic = 29.1400 Anisotropy = 9.6031 XX= 28.5218 YX= -4.2022 ZX= 1.9669 XY= -4.5514 YY= 28.2582 ZY= -3.0378 XZ= 3.0528 YZ= -2.3747 ZZ= 30.6400 Eigenvalues: 24.0037 27.8742 35.5420 8 H Isotropic = 28.1441 Anisotropy = 4.6598 XX= 28.3422 YX= 2.0952 ZX= -1.4041 XY= 0.0945 YY= 28.2209 ZY= 3.4119 XZ= -2.5635 YZ= 2.6900 ZZ= 27.8692 Eigenvalues: 23.8955 29.2862 31.2507 9 H Isotropic = 28.8384 Anisotropy = 6.3432 XX= 30.3106 YX= 0.7406 ZX= 3.4924 XY= -0.5000 YY= 25.6729 ZY= 3.2468 XZ= 0.7771 YZ= 1.6736 ZZ= 30.5317 Eigenvalues: 24.5469 28.9011 33.0672 10 H Isotropic = 27.3636 Anisotropy = 6.9803 XX= 31.0776 YX= 1.8012 ZX= 0.1571 XY= 3.4344 YY= 23.7116 ZY= -0.8756 XZ= -0.8651 YZ= -1.4582 ZZ= 27.3016 Eigenvalues: 22.6566 27.4171 32.0172 11 H Isotropic = 28.2504 Anisotropy = 8.9737 XX= 30.2080 YX= -1.5186 ZX= 4.4112 XY= 0.0881 YY= 26.6172 ZY= -2.2895 XZ= 4.3604 YZ= -2.9166 ZZ= 27.9262 Eigenvalues: 23.5323 26.9861 34.2329 12 H Isotropic = 27.3910 Anisotropy = 8.9953 XX= 28.9002 YX= -2.0232 ZX= 3.5512 XY= -2.4247 YY= 27.6982 ZY= -3.7243 XZ= 2.6732 YZ= -3.3779 ZZ= 25.5747 Eigenvalues: 22.6303 26.1549 33.3879 13 H Isotropic = 28.2602 Anisotropy = 9.1608 XX= 32.8329 YX= -1.3663 ZX= 4.0048 XY= -1.4993 YY= 27.9135 ZY= 0.5887 XZ= 2.8244 YZ= -1.6927 ZZ= 24.0341 Eigenvalues: 22.8637 27.5494 34.3674 14 H Isotropic = 25.0999 Anisotropy = 6.7602 XX= 26.5702 YX= -0.5659 ZX= 1.4123 XY= 0.5412 YY= 25.0313 ZY= 5.3592 XZ= 1.1266 YZ= 4.5719 ZZ= 23.6981 Eigenvalues: 19.2270 26.4660 29.6067 15 H Isotropic = 27.3117 Anisotropy = 5.7177 XX= 29.3489 YX= -1.5182 ZX= -0.4651 XY= -0.7036 YY= 25.9573 ZY= 4.1150 XZ= -1.1217 YZ= 3.4958 ZZ= 26.6290 Eigenvalues: 22.4608 28.3509 31.1235 16 H Isotropic = 27.7276 Anisotropy = 9.2996 XX= 29.4649 YX= -2.2292 ZX= -3.8923 XY= -1.2689 YY= 30.9285 ZY= 2.0232 XZ= -4.1684 YZ= 3.1469 ZZ= 22.7895 Eigenvalues: 20.6300 28.6255 33.9273 17 H Isotropic = 27.9242 Anisotropy = 5.2602 XX= 29.3632 YX= 3.5707 ZX= -2.2670 XY= 2.1906 YY= 25.5405 ZY= 0.0031 XZ= -0.0963 YZ= -0.4753 ZZ= 28.8688 Eigenvalues: 23.9687 28.3729 31.4310 18 H Isotropic = 27.6708 Anisotropy = 7.3202 XX= 28.1156 YX= 1.0654 ZX= 4.2735 XY= 0.7446 YY= 28.9957 ZY= -0.0471 XZ= 6.1168 YZ= 0.6864 ZZ= 25.9010 Eigenvalues: 21.6822 28.7792 32.5509 19 H Isotropic = 27.4999 Anisotropy = 5.0605 XX= 25.9636 YX= -2.9094 ZX= 0.7996 XY= -1.5682 YY= 29.2483 ZY= -1.4372 XZ= -1.0613 YZ= -1.6250 ZZ= 27.2879 Eigenvalues: 24.5607 27.0656 30.8736 20 H Isotropic = 27.5090 Anisotropy = 14.9237 XX= 30.3030 YX= -5.7468 ZX= -4.6671 XY= -3.3951 YY= 26.4734 ZY= 5.9032 XZ= -3.8030 YZ= 5.9139 ZZ= 25.7506 Eigenvalues: 20.1920 24.8767 37.4581 21 H Isotropic = 24.9197 Anisotropy = 20.4496 XX= 27.0120 YX= 3.0385 ZX= 6.7894 XY= 3.5809 YY= 25.2346 ZY= 11.4367 XZ= 5.3634 YZ= 10.2836 ZZ= 22.5124 Eigenvalues: 12.4853 23.7210 38.5527 22 H Isotropic = 28.5899 Anisotropy = 15.2905 XX= 33.1149 YX= -6.3685 ZX= -6.9270 XY= -3.1135 YY= 26.6735 ZY= 2.7402 XZ= -4.5256 YZ= 2.8023 ZZ= 25.9812 Eigenvalues: 22.7928 24.1932 38.7836 23 H Isotropic = 27.9294 Anisotropy = 9.3594 XX= 32.3900 YX= 0.3790 ZX= 2.6873 XY= -0.0923 YY= 24.8692 ZY= 5.6013 XZ= 3.3846 YZ= 3.4679 ZZ= 26.5291 Eigenvalues: 20.7833 28.8360 34.1690 24 H Isotropic = 28.4201 Anisotropy = 25.0752 XX= 36.1916 YX= 5.9048 ZX= -7.0456 XY= 6.1070 YY= 20.4853 ZY= -9.3180 XZ= -8.5179 YZ= -8.6397 ZZ= 28.5835 Eigenvalues: 14.6443 25.4792 45.1370 25 H Isotropic = 28.7008 Anisotropy = 28.3554 XX= 36.0694 YX= -6.4215 ZX= 10.9576 XY= -7.4704 YY= 24.9211 ZY= -6.3648 XZ= 11.4834 YZ= -9.3931 ZZ= 25.1119 Eigenvalues: 16.2580 22.2400 47.6044 26 H Isotropic = 26.4523 Anisotropy = 28.3119 XX= 44.3990 YX= 2.3041 ZX= -2.9545 XY= 4.8386 YY= 19.9374 ZY= 8.1787 XZ= -5.9314 YZ= 5.5137 ZZ= 15.0204 Eigenvalues: 9.2828 24.7471 45.3269 27 C Isotropic = 68.7428 Anisotropy = 119.6821 XX= 62.3505 YX= 10.9944 ZX= -41.2556 XY= 13.8876 YY= 105.2388 ZY= -53.4408 XZ= -33.0627 YZ= -60.6540 ZZ= 38.6390 Eigenvalues: -5.1353 62.8327 148.5308 28 C Isotropic = 84.9176 Anisotropy = 89.0831 XX= 96.6745 YX= 5.3294 ZX= -27.9359 XY= 5.3200 YY= 100.8498 ZY= -56.9158 XZ= -36.4679 YZ= -41.6989 ZZ= 57.2286 Eigenvalues: 17.3996 93.0469 144.3064 29 C Isotropic = 100.2699 Anisotropy = 90.9553 XX= 83.4949 YX= 20.8182 ZX= -19.3123 XY= 20.2491 YY= 127.5267 ZY= -38.1565 XZ= -9.0513 YZ= -41.8189 ZZ= 89.7881 Eigenvalues: 64.3611 75.5418 160.9067 30 C Isotropic = 74.0713 Anisotropy = 113.9226 XX= 64.3238 YX= 35.6972 ZX= -9.8429 XY= 55.5718 YY= 93.7328 ZY= -41.7308 XZ= 6.6233 YZ= -61.3479 ZZ= 64.1573 Eigenvalues: 9.5410 62.6532 150.0197 31 C Isotropic = 69.4425 Anisotropy = 132.2315 XX= 36.1214 YX= 38.2450 ZX= -9.1538 XY= 26.7235 YY= 107.8454 ZY= -60.7745 XZ= -34.6358 YZ= -48.6214 ZZ= 64.3607 Eigenvalues: 23.4848 27.2459 157.5968 32 C Isotropic = 111.7461 Anisotropy = 99.2990 XX= 128.4507 YX= 21.4031 ZX= 2.3214 XY= 21.3021 YY= 129.7662 ZY= -62.7992 XZ= -1.1122 YZ= -63.1412 ZZ= 77.0212 Eigenvalues: 33.4848 123.8081 177.9454 33 C Isotropic = 93.8071 Anisotropy = 103.5438 XX= 110.2477 YX= 32.7821 ZX= 13.1990 XY= 32.4742 YY= 104.7233 ZY= -67.6460 XZ= 17.8836 YZ= -69.5562 ZZ= 66.4502 Eigenvalues: 4.4527 114.1322 162.8363 34 C Isotropic = 83.4926 Anisotropy = 103.0632 XX= 99.8150 YX= 18.6545 ZX= -5.0994 XY= 11.3787 YY= 109.0291 ZY= -63.7440 XZ= -8.3401 YZ= -63.0024 ZZ= 41.6336 Eigenvalues: 3.5147 94.7616 152.2013 35 C Isotropic = 115.9803 Anisotropy = 76.0892 XX= 133.7032 YX= 12.9740 ZX= -1.3359 XY= 11.4745 YY= 133.4739 ZY= -47.9033 XZ= -6.9249 YZ= -48.0748 ZZ= 80.7640 Eigenvalues: 52.2801 128.9545 166.7065 36 C Isotropic = 60.1485 Anisotropy = 101.4428 XX= 3.6697 YX= 46.6493 ZX= 4.6875 XY= 42.2313 YY= 91.8962 ZY= -31.8526 XZ= -3.4646 YZ= -27.1174 ZZ= 84.8797 Eigenvalues: -16.3175 68.9859 127.7770 37 C Isotropic = 182.4373 Anisotropy = 10.3066 XX= 175.1506 YX= 1.6958 ZX= -7.2806 XY= 1.3248 YY= 187.4255 ZY= 1.9674 XZ= -7.8760 YZ= 1.5347 ZZ= 184.7359 Eigenvalues: 170.6952 187.3084 189.3084 38 C Isotropic = 140.5696 Anisotropy = 26.1481 XX= 152.9370 YX= 2.9748 ZX= 11.4351 XY= 9.1741 YY= 142.3072 ZY= -3.3525 XZ= 10.6495 YZ= -7.2927 ZZ= 126.4647 Eigenvalues: 120.1611 143.5460 158.0017 39 C Isotropic = 139.2354 Anisotropy = 47.6686 XX= 162.0792 YX= 1.0250 ZX= -18.2365 XY= 4.4873 YY= 136.3722 ZY= -1.2095 XZ= -23.6117 YZ= -5.2003 ZZ= 119.2548 Eigenvalues: 110.5833 136.1084 171.0145 40 C Isotropic = 132.7602 Anisotropy = 43.8695 XX= 139.1947 YX= 6.0854 ZX= -15.3103 XY= 12.0320 YY= 144.0112 ZY= -13.0275 XZ= -19.2597 YZ= -17.3877 ZZ= 115.0748 Eigenvalues: 103.6122 132.6620 162.0066 41 C Isotropic = 136.3306 Anisotropy = 23.8117 XX= 146.0014 YX= 11.3350 ZX= 5.4325 XY= 7.1167 YY= 135.9793 ZY= 4.9099 XZ= -0.1550 YZ= 2.7743 ZZ= 127.0112 Eigenvalues: 125.5490 131.2378 152.2051 42 C Isotropic = 128.9550 Anisotropy = 38.4505 XX= 138.8227 YX= -10.4693 ZX= -18.5571 XY= -11.5797 YY= 133.0165 ZY= -0.7763 XZ= -17.8111 YZ= 7.4525 ZZ= 115.0259 Eigenvalues: 104.9814 127.2950 154.5887 43 C Isotropic = 132.7911 Anisotropy = 42.5140 XX= 153.5996 YX= -20.2277 ZX= -15.4361 XY= -1.4312 YY= 126.2878 ZY= -6.5966 XZ= -16.3144 YZ= -12.4097 ZZ= 118.4858 Eigenvalues: 104.5806 132.6589 161.1337 44 C Isotropic = 128.3800 Anisotropy = 54.6642 XX= 117.6030 YX= 13.7172 ZX= -18.8009 XY= -2.6725 YY= 149.5971 ZY= -24.5099 XZ= -22.3121 YZ= -17.7170 ZZ= 117.9401 Eigenvalues: 94.6527 125.6646 164.8229 45 C Isotropic = 114.0616 Anisotropy = 17.7477 XX= 117.7175 YX= -5.8823 ZX= -2.7461 XY= -0.3584 YY= 123.8348 ZY= -7.0897 XZ= -1.6748 YZ= -3.8501 ZZ= 100.6326 Eigenvalues: 98.9720 117.3194 125.8935 46 C Isotropic = 144.6203 Anisotropy = 54.1319 XX= 155.4513 YX= 26.6336 ZX= -24.6478 XY= 19.9623 YY= 138.5621 ZY= 0.4325 XZ= -19.7681 YZ= -1.4454 ZZ= 139.8477 Eigenvalues: 114.4157 138.7371 180.7083 47 C Isotropic = 141.6365 Anisotropy = 56.3979 XX= 114.7104 YX= -8.7741 ZX= 15.6324 XY= -7.6706 YY= 157.5547 ZY= -19.4805 XZ= 16.8440 YZ= -19.4773 ZZ= 152.6444 Eigenvalues: 108.6859 136.9886 179.2351 48 N Isotropic = 57.0313 Anisotropy = 361.1257 XX= 25.0575 YX= 90.3540 ZX= -57.8111 XY= 93.6127 YY= 137.0029 ZY= -168.6306 XZ= -44.3756 YZ= -177.5591 ZZ= 9.0337 Eigenvalues: -112.5729 -14.1149 297.7818 49 N Isotropic = 36.6584 Anisotropy = 356.0207 XX= -68.1479 YX= 78.4108 ZX= -96.4141 XY= 79.4011 YY= 160.1821 ZY= -114.7435 XZ= -110.1895 YZ= -130.8960 ZZ= 17.9409 Eigenvalues: -137.0448 -26.9855 274.0055 50 N Isotropic = 41.8625 Anisotropy = 333.7549 XX= 31.2339 YX= 97.3924 ZX= -22.1108 XY= 92.0744 YY= 91.0658 ZY= -183.9469 XZ= -22.3148 YZ= -171.6812 ZZ= 3.2878 Eigenvalues: -146.6282 7.8499 264.3658 51 N Isotropic = 128.1000 Anisotropy = 92.1254 XX= 109.9248 YX= 53.3028 ZX= 3.3695 XY= 37.3657 YY= 142.4781 ZY= -36.5408 XZ= -14.7874 YZ= -26.6363 ZZ= 131.8970 Eigenvalues: 74.3191 120.4640 189.5169 52 N Isotropic = 163.5589 Anisotropy = 88.1905 XX= 122.2965 YX= 17.5412 ZX= -29.0309 XY= 22.5259 YY= 208.0050 ZY= -13.7065 XZ= -24.6331 YZ= -23.1407 ZZ= 160.3752 Eigenvalues: 107.4733 160.8508 222.3526 53 N Isotropic = 193.9659 Anisotropy = 58.9542 XX= 227.6894 YX= -11.0295 ZX= -6.6710 XY= -11.2594 YY= 189.8406 ZY= -31.4436 XZ= 10.7365 YZ= -36.4039 ZZ= 164.3678 Eigenvalues: 140.6130 208.0160 233.2687 54 N Isotropic = 188.0586 Anisotropy = 97.8834 XX= 251.4062 YX= -22.0863 ZX= -9.5019 XY= -1.5910 YY= 168.0146 ZY= -43.4136 XZ= 7.1896 YZ= -42.4149 ZZ= 144.7550 Eigenvalues: 111.4496 199.4120 253.3142 55 O Isotropic = 256.9378 Anisotropy = 98.3790 XX= 226.3762 YX= -1.4843 ZX= -5.8957 XY= 24.6646 YY= 320.9317 ZY= 3.7704 XZ= -11.4852 YZ= -10.4289 ZZ= 223.5056 Eigenvalues: 215.8825 232.4072 322.5238 56 O Isotropic = 265.8893 Anisotropy = 83.9575 XX= 255.2840 YX= 1.1689 ZX= 49.9134 XY= -6.4588 YY= 243.4045 ZY= -11.6499 XZ= 27.6509 YZ= 5.1926 ZZ= 298.9794 Eigenvalues: 232.5788 243.2282 321.8610 57 O Isotropic = 249.4244 Anisotropy = 90.5967 XX= 221.9567 YX= -4.3009 ZX= -2.9047 XY= -6.0006 YY= 238.4821 ZY= 32.2074 XZ= 6.5991 YZ= 46.9830 ZZ= 287.8344 Eigenvalues: 213.1784 225.2726 309.8222 58 O Isotropic = 259.0316 Anisotropy = 93.6643 XX= 233.6039 YX= 33.2299 ZX= -22.1218 XY= 19.9676 YY= 260.2245 ZY= -26.0082 XZ= -8.4392 YZ= -51.7179 ZZ= 283.2664 Eigenvalues: 215.7833 239.8371 321.4745 59 O Isotropic = -7.1363 Anisotropy = 555.1660 XX= -116.6971 YX= 83.2337 ZX= -133.0490 XY= 96.7655 YY= 174.8684 ZY= -237.5192 XZ= -126.6914 YZ= -241.9642 ZZ= -79.5802 Eigenvalues: -262.1529 -122.2304 362.9743 60 O Isotropic = 208.5631 Anisotropy = 89.1853 XX= 235.4946 YX= -44.1652 ZX= 15.5853 XY= -41.7709 YY= 204.8493 ZY= -2.7031 XZ= -0.2359 YZ= -22.5434 ZZ= 185.3455 Eigenvalues: 171.6069 186.0625 268.0200 61 O Isotropic = 219.3689 Anisotropy = 58.4888 XX= 206.3739 YX= 2.9597 ZX= 30.0128 XY= 14.4394 YY= 211.4220 ZY= -0.6398 XZ= 30.5505 YZ= -18.1554 ZZ= 240.3107 Eigenvalues: 183.2608 216.4844 258.3614 62 O Isotropic = 198.4902 Anisotropy = 77.1089 XX= 183.4701 YX= 9.5025 ZX= -19.5187 XY= 3.7403 YY= 192.1619 ZY= 41.8501 XZ= -15.3931 YZ= 37.8848 ZZ= 219.8387 Eigenvalues: 154.9901 190.5844 249.8962 63 O Isotropic = 277.5700 Anisotropy = 71.3602 XX= 296.4269 YX= -7.4770 ZX= -56.2258 XY= -18.4738 YY= 313.3197 ZY= -27.7561 XZ= -25.4792 YZ= -41.5751 ZZ= 222.9635 Eigenvalues: 193.3737 314.1928 325.1435 64 O Isotropic = 269.2370 Anisotropy = 73.7980 XX= 302.4666 YX= -9.0186 ZX= -29.0084 XY= -3.0351 YY= 311.5610 ZY= -30.9451 XZ= 7.4770 YZ= -23.6778 ZZ= 193.6835 Eigenvalues: 186.4597 302.8157 318.4357 65 O Isotropic = 309.0674 Anisotropy = 83.5393 XX= 314.4406 YX= 11.8542 ZX= -24.5517 XY= 32.3723 YY= 296.5456 ZY= -32.2275 XZ= -24.0371 YZ= -39.2327 ZZ= 316.2161 Eigenvalues: 269.0568 293.3852 364.7602 66 O Isotropic = 335.9350 Anisotropy = 51.8405 XX= 336.1903 YX= -3.2237 ZX= 16.6354 XY= 8.5119 YY= 320.7545 ZY= -30.4657 XZ= 13.8961 YZ= -22.3315 ZZ= 350.8602 Eigenvalues: 302.2919 335.0178 370.4954 67 O Isotropic = 325.1475 Anisotropy = 88.9541 XX= 369.0895 YX= 19.5787 ZX= -21.6903 XY= -5.0415 YY= 283.5968 ZY= 8.8573 XZ= -39.8603 YZ= 23.9859 ZZ= 322.7561 Eigenvalues: 273.9658 317.0263 384.4502 68 O Isotropic = 269.9154 Anisotropy = 102.7415 XX= 294.3640 YX= -7.6255 ZX= -34.9720 XY= -48.4576 YY= 221.5936 ZY= 26.4451 XZ= -40.4905 YZ= -4.7123 ZZ= 293.7887 Eigenvalues: 211.9874 259.3491 338.4098 69 O Isotropic = 263.3482 Anisotropy = 76.3492 XX= 281.7097 YX= -27.5656 ZX= 26.9010 XY= -37.3166 YY= 269.5339 ZY= 15.7253 XZ= 41.6421 YZ= 8.4902 ZZ= 238.8010 Eigenvalues: 207.5755 268.2214 314.2477 70 O Isotropic = 265.0971 Anisotropy = 100.2822 XX= 300.1415 YX= -39.4814 ZX= 24.4944 XY= -32.1571 YY= 285.1761 ZY= 21.9423 XZ= -16.0521 YZ= 43.5009 ZZ= 209.9738 Eigenvalues: 194.8690 268.4705 331.9519 71 O Isotropic = 197.0211 Anisotropy = 96.8228 XX= 193.8358 YX= 47.9332 ZX= 12.3065 XY= 56.5651 YY= 213.4307 ZY= 14.0022 XZ= 16.1345 YZ= 12.4704 ZZ= 183.7968 Eigenvalues: 150.2671 179.2265 261.5697 72 P Isotropic = 433.0890 Anisotropy = 172.0233 XX= 456.2621 YX= -83.9867 ZX= 9.9558 XY= -77.7565 YY= 458.9658 ZY= -43.8804 XZ= 36.3283 YZ= -19.8446 ZZ= 384.0390 Eigenvalues: 369.9830 381.5128 547.7711 73 P Isotropic = 441.6510 Anisotropy = 151.7655 XX= 401.8612 YX= -31.7734 ZX= 64.3933 XY= -24.8338 YY= 431.5624 ZY= -46.8162 XZ= 40.9843 YZ= -47.5587 ZZ= 491.5295 Eigenvalues: 376.4779 405.6471 542.8280 74 P Isotropic = 439.9131 Anisotropy = 222.5349 XX= 417.0495 YX= -57.5314 ZX= -102.5777 XY= -54.2764 YY= 402.2852 ZY= 45.3441 XZ= -97.2943 YZ= 30.1669 ZZ= 500.4047 Eigenvalues: 336.9323 394.5373 588.2697 75 H Isotropic = 28.5477 Anisotropy = 18.5314 XX= 32.4023 YX= 7.7450 ZX= 6.0448 XY= 7.8330 YY= 27.6630 ZY= 2.8346 XZ= 5.6576 YZ= 3.0452 ZZ= 25.5776 Eigenvalues: 21.2272 23.5138 40.9019 76 H Isotropic = 28.9024 Anisotropy = 19.7418 XX= 25.8165 YX= -1.5095 ZX= -6.6520 XY= -1.0478 YY= 22.5801 ZY= 4.0321 XZ= -6.4834 YZ= 4.1610 ZZ= 38.3105 Eigenvalues: 21.5199 23.1236 42.0636 77 H Isotropic = 26.8431 Anisotropy = 21.7932 XX= 30.3533 YX= 12.5244 ZX= -2.8372 XY= 10.6793 YY= 29.1106 ZY= 1.8621 XZ= -1.6232 YZ= 0.9361 ZZ= 21.0655 Eigenvalues: 16.6390 22.5184 41.3719 78 H Isotropic = 28.9392 Anisotropy = 19.3202 XX= 26.0244 YX= -5.4294 ZX= 1.6619 XY= -5.2400 YY= 37.5991 ZY= -6.0688 XZ= 1.5896 YZ= -6.1958 ZZ= 23.1941 Eigenvalues: 20.9083 24.0899 41.8194 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.97306 -76.96216 -76.94884 -19.20013 -19.19330 Alpha occ. eigenvalues -- -19.18973 -19.18969 -19.18136 -19.18099 -19.16752 Alpha occ. eigenvalues -- -19.16506 -19.15562 -19.13272 -19.13251 -19.12193 Alpha occ. eigenvalues -- -19.10906 -19.10684 -19.10224 -19.08856 -19.05449 Alpha occ. eigenvalues -- -14.41787 -14.36841 -14.34542 -14.33494 -14.32671 Alpha occ. eigenvalues -- -14.31657 -14.31570 -10.31870 -10.29710 -10.28026 Alpha occ. eigenvalues -- -10.27893 -10.27799 -10.27466 -10.27188 -10.27047 Alpha occ. eigenvalues -- -10.26741 -10.25630 -10.25377 -10.24938 -10.23820 Alpha occ. eigenvalues -- -10.23462 -10.22838 -10.22230 -10.21536 -10.21305 Alpha occ. eigenvalues -- -10.18552 -10.17386 -10.16928 -6.76510 -6.75143 Alpha occ. eigenvalues -- -6.73997 -4.89783 -4.89754 -4.89675 -4.88497 Alpha occ. eigenvalues -- -4.88383 -4.88313 -4.87278 -4.87228 -4.87161 Alpha occ. eigenvalues -- -1.17450 -1.15967 -1.14650 -1.12966 -1.11256 Alpha occ. eigenvalues -- -1.10288 -1.10166 -1.09816 -1.08651 -1.07929 Alpha occ. eigenvalues -- -1.07808 -1.06912 -1.05650 -1.04873 -1.03523 Alpha occ. eigenvalues -- -1.03187 -1.03116 -1.01783 -1.00531 -0.99886 Alpha occ. eigenvalues -- -0.98094 -0.95420 -0.90735 -0.90276 -0.85729 Alpha occ. eigenvalues -- -0.84269 -0.83993 -0.81173 -0.80663 -0.79506 Alpha occ. eigenvalues -- -0.78276 -0.76192 -0.73396 -0.72381 -0.70235 Alpha occ. eigenvalues -- -0.69834 -0.68693 -0.68387 -0.67416 -0.66453 Alpha occ. eigenvalues -- -0.65729 -0.63744 -0.63383 -0.62687 -0.61618 Alpha occ. eigenvalues -- -0.61121 -0.60348 -0.59632 -0.59012 -0.58555 Alpha occ. eigenvalues -- -0.58110 -0.56817 -0.56407 -0.56028 -0.55530 Alpha occ. eigenvalues -- -0.55289 -0.54312 -0.54136 -0.53503 -0.52712 Alpha occ. eigenvalues -- -0.52567 -0.52156 -0.51799 -0.51285 -0.50840 Alpha occ. eigenvalues -- -0.50355 -0.49964 -0.49833 -0.49441 -0.48833 Alpha occ. eigenvalues -- -0.48420 -0.48294 -0.47681 -0.47215 -0.46651 Alpha occ. eigenvalues -- -0.46312 -0.46013 -0.45731 -0.45567 -0.45131 Alpha occ. eigenvalues -- -0.44914 -0.44467 -0.44214 -0.43790 -0.43718 Alpha occ. eigenvalues -- -0.43133 -0.42384 -0.42003 -0.41519 -0.41217 Alpha occ. eigenvalues -- -0.40955 -0.40659 -0.40061 -0.39809 -0.39694 Alpha occ. eigenvalues -- -0.39324 -0.38970 -0.38913 -0.38468 -0.38025 Alpha occ. eigenvalues -- -0.37929 -0.37762 -0.37545 -0.36991 -0.36826 Alpha occ. eigenvalues -- -0.36503 -0.36030 -0.35417 -0.35244 -0.34512 Alpha occ. eigenvalues -- -0.34040 -0.33847 -0.33295 -0.33231 -0.33004 Alpha occ. eigenvalues -- -0.32182 -0.31757 -0.31379 -0.31244 -0.30741 Alpha occ. eigenvalues -- -0.30336 -0.29744 -0.29680 -0.28737 -0.28205 Alpha occ. eigenvalues -- -0.27395 -0.27042 -0.26145 -0.25739 -0.24999 Alpha occ. eigenvalues -- -0.23502 -0.23217 -0.18875 Alpha virt. eigenvalues -- -0.02313 -0.00236 0.00461 0.02093 0.03205 Alpha virt. eigenvalues -- 0.04138 0.05632 0.05984 0.06924 0.07653 Alpha virt. eigenvalues -- 0.08465 0.09081 0.09805 0.10094 0.10888 Alpha virt. eigenvalues -- 0.10994 0.11059 0.11511 0.11681 0.12442 Alpha virt. eigenvalues -- 0.12666 0.13001 0.13437 0.13664 0.14060 Alpha virt. eigenvalues -- 0.14243 0.14366 0.14910 0.15042 0.15186 Alpha virt. eigenvalues -- 0.15681 0.16149 0.16260 0.16651 0.16981 Alpha virt. eigenvalues -- 0.17359 0.17609 0.18018 0.18345 0.18531 Alpha virt. eigenvalues -- 0.18736 0.19210 0.19372 0.19776 0.20125 Alpha virt. eigenvalues -- 0.20579 0.20953 0.21218 0.21692 0.21988 Alpha virt. eigenvalues -- 0.22788 0.23204 0.23302 0.23864 0.24026 Alpha virt. eigenvalues -- 0.24302 0.24860 0.25309 0.25423 0.26259 Alpha virt. eigenvalues -- 0.26648 0.26926 0.27330 0.27489 0.28160 Alpha virt. eigenvalues -- 0.28456 0.29354 0.29790 0.29922 0.30742 Alpha virt. eigenvalues -- 0.31340 0.32457 0.32912 0.33810 0.35968 Alpha virt. eigenvalues -- 0.36211 0.36765 0.37730 0.38225 0.39631 Alpha virt. eigenvalues -- 0.41170 0.41709 0.41831 0.42405 0.45337 Alpha virt. eigenvalues -- 0.45594 0.46180 0.46670 0.47587 0.47828 Alpha virt. eigenvalues -- 0.49090 0.49773 0.50488 0.51454 0.52188 Alpha virt. eigenvalues -- 0.52407 0.52562 0.55078 0.56125 0.56459 Alpha virt. eigenvalues -- 0.58103 0.59719 0.61492 0.62497 0.64755 Alpha virt. eigenvalues -- 0.65073 0.66183 0.66362 0.67005 0.67580 Alpha virt. eigenvalues -- 0.68972 0.69704 0.70548 0.70895 0.71359 Alpha virt. eigenvalues -- 0.71950 0.72233 0.73196 0.73498 0.73873 Alpha virt. eigenvalues -- 0.74083 0.74600 0.74993 0.75368 0.75994 Alpha virt. eigenvalues -- 0.76505 0.76945 0.77016 0.77675 0.77709 Alpha virt. eigenvalues -- 0.78960 0.79210 0.79678 0.80177 0.80524 Alpha virt. eigenvalues -- 0.81680 0.81697 0.82838 0.83443 0.84039 Alpha virt. eigenvalues -- 0.84685 0.84799 0.84828 0.85294 0.86595 Alpha virt. eigenvalues -- 0.86741 0.87164 0.87394 0.87868 0.88100 Alpha virt. eigenvalues -- 0.89377 0.89803 0.90559 0.91137 0.91768 Alpha virt. eigenvalues -- 0.92221 0.92328 0.92641 0.92772 0.93705 Alpha virt. eigenvalues -- 0.94003 0.94033 0.94327 0.94825 0.95670 Alpha virt. eigenvalues -- 0.97450 0.97742 0.98495 1.00012 1.00597 Alpha virt. eigenvalues -- 1.00665 1.01074 1.01846 1.02075 1.02926 Alpha virt. eigenvalues -- 1.03001 1.04246 1.05185 1.05447 1.05882 Alpha virt. eigenvalues -- 1.06629 1.06991 1.07433 1.07631 1.08098 Alpha virt. eigenvalues -- 1.08512 1.08801 1.09480 1.09790 1.10352 Alpha virt. eigenvalues -- 1.10964 1.11881 1.12485 1.12864 1.13360 Alpha virt. eigenvalues -- 1.13367 1.14158 1.14947 1.15887 1.16108 Alpha virt. eigenvalues -- 1.17130 1.17589 1.19198 1.20470 1.21159 Alpha virt. eigenvalues -- 1.22699 1.23320 1.23826 1.25484 1.26582 Alpha virt. eigenvalues -- 1.27677 1.28490 1.29669 1.30965 1.32391 Alpha virt. eigenvalues -- 1.32981 1.34396 1.35181 1.37242 1.38598 Alpha virt. eigenvalues -- 1.38775 1.40838 1.42957 1.43888 1.44221 Alpha virt. eigenvalues -- 1.44766 1.46018 1.47173 1.48213 1.48443 Alpha virt. eigenvalues -- 1.48596 1.50156 1.50866 1.51297 1.51647 Alpha virt. eigenvalues -- 1.52289 1.52676 1.54197 1.54507 1.55094 Alpha virt. eigenvalues -- 1.55600 1.56010 1.56474 1.56705 1.57697 Alpha virt. eigenvalues -- 1.58479 1.58955 1.59309 1.59621 1.60146 Alpha virt. eigenvalues -- 1.60829 1.61340 1.62151 1.62603 1.62879 Alpha virt. eigenvalues -- 1.63270 1.63782 1.64010 1.64919 1.65860 Alpha virt. eigenvalues -- 1.66785 1.67352 1.67602 1.68556 1.68745 Alpha virt. eigenvalues -- 1.70021 1.70945 1.71818 1.72251 1.72872 Alpha virt. eigenvalues -- 1.73966 1.74363 1.75696 1.75819 1.78324 Alpha virt. eigenvalues -- 1.78586 1.79013 1.79896 1.80719 1.84032 Alpha virt. eigenvalues -- 1.84464 1.85566 1.87111 1.88694 1.89504 Alpha virt. eigenvalues -- 1.91015 1.91625 1.92000 1.94886 1.95830 Alpha virt. eigenvalues -- 1.97856 1.98753 1.99882 2.00463 2.00855 Alpha virt. eigenvalues -- 2.01483 2.02859 2.04071 2.04195 2.04316 Alpha virt. eigenvalues -- 2.05689 2.06535 2.06751 2.07648 2.08009 Alpha virt. eigenvalues -- 2.08984 2.09988 2.10154 2.11226 2.11950 Alpha virt. eigenvalues -- 2.13143 2.13325 2.14088 2.14639 2.14827 Alpha virt. eigenvalues -- 2.15314 2.16430 2.17398 2.17837 2.18264 Alpha virt. eigenvalues -- 2.20113 2.21458 2.21861 2.22675 2.23114 Alpha virt. eigenvalues -- 2.23828 2.24249 2.25013 2.25401 2.26041 Alpha virt. eigenvalues -- 2.27205 2.27976 2.30001 2.30686 2.32439 Alpha virt. eigenvalues -- 2.33660 2.35636 2.35912 2.36815 2.37459 Alpha virt. eigenvalues -- 2.38986 2.39857 2.41013 2.41264 2.42037 Alpha virt. eigenvalues -- 2.42567 2.43213 2.44635 2.45677 2.46816 Alpha virt. eigenvalues -- 2.48193 2.48484 2.49285 2.50282 2.51406 Alpha virt. eigenvalues -- 2.53263 2.54794 2.56752 2.57314 2.58325 Alpha virt. eigenvalues -- 2.61277 2.61507 2.61976 2.62970 2.63564 Alpha virt. eigenvalues -- 2.65125 2.65778 2.66523 2.66696 2.68272 Alpha virt. eigenvalues -- 2.68603 2.70470 2.71381 2.71948 2.72134 Alpha virt. eigenvalues -- 2.74016 2.74115 2.74318 2.75946 2.76083 Alpha virt. eigenvalues -- 2.76851 2.77093 2.78924 2.80911 2.81274 Alpha virt. eigenvalues -- 2.81764 2.82830 2.85381 2.86027 2.86962 Alpha virt. eigenvalues -- 2.87836 2.88097 2.90363 2.90925 2.91735 Alpha virt. eigenvalues -- 2.92771 2.94091 2.99906 3.00288 3.03360 Alpha virt. eigenvalues -- 3.06490 3.14556 3.14689 3.16932 3.17870 Alpha virt. eigenvalues -- 3.18410 3.22422 3.26366 3.29628 3.32207 Alpha virt. eigenvalues -- 3.32789 3.35082 3.36875 3.40507 3.42696 Alpha virt. eigenvalues -- 3.45306 3.55754 3.57861 3.69441 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 H 0.181477 2 H 0.199600 3 H 0.144714 4 H 0.169244 5 H 0.200486 6 H 0.154881 7 H 0.174107 8 H 0.175376 9 H 0.159004 10 H 0.201535 11 H 0.170035 12 H 0.236477 13 H 0.196063 14 H 0.253174 15 H 0.197085 16 H 0.196722 17 H 0.174699 18 H 0.202430 19 H 0.184098 20 H 0.251326 21 H 0.253116 22 H 0.237764 23 H 0.224456 24 H 0.276745 25 H 0.274742 26 H 0.288864 27 C 0.288643 28 C 0.438035 29 C 0.179669 30 C 0.671160 31 C 0.629330 32 C -0.189929 33 C 0.192452 34 C 0.304867 35 C -0.216332 36 C 0.643337 37 C -0.346264 38 C 0.019058 39 C 0.059581 40 C 0.031165 41 C 0.048185 42 C 0.039715 43 C 0.021976 44 C 0.362549 45 C 0.331117 46 C -0.030771 47 C -0.039325 48 N -0.635521 49 N -0.634550 50 N -0.648337 51 N -0.849651 52 N -0.845709 53 N -0.618108 54 N -0.597554 55 O -0.478682 56 O -0.493232 57 O -0.489193 58 O -0.477911 59 O -0.546307 60 O -0.533606 61 O -0.553815 62 O -0.503076 63 O -0.540651 64 O -0.512739 65 O -0.487220 66 O -0.505530 67 O -0.521746 68 O -0.555096 69 O -0.559278 70 O -0.548954 71 O -0.620052 72 P 1.201754 73 P 1.275869 74 P 1.235114 75 H 0.310801 76 H 0.308192 77 H 0.306842 78 H 0.301509 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 C 0.470120 28 C 0.637635 29 C 0.179669 30 C 0.671160 31 C 0.629330 32 C -0.045215 33 C 0.361696 34 C 0.505353 35 C -0.216332 36 C 0.643337 37 C -0.017276 38 C 0.194435 39 C 0.218585 40 C 0.232700 41 C 0.218220 42 C 0.276192 43 C 0.218038 44 C 0.615723 45 C 0.528202 46 C 0.340650 47 C 0.347204 48 N -0.635521 49 N -0.634550 50 N -0.648337 51 N -0.849651 52 N -0.845709 53 N -0.113666 54 N -0.135335 55 O -0.167882 56 O -0.185041 57 O -0.182351 58 O -0.176401 59 O -0.546307 60 O -0.533606 61 O -0.553815 62 O -0.503076 63 O -0.540651 64 O -0.512739 65 O -0.210475 66 O -0.230787 67 O -0.232882 68 O -0.555096 69 O -0.559278 70 O -0.548954 71 O -0.620052 72 P 1.201754 73 P 1.275869 74 P 1.235114 75 H 0.000000 76 H 0.000000 77 H 0.000000 78 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 41051.8321 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.2548 Y= 2.5314 Z= 6.1013 Tot= 10.5724 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C21H30N7O17P3\MILO\23-Dec-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\NADPH_3307\\0,1\ H,0,-2.8919881944,-4.6350573383,3.0455783751\H,0,-1.2129197511,-0.7460 922206,-1.8095238112\H,0,0.0142354269,7.9892386486,1.8447597335\H,0,0. 439991214,5.7106920504,1.1021477149\H,0,-0.6451625505,4.1076558022,4.8 233355686\H,0,0.0768586338,8.1823420167,4.4066284338\H,0,-1.5910992053 ,8.037704094,3.8924493085\H,0,0.4299833275,-3.8144464683,-4.5563353662 \H,0,0.2323209139,3.8994256241,-0.4467657023\H,0,-1.1056958859,-2.4367 715323,-3.3260717151\H,0,-1.6485170463,3.7763129054,1.045926296\H,0,1. 8978239755,-4.6256630736,-2.3086563459\H,0,1.3620209164,1.457648166,1. 0014109707\H,0,-1.2209200797,-4.5486107929,-1.1123425766\H,0,-0.089291 2359,2.7637787105,3.216226444\H,0,2.7242705161,-2.8391516415,-3.791280 0612\H,0,1.457670369,-1.7160773737,-3.2336723871\H,0,2.9721567716,3.81 06810987,-0.0136819706\H,0,2.4635980489,2.5346387087,-1.1547834941\H,0 ,-3.2870107313,-0.3051445423,4.0058081063\H,0,-2.6960791643,0.60427570 49,2.646497699\H,0,-1.6235494762,7.4750282946,7.6958961163\H,0,-1.0733 387751,8.2937967753,6.2884053105\H,0,-0.4897203153,-5.8295874412,-4.29 66791566\H,0,0.2462922518,1.2139557874,-0.9634754063\H,0,-1.601567029, 1.2697638813,0.7222024008\C,0,-2.7172949604,-3.7373576101,2.4562388359 \C,0,-1.5790566478,-1.2005700768,-0.9011499396\C,0,-2.3568104677,-1.50 10868927,1.0654147557\C,0,-2.0611910731,-2.7754294429,0.5856413942\C,0 ,-2.8280708555,-1.4263461663,2.3969577281\C,0,-0.1604175587,7.16502209 46,2.5301515465\C,0,0.0713846491,5.9197379312,2.0990174067\C,0,-0.5222 948696,4.9927505958,4.2083708115\C,0,-0.7804697745,6.2080345936,4.7416 733022\C,0,-1.2242572123,6.2156320984,6.1564380627\C,0,-0.6364230001,7 .4842729103,3.9286999768\C,0,0.1849881639,-4.185719607,-3.5508972047\C ,0,0.1090675586,2.9086578271,0.0166758362\C,0,-1.0823022534,-3.4808831 402,-2.9967473397\C,0,-0.8576101979,3.0337105525,1.2166334862\C,0,1.24 90273727,-3.7705932439,-2.5183887502\C,0,1.4147949418,2.5210265817,0.7 288625783\C,0,-0.8900957849,-3.5734228582,-1.4795170638\C,0,0.07813549 76,3.459719423,2.3879503525\C,0,2.0862353337,-2.5655056264,-2.94677108 95\C,0,2.65811383,2.768190194,-0.1050907541\N,0,-2.2174208961,-3.93524 60393,1.2278676016\N,0,-3.0177134921,-2.5834440609,3.065774951\N,0,-2. 055589627,-0.5359875146,0.1152767543\N,0,-1.5623831234,-2.5746691741,- 0.7009864799\N,0,-0.1125670852,4.790896023,2.9105393104\N,0,-3.1004564 879,-0.2551532145,3.0135472818\N,0,-1.4753775158,7.4621547734,6.695821 1952\O,0,-4.2633115845,-4.9433193301,-4.6485464758\O,0,-2.9244129745,- 2.9660275686,-5.464085899\O,0,2.1175356336,-2.1059176241,0.5237193895\ O,0,5.906051541,0.8159480711,0.1683146947\O,0,-1.4042803052,5.19561084 8,6.8215796381\O,0,-1.8540588825,-5.3608422259,-5.5632942755\O,0,1.456 1803869,-0.1937547166,-1.1652886975\O,0,4.4914878137,1.1631202382,-2.0 369932143\O,0,0.5323917643,-3.4359971758,-1.3038356082\O,0,1.423353894 8,3.3362677204,1.8984393529\O,0,0.0726481499,-5.5854472987,-3.53213406 15\O,0,-0.3281582812,2.0055534064,-0.9710638463\O,0,-1.4017053172,1.77 1682169,1.5475107224\O,0,-2.3349881171,-4.0922826117,-3.323529201\O,0, 2.9812004253,-2.1653361462,-1.8938953497\O,0,3.7655626206,1.9549203528 ,0.3754233997\O,0,3.8530071113,-0.5533832439,-0.1735921136\P,0,-2.7566 612325,-4.4327845064,-4.8305815668\P,0,2.4782209505,-1.1794285291,-0.7 20934328\P,0,4.4958232122,0.9193203552,-0.5822592528\H,0,-4.3074308361 ,-5.9140350122,-4.6157620276\H,0,-2.9516028201,-2.9891363115,-6.435837 6995\H,0,1.4452350131,-2.7632569186,0.2363959299\H,0,6.5625021754,0.36 42273122,-0.3878690051\\Version=IA64L-G03RevC.02\State=1-A\HF=-3483.39 16474\RMSD=8.901e-09\Dipole=-0.1391745,-1.025015,-4.0288295\PG=C01 [X( C21H30N7O17P3)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 10 minutes 33.9 seconds. File lengths (MBytes): RWF= 221 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 09:36:54 2006.